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Structure SMILES Reaxys Registry Number Link to Reaxys Px CAS Reaxys Substance Link to CAS Registry Molecular Molecula Lipinski Veber Target Bioassay Measured Qualitativ Quantitat Structure SMILES Registry pX Chemical Name InChI Key LogP Target Name Action on Unit Reaxys Number Formula r Weight Number Number Species Details Parameter e value ive value Number Target N-((S)-1-((S)-1-formyl-2- CC(C)C[C@H](NC(=O)C1 ((S)-2-oxopyrrolidin-3- Sars Cov 3C-Like =CC2=CC=CC=C2N1)C(= Coronavir 1.3E+07 1.3E+07 10.7 yl)ethylcarbamoyl)-3- C22H28N4O4 412.489 HXJZYYCILNIXEI-BQFCYCMXSA-N2.331 4 1 Protease Inhibitor Inhibitory activityIC50 againstnM SARS-CoV= 3C-like protease catalyzed0.02 cleavage of TAMRA- SITSAVLQSGFRKMK-(DABCYL)-OH to TAMRA - SITSAVLQ and SGFRKMK- (DABCYL)-OH using 4.0 uM FRET substrate with the compound dissolved in 4 DMSO, pH 7.0 (HEPES buffer) O)N[C@@H](C[C@@H] idae 1CCNC1=O)C=O methylbutyl)-1H-indole-2- [Coronaviridae] carboxamide CC(C)C[C@H](NC(=O)[C N-[(benzyloxy)carbonyl]-L- Sars Cov 3C-Like @@H](NC(=O)OCC1=CC valyl-N1-{1-formyl-2-[(3S)- Coronavir =CC=C1)C(C)C)C(=O)NC( 1.5E+07 1.5E+07 10.2 C26H38N4O6 502.611 RUHYGYHBVKWREW-UZVDJONISA-N2.682 3 0 Protease Inhibitor Inhibitory activityIC50 againstnM SARS-CoV= 3C-like protease catalyzed0.06 cleavage of TAMRA- SITSAVLQSGFRKMK-(DABCYL)-OH to TAMRA - SITSAVLQ and SGFRKMK- (DABCYL)-OH using 4.0 uM FRET substrate with the compound dissolved in 4 DMSO, pH 7.0 (HEPES buffer) 2-oxopyrrolidin-3-yl]ethyl}- idae C[C@@H]1CCNC1=O)C= [Coronaviridae] O L-leucinamide CC[C@H](C)[C@H](NC(= O)[C@H](CO)NC(=O)[C @H](CCCCN)NC(=O)[C@ H](CCC(N)=O)NC(=O)[C @H](CO)NC(=O)[C@@H Spike SARS ](NC(=O)[C@@H](N)CO) glycoprotein [C@@H](C)O)C(=O)N[C 2.5E+07 2.5E+07 8.73 C56H94N14O20S1315.51 RBLTWUZIFRZOSV-SQWMWQRLSA-N-8.375 1 0 coronavir Inhibitor ConcentrationIC50 required fornM inhibition= of SARS CoV Spike1.88 protein binding to Angiotensin converting enzyme 2 [SARS @@H](C(C)C)C(=O)N[C us @@H](C)C(=O)N[C@@ coronavirus] H](CC1=CC=C(O)C=C1)C( =O)N[C@@H]([C@@H]( C)O)C(=O)N[C@@H](CC SC)C(O)=O 3C-like proteinase CC(C)C[C@H](NC(=O)[C (cleavage @@H](NC(=O)COC1=CC SARS (=CC=C1)N(C)C)C(C)C)C( product of 2.3E+07 2.3E+07 8.52 1417704-35-8 C35H46N6O6S678.853 CALSXGHSUKIJHM-GCIMQLSOSA-N3.516 2 0 coronavir Ki (inhibitionmuM constant) 0.003 =O)N[C@@H](C[C@@H Replicase ]1CCNC1=O)C(=O)C1=N us C2=CC=CC=C2S1 polyprotein 1ab) [SARS coronavirus] 3C-like proteinase CC(C)C[C@H](NC(=O)[C (cleavage @@H](NC(=O)OCC1=CC SARS =CC=C1)C(C)C)C(=O)N[C product of 2.3E+07 2.3E+07 8.39 1359941-93-7 C33H41N5O6S635.784 KSCRVOKQPYZBHZ-IXPOFIJOSA-N3.789 2 0 coronavir Ki (inhibitionmuM constant) 0.0041 @@H](C[C@@H]1CCNC Replicase 1=O)C(=O)C1=NC2=CC= us CC=C2S1 polyprotein 1ab) [SARS coronavirus] 3C-like proteinase CC(C)C[C@H](NC(=O)[C (cleavage @@H](NC(=O)COC1=CC SARS =C(O)C=C1)C(C)C)C(=O) product of 2.3E+07 2.3E+07 7.96 1359941-94-8 C33H41N5O7S651.784 ORLPJQUZUWTHRB-QIBSBUDHSA-N2.901 3 0 coronavir Ki (inhibitionmuM constant) 0.011 N[C@@H](C[C@@H]1C Replicase CNC1=O)C(=O)C1=NC2= us CC=CC=C2S1 polyprotein 1ab) [SARS coronavirus] 3C-like proteinase COC1=CC=C(OCC(=O)N[ (cleavage C@@H](C(C)C)C(=O)N[C SARS @@H](CC(C)C)C(=O)N[C product of 2.3E+07 2.3E+07 7.85 1383922-80-2 C34H43N5O7S665.811 DYFSDLMESFFYEO-KXDOSHFCSA-N3.222 3 0 coronavir Ki (inhibitionmuM constant) 0.014 @@H](C[C@@H]2CCNC Replicase 2=O)C(=O)C2=NC3=CC= us CC=C3S2)C=C1 polyprotein 1ab) [SARS coronavirus] sodium (2S)-2-((S)-2- (((benzyloxy)carbonyl)ami [Na+].CC(C)C[C@H](NC( no)-4-methylpentanamido)- 3C-like protease Coronavir =O)OCC1=CC=CC=C1)C( 2.3E+07 2.3E+07 7.7 1416992-39-6 C21H30N3O8S*Na507.54 BSPJDKCMFIPBAW-JPBGFCRCSA-M0.325 2 0 Inhibitor EC50 muM 0.02 - 0.05 =O)N[C@@H](CC1CCNC 1-hydroxy-3-(2- [Coronavirinae] inae 1=O)C(O)S([O-])(=O)=O oxopyrrolidin-3-yl)propane- 1-sulfonate 3C-like proteinase (cleavage OB(O)C1=CC(=CC(=C1)N SARS (=O)=O)C(=O)NC1=CC=C product of 1.9E+07 1.9E+07 7.66 693235-40-4 C20H16B2N4O10493.99 JBHJLTFEEOIBFO-UHFFFAOYSA-N1.798 3 1 coronavir Ki (inhibitionmuM constant) 0.022 (NC(=O)C2=CC(=CC(=C2) Replicase B(O)O)N(=O)=O)C=C1 us polyprotein 1ab) [SARS coronavirus] 3C-like proteinase CC(C)C[C@H](NC(=O)[C (cleavage @@H](NC(=O)COC1=CC SARS =CC=C1)C(C)C)C(=O)N[C product of 2.3E+07 2.3E+07 7.66 1383922-52-8 C33H41N5O6S635.784 APIXGBAHHCHXMO-WWZJJOFDSA-N3.307 3 0 coronavir Ki (inhibitionmuM constant) 0.022 @@H](C[C@@H]1CCNC Replicase 1=O)C(=O)C1=NC2=CC= us CC=C2S1 polyprotein 1ab) [SARS coronavirus] benzyl N-[(2S)-1-oxo-1- [(3S)-3-{[(2S)-1-oxo-3-[(3S)- 2-oxopyrrolidin-3-yl]-1- CC(C)NC(=O)C(=O)[C@H 3CL protease ](C[C@@H]1CCNC1=O) [(propan-2- Human NC(=O)[C@@H]1CC2(C [Human 3.3E+07 3.3E+07 7.6 yl)carbamoyl]propan-2- C36H46N6O7 674.797 BYAQBIUKMUHXDM-AMEOFWRWSA-N2.502 2 0 coronavir Inhibitor pIC50 no unit 7.6 CCC2)CN1C(=O)[C@H](C coronavirus C1=NC=CC=C1)NC(=O)O yl]carbamoyl}-2- us 229E 229E] CC1=CC=CC=C1 azaspiro[4.4]nonan-2-yl]-3- (pyridin-2-yl)propan-2- yl]carbamate 3C-like proteinase (cleavage SARS [H][C@](N)(CC1=CC=CC product of 1910408 1910408 7.52 63-91-2 L-phenylalanine C9H11NO2 165.192 COLNVLDHVKWLRT-QMMMGPOBSA-N0.84 4 2 coronavir Radioligand (/ligand)In vitro bindingKi (inhibition affinity ofmuM constant) the compound= towards 3C-like0.03 protease from SARS-CoV =C1)C(O)=O Replicase us polyprotein 1ab) [SARS coronavirus] 3C-like proteinase p-N,N- (cleavage dimethylaminobenzoic SARS CN(C)C1=CC=C(C=C1)C( product of 386867 386867 7.52 619-84-1 acid; 4- C9H11NO2 165.192 YDIYEOMDOWUDTJ-UHFFFAOYSA-N1.846 4 2 coronavir Radioligand (/ligand)In vitro bindingKi (inhibition affinity ofmuM constant) the compound= towards 3C-like0.03 protease from SARS-CoV O)=O Replicase (Dimethylamino)benzoic us polyprotein 1ab) acid [SARS coronavirus] 3C-like proteinase (cleavage SARS NC1=C(Cl)C=C(C=C1)N(= product of 638657 638657 7.52 121-87-9 2-Chloro-4-nitroaniline C6H5ClN2O2 172.571 LOCWBQIWHWIRGN-UHFFFAOYSA-N1.719 4 2 coronavir Radioligand (/ligand)In vitro bindingKi (inhibition affinity ofmuM constant) the compound= towards 3C-like0.03 protease from SARS-CoV O)=O Replicase us polyprotein 1ab) [SARS coronavirus] Severe Acute Respiratory SARS ClC1=CN=CC(OC(=O)C2 1.9E+07 1.9E+07 7.52 1087243-14-8 C14H9ClN2O2272.691 BOSZJNSICHFHMA-UHFFFAOYSA-N3.047 4 2 Inhibitory concentrationIC50 nM of compound (dissolved in DMSO)30 against 3CL Protease from Severe Acute Respiratory Syndrome Coronavirus expressed in Escherichia coli BL21(DE3) upon incubation in 50 mM HEPES, pH 7.5 for 30 minutes at RT =C3C=CNC3=CC=C2)=C1 Syndrome-Cov coronavir 3Clpro [SARS us coronavirus] Severe Acute Respiratory SARS ClC1=CN=CC(OC(=O)C2 1.9E+07 1.9E+07 7.52 1087243-14-8 C14H9ClN2O2272.691 BOSZJNSICHFHMA-UHFFFAOYSA-N3.047 4 2 Inhibitor Inhibitory concentrationIC50 nM of compound= against SEVERE ACUTE30 RESPIRATORY SYNDROME CORONAVIRUS 3CL PROTEASE (1 uM) using 100 uM ABZ-SVTLQSG-TYR(NO2)R as substrate upon incubation in 100 mM potassium phosphate, pH 8.0 at RT by FRET assay =C3C=CNC3=CC=C2)=C1 Syndrome-Cov coronavir 3Clpro [SARS us coronavirus] 3C-like proteinase (cleavage CN(C)C1=CC=C(C=C1)C( SARS =O)N[C@@H](CC1=CC= product of 1E+07 1E+07 7.52 C24H23ClN4O4466.924 NBBWJEWPUKPHPZ-QFIPXVFZSA-N4.859 4 2 coronavir Ki (inhibitionmuM constant) 0.03 CC=C1)C(=O)NC1=C(Cl)C Replicase =C(C=C1)N(=O)=O us polyprotein 1ab) [SARS coronavirus] Severe Acute CNC1=CC=C(C=C1)C(=O) Respiratory SARS N[C@@H](CC1=CC=CC= 2.6E+07 2.6E+07 7.52 C23H21ClN4O4452.897 FQYWZMLECXJNLM-NRFANRHFSA-N4.296 4 2 Inhibitor Inhibition constantKi (inhibition againstmuM constant) Severe acute= respiratory syndrome-Corona0.03 virus 3C-like protein (SARS-CoV 3CLpro) using fluorogenic tetradecapeptide substrate C1)C(=O)NC1=CC=C(C=C Syndrome-Cov coronavir 1Cl)N(=O)=O 3Clpro [SARS us coronavirus] CC(C)C[C@H](NC(=O)[C @@H](NC(=O)[C@H](C) N)C(C)C)C(=O)N[C@@H Sars Cov 3C-Like SARS ](CCC(N)=O)C(=O)N[C@ 2.6E+07 2.6E+07 7.51 608531-54-0 C39H64N12O11877.011 MTHIRMPEXOAXGC-MVIFFEANSA-N-4.414 1 0 Inhibitor Inhibitory concentrationIC50 muM of the compound= against SARS-CoV0.031 3C-like protease @H](CO)C(=O)NCC(=O) Protease [SARS coronavir N[C@@H](CC1=CC=CC= coronavirus] us C1)C(=O)N[C@@H](CCC NC(N)=N)C(O)=O benzyl N-[(1S)-1-{[(1S)-1- {[(2S)-1-(butylcarbamoyl)- CCCCNC(=O)C(=O)[C@H 1-oxo-3-[(3S)-2- ](C[C@@H]1CCNC1=O) oxopyrrolidin-3-yl]propan- 3CL protease SARS NC(=O)[C@H](CC(C)C)N 3.3E+07 3.3E+07 7.5 C33H43F3N6O7S724.802 SQARSOUMWKXROA-ZJZGAYNASA-N3.306 2 0 Inhibitor pIC50 no unit 7.5 C(=O)[C@H](CC1=NC(=C 2-yl]carbamoyl}-3- [SARS coronavir S1)C(F)(F)F)NC(=O)OCC1 methylbutyl]carbamoyl}-2- coronavirus] us =CC=CC=C1 [4-(trifluoromethyl)-1,3- thiazol-2- yl]ethyl]carbamate benzyl N-[(1S)-1-{[(1S)-1- {[(2S)-1-(butylcarbamoyl)- 1-oxo-3-[(3S)-2- CCCCNC(=O)C(=O)[C@H 3CL protease ](C[C@@H]1CCNC1=O) oxopyrrolidin-3-yl]propan- Human NC(=O)[C@H](CC(C)C)N [Human 3.3E+07 3.3E+07 7.5 2-yl]carbamoyl}-3- C33H43F3N6O7S724.802 SQARSOUMWKXROA-ZJZGAYNASA-N3.306 2 0 coronavir Inhibitor pIC50 no unit 7.5 C(=O)[C@H](CC1=NC(=C coronavirus S1)C(F)(F)F)NC(=O)OCC1 methylbutyl]carbamoyl}-2- us 229E 229E] =CC=CC=C1 [4-(trifluoromethyl)-1,3- thiazol-2- yl]ethyl]carbamate benzyl N-[(1S)-1-{[(1S)-1- {[(2S)-1-(butylcarbamoyl)- CCCCNC(=O)C(=O)[C@H 1-oxo-3-[(3S)-2- ](C[C@@H]1CCNC1=O) 3CL protease SARS NC(=O)[C@H](CC(C)C)N oxopyrrolidin-3-yl]propan- 3.3E+07 3.3E+07 7.5 C33H46N6O7S 670.83 GKSGNHPHNGKDME-CQJMVLFOSA-N1.908 2 0 [SARS coronavir Inhibitor pIC50 no unit 7.5 C(=O)[C@H](CC1=NC=C( 2-yl]carbamoyl}-3- C)S1)NC(=O)OCC1=CC= coronavirus] us CC=C1 methylbutyl]carbamoyl}-2- (5-methyl-1,3-thiazol-2- yl)ethyl]carbamate benzyl N-[(1S)-1-{[(1S)-1- {[(2S)-1-(butylcarbamoyl)- CCCCNC(=O)C(=O)[C@H 1-oxo-3-[(3S)-2- 3CL protease ](C[C@@H]1CCNC1=O) Human NC(=O)[C@H](CC(C)C)N oxopyrrolidin-3-yl]propan-
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