Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.000401 4
Target name Tax id
Enoyl-[acyl-carrier-protein] reductase
Replicase polyprotein 1ab
665.446
Chemical Representations
InChI InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChI Key BOPGDPNILDQYTO-NNYOXOHSSA-N
SMILES NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1
Molecular Formula C21H29N7O14P2
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
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Match
Calculated Properties
logP -2.686 Computed by RDKit
Heavy Atom Count 44 Computed by RDKit
Ring Count 5 Computed by RDKit
Hydrogen Bond Acceptor Count 18 Computed by RDKit
Hydrogen Bond Donor Count 8 Computed by RDKit
Rotatable Bond Count 11 Computed by RDKit
Topological Polar Surface Area 317.620 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
SARS-CoV-2 Inhibition = 6.97 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells at 10 uM after 48 hours by high content imaging CHEMBL4303101
Replicase polyprotein 1ab Inhibition = 10.98 % SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate CHEMBL4495564
SARS-CoV-2 Inhibition = -0.01 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging CHEMBL4495565
SARS-CoV-2 Inhibition = -0.01 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging CHEMBL4495565
Enoyl-[acyl-carrier-protein] reductase Kcat = 10.8 /s Inhibition of wild-type Escherichia coli FabI catalytic activity CHEMBL4673265
Unchecked Kcat = 3.65 /s Inhibition of Escherichia coli FabI F203L mutant catalytic activity CHEMBL4673265
Unchecked Kcat = 0.38 /s Inhibition of Escherichia coli FabI F203V mutant catalytic activity CHEMBL4673265
Unchecked Kcat = 0.16 /s Inhibition of Escherichia coli FabI Y156V mutant catalytic activity CHEMBL4673265
Unchecked Kcat = 3.44 /s Inhibition of Escherichia coli FabI G93V mutant catalytic activity CHEMBL4673265
Enoyl-[acyl-carrier-protein] reductase Km = 70200.0 nM Inhibition of wild-type Escherichia coli FabI assessed as reduction in Km CHEMBL4673265
Unchecked Km = 51500.0 nM Inhibition of Escherichia coli FabI F203L mutant assessed as reduction in Km CHEMBL4673265
Unchecked Km = 44200.0 nM Inhibition of Escherichia coli FabI F203V mutant assessed as reduction in Km CHEMBL4673265
Unchecked Km = 41700.0 nM Inhibition of Escherichia coli FabI Y156V mutant assessed as reduction in Km CHEMBL4673265
Unchecked Km = 30900.0 nM Inhibition of Escherichia coli FabI G93V mutant assessed as reduction in Km CHEMBL4673265
Enoyl-[acyl-carrier-protein] reductase Kcat/Km = 0.15 microM/s Inhibition of wild-type Escherichia coli FabI assessed as ratio of Kcat/Km CHEMBL4673265
Unchecked Kcat/Km = 0.07 microM/s Inhibition of Escherichia coli FabI F203L mutant assessed as ratio of Kcat/Km CHEMBL4673265
Unchecked Kcat/Km = 0.009000000000000001 microM/s Inhibition of Escherichia coli FabI F203V mutant assessed as ratio of Kcat/Km CHEMBL4673265
Unchecked Kcat/Km = 0.004 microM/s Inhibition of Escherichia coli FabI Y156V mutant assessed as ratio of Kcat/Km CHEMBL4673265
Unchecked Kcat/Km = 0.11 microM/s Inhibition of Escherichia coli FabI G93V mutant assessed as ratio of Kcat/Km CHEMBL4673265