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Compound Detail

CHEMBL3899923

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C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1CCC[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3899923
Phase Preclinical
Structure Type MOL
InChI Key PQEXJBQAOYIYHO-IYPPLZFMSA-N
2
Targets
15
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

795.0
MW (Da)
4.08
ALogP
11
HBA
3
HBD
195.2
PSA (Ų)
0.34
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H54N6O9S
MW 794.97
Aromatic Rings 2
Heavy Atoms 56
NP-Likeness 0.21

Activity Summary

Ki 14 meas. best 10.1
EC50 1 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NS3
CHEMBL1293269
 Ki 10.1 9.1314 0.1 14
Hepatitis C virus
CHEMBL379
 EC50 8.52 8.52 3.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NS3 Ki = 0.08 nM 10.1 Inhibition of HCV subtype 1b NS3 protease R155K mutant pre-incubated for 30 mins... -
NS3 Ki = 0.1 nM 10.0 Inhibition of HCV subtype 1b NS3 protease A156S mutant pre-incubated for 30 mins... -
NS3 Ki = 0.12 nM 9.92 Inhibition of HCV subtype 1b NS3 protease D168E mutant pre-incubated for 30 mins... -
NS3 Ki = 0.42 nM 9.38 Inhibition of HCV subtype 1b NS3 protease D168Q mutant pre-incubated for 30 mins... -
NS3 Ki = 0.45 nM 9.35 Inhibition of HCV subtype 1b NS3 protease D168G mutant pre-incubated for 30 mins... -
NS3 Ki = 0.56 nM 9.25 Inhibition of HCV subtype 1b NS3 protease R155N mutant pre-incubated for 30 mins... -
NS3 Ki = 0.65 nM 9.19 Inhibition of HCV subtype 1b NS3 protease D168V mutant pre-incubated for 30 mins... -
NS3 Ki = 0.78 nM 9.11 Inhibition of HCV subtype 1b NS3 protease D168T mutant pre-incubated for 30 mins... -
NS3 Ki = 0.86 nM 9.07 Inhibition of HCV subtype 1b NS3 protease D168A mutant pre-incubated for 30 mins... -
NS3 Ki = 1.5 nM 8.82 Inhibition of HCV subtype 1b NS3 protease D168Y mutant pre-incubated for 30 mins... -
NS3 Ki = 1.9 nM 8.72 Inhibition of HCV subtype 1b NS3 protease R155Q mutant pre-incubated for 30 mins... -
NS3 Ki = 2.3 nM 8.64 Inhibition of HCV subtype 1b NS3 protease R155G mutant pre-incubated for 30 mins... -
Hepatitis C virus EC50 = 3.0 nM 8.52 Antiviral activity against Hepatitis C virus subtype 1b infected in HBI10A cells... -
NS3 Ki = 3.4 nM 8.47 Inhibition of HCV subtype 1b NS3 protease A156T mutant pre-incubated for 30 mins... -
NS3 Ki = 15.0 nM 7.82 Inhibition of HCV subtype 1b NS3 protease A156V mutant pre-incubated for 30 mins... -

Data from ChEMBL 36 via Core Engine