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Compound Detail

CHEMBL1347122

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O=C(CCCSc1ccccc1)Nc1nc(-c2ccco2)c(-c2ccco2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1347122
Phase Preclinical
Structure Type MOL
InChI Key COJVIAYNALTYEO-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

410.5
MW (Da)
6.17
ALogP
6
HBA
1
HBD
68.3
PSA (Ų)
0.28
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18N2O3S2
MW 410.52
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.75

Activity Summary

IC50 2 meas. best 5.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NS3
CHEMBL1293269
 IC50 5.25 5.25 5615.0 1
Unchecked
CHEMBL612545
 IC50 4.49 4.49 32288.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NS3 IC50 = 5615.0 nM 5.25 PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a... -
Unchecked IC50 = 32288.0 nM 4.49 PUBCHEM_BIOASSAY: Counterscreen for HCV NS3 helicase inhibitors: Fluorescence-ba... -

Data from ChEMBL 36 via Core Engine