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Compound Detail

CHEMBL1495335

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O=C1/C(=C/C=C/C=C/Nc2ccccc2)SC(=S)N1Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1495335
Phase Preclinical
Structure Type MOL
InChI Key PELKFTHIRBHGRQ-YGDSPFDBSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

378.5
MW (Da)
5.11
ALogP
4
HBA
1
HBD
32.3
PSA (Ų)
0.43
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18N2OS2
MW 378.52
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.29

Activity Summary

IC50 2 meas. best 4.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NS3
CHEMBL1293269
 IC50 4.76 4.76 17261.0 1
Unchecked
CHEMBL612545
 IC50 4.55 4.55 28026.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NS3 IC50 = 17261.0 nM 4.76 PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a... -
Unchecked IC50 = 28026.0 nM 4.55 PUBCHEM_BIOASSAY: Counterscreen for HCV NS3 helicase inhibitors: Fluorescence-ba... -

Data from ChEMBL 36 via Core Engine