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Compound Detail

CHEMBL1580969

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CCCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)O)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1580969
Phase Preclinical
Structure Type MOL
InChI Key WYMPXWBKIMANQJ-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

410.4
MW (Da)
4.99
ALogP
5
HBA
1
HBD
83.2
PSA (Ų)
0.49
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17F3N2O3S
MW 410.42
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.50

Activity Summary

IC50 2 meas. best 5.7
EC50 1 meas. best 4.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NS3
CHEMBL1293269
 IC50 5.7 5.7 1976.0 1
Unchecked
CHEMBL612545
 EC50 4.91 4.91 12300.0 1
Unchecked
CHEMBL612545
 IC50 4.52 4.52 30467.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NS3 IC50 = 1976.0 nM 5.7 PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a... -
Unchecked EC50 = 12300.0 nM 4.91 PUBCHEM_BIOASSAY: Counterscreen for Fluorescence in GFP-Spectra Wavelengths Caus... -
Unchecked IC50 = 30467.0 nM 4.52 PUBCHEM_BIOASSAY: Counterscreen for HCV NS3 helicase inhibitors: Fluorescence-ba... -

Data from ChEMBL 36 via Core Engine