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Compound Detail

CHEMBL1399109

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

Basic Information

ChEMBL ID CHEMBL1399109
Phase Preclinical
Structure Type MOL
InChI Key HZYXVMMMXAIHQN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

308.8
MW (Da)
3.84
ALogP
5
HBA
1
HBD
68.3
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H9ClN2O3S
MW 308.75
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.86

Activity Summary

IC50 1 meas. best 4.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NS3
CHEMBL1293269
 IC50 4.32 4.32 47828.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NS3 IC50 = 47828.0 nM 4.32 PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a... -

Data from ChEMBL 36 via Core Engine