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Compound Detail

CHEMBL1389429

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Cc1cccc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2cccc(Oc3ccccc3)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1389429
Phase Preclinical
Structure Type MOL
InChI Key AWJUNLCKTSHNJU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

468.5
MW (Da)
6.03
ALogP
6
HBA
1
HBD
79.7
PSA (Ų)
0.35
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 C27H20N2O4S
MW 468.53
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.45

Activity Summary

IC50 1 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NS3
CHEMBL1293269
 IC50 5.52 5.52 3018.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NS3 IC50 = 3018.0 nM 5.52 PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a... -

Data from ChEMBL 36 via Core Engine