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Compound Detail

CHEMBL1491676

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CCc1cc2c(=O)n(Cc3ccco3)c(SCc3c(C)noc3C)nc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1491676
Phase Preclinical
Structure Type MOL
InChI Key YNXMUUVYVNXPMH-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

401.5
MW (Da)
4.56
ALogP
8
HBA
0
HBD
74.1
PSA (Ų)
0.35
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19N3O3S2
MW 401.51
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -2.89

Activity Summary

EC50 1 meas. best 4.82
IC50 1 meas. best 4.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-1080
CHEMBL614580
 EC50 4.82 4.82 15300.0 1
NS3
CHEMBL1293269
 IC50 4.59 4.59 25623.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-1080 EC50 = 15300.0 nM 4.82 PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HT1080 cell... -
NS3 IC50 = 25623.0 nM 4.59 PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a... -

Data from ChEMBL 36 via Core Engine