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Compound Detail

CHEMBL1309478

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Cc1csc(NC(=O)c2sc3nc(-c4cccs4)ccc3c2N)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1309478
Phase Preclinical
Structure Type MOL
InChI Key FMKRJNAUBWDCBD-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

372.5
MW (Da)
4.62
ALogP
7
HBA
2
HBD
80.9
PSA (Ų)
0.55
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H12N4OS3
MW 372.50
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -2.86

Activity Summary

EC50 2 meas. best 4.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 4.8 4.8 15700.0 1
HEK293
CHEMBL614818
 EC50 4.8 4.8 15750.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEK293 EC50 = 15750.0 nM 4.8 PUBCHEM_BIOASSAY: PMA/Ionomycin induced NF-kB luciferase assay in 293- NF-kB-Luc... -
Unchecked EC50 = 15700.0 nM 4.8 PUBCHEM_BIOASSAY: Counterscreen for Fluorescence in GFP-Spectra Wavelengths Caus... -

Data from ChEMBL 36 via Core Engine