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Compound Detail

CHEMBL2005851

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Cc1nc2cc(-c3nc4cc(NC(=O)c5cccs5)ccc4[nH]3)ccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2005851
Phase Preclinical
Structure Type MOL
InChI Key ZJQTTZRQFIZKLN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

373.4
MW (Da)
4.73
ALogP
4
HBA
3
HBD
86.5
PSA (Ų)
0.43
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 C20H15N5OS
MW 373.44
Aromatic Rings 5
Heavy Atoms 27
NP-Likeness -2.02

Activity Summary

IC50 1 meas. best 4.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Apoptotic protease-activating factor 1
CHEMBL1795093
 IC50 4.38 4.38 41200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Apoptotic protease-activating factor 1 IC50 = 41200.0 nM 4.38 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of Apaf-1 in a Fluor... -

Data from ChEMBL 36 via Core Engine