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Compound Detail

CHEMBL1428662

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CCc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3cccnc3)C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1428662
Phase Preclinical
Structure Type MOL
InChI Key IZBZZMZLSUFGPU-SFQUDFHCSA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

397.5
MW (Da)
3.87
ALogP
5
HBA
1
HBD
62.3
PSA (Ų)
0.59
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 C20H19N3O2S2
MW 397.53
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -2.25

Activity Summary

EC50 3 meas. best 5.54
IC50 1 meas. best 6.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.07 6.07 850.0 1
BJ
CHEMBL614358
 EC50 5.54 5.54 2876.0 1
Unchecked
CHEMBL612545
 EC50 4.89 4.89 12810.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 850.0 nM 6.07 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS of chemical inhibitors of B... -
BJ EC50 = 2876.0 nM 5.54 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 12810.0 nM 4.89 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -

Data from ChEMBL 36 via Core Engine