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Compound Detail

CHEMBL1710676

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Cc1ccc(NC(=S)NC(NC(=O)OCc2ccccc2)C(Cl)(Cl)Cl)c(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1710676
Phase Preclinical
Structure Type MOL
InChI Key GEVJSBMETISKOB-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

460.8
MW (Da)
5.21
ALogP
3
HBA
3
HBD
62.4
PSA (Ų)
0.32
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20Cl3N3O2S
MW 460.81
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.48

Activity Summary

IC50 2 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL237
 IC50 5.7 5.38 1980.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor IC50 = 1980.0 nM 5.7 PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR)... -
Kappa-type opioid receptor IC50 = 8740.0 nM 5.06 PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid... -

Data from ChEMBL 36 via Core Engine