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Compound Detail

CHEMBL3589792

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O=C(CCc1ccc(-c2ccc(O)c(Cl)c2)cc1)Nc1ccccc1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3589792
Phase Preclinical
Structure Type MOL
InChI Key OPQIHKJIAONALH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

395.8
MW (Da)
4.98
ALogP
3
HBA
3
HBD
86.6
PSA (Ų)
0.55
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 C22H18ClNO4
MW 395.84
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.66

Activity Summary

IC50 1 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hydroxycarboxylic acid receptor 2
CHEMBL3785
 IC50 6.44 6.44 365.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hydroxycarboxylic acid receptor 2 IC50 = 365.0 nM 6.44 Displacement of [3H]-nicotinic acid from N-flag-tagged human HCA2 receptor expre... 25737085

Literature References

PubMed DOI Target Context # Activities
25737085 10.1016/j.bmc.2015.02.018 Hydroxycarboxylic acid receptor 2 1

Data from ChEMBL 36 via Core Engine