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Compound Detail

CHEMBL236164

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O=C(CCc1nnc(-c2ccc(O)cc2)o1)Nc1ccccc1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL236164
Phase Preclinical
Structure Type MOL
InChI Key KFOWXNJOAUAKBU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

353.3
MW (Da)
2.71
ALogP
6
HBA
3
HBD
125.5
PSA (Ų)
0.62
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 C18H15N3O5
MW 353.33
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.25

Activity Summary

IC50 1 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hydroxycarboxylic acid receptor 2
CHEMBL3785
 IC50 6.48 6.48 330.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hydroxycarboxylic acid receptor 2 IC50 = 330.0 nM 6.48 Displacement of [3H]niacin from human GPR109A 17994679

Literature References

PubMed DOI Target Context # Activities
17994679 10.1021/jm700942d Hydroxycarboxylic acid receptor 2 2

Data from ChEMBL 36 via Core Engine