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Compound Detail

CHEMBL1672645

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O=c1cc(CCCC2(F)CC2)c2c(=O)[nH]c(C(F)F)nc2o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1672645
Phase Preclinical
Structure Type MOL
InChI Key DNKJUZHUURYUHX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

314.3
MW (Da)
2.64
ALogP
4
HBA
1
HBD
76.0
PSA (Ų)
0.92
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H13F3N2O3
MW 314.26
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.54

Activity Summary

EC50 1 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hydroxycarboxylic acid receptor 2
CHEMBL3785
 EC50 6.55 6.55 281.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hydroxycarboxylic acid receptor 2 EC50 = 281.0 nM 6.55 Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as... 24900295

Literature References

PubMed DOI Target Context # Activities
24900295 10.1021/ml100251u Hydroxycarboxylic acid receptor 2 1

Data from ChEMBL 36 via Core Engine