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Compound Detail

CHEMBL391813

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O=C(CCc1nc(-c2ccc(O)cc2)no1)Nc1ccccc1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL391813
Phase Preclinical
Structure Type MOL
InChI Key GRGWIIOJSGTREV-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
5
PK Parameters
7
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 -1.51

Activity Summary

IC50 5 meas. best 8.0
EC50 3 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hydroxycarboxylic acid receptor 2
CHEMBL3785
 IC50 8.0 8.0 10.0 2
Adipocyte
CHEMBL614658
 IC50 7.52 7.52 30.0 1
Hydroxycarboxylic acid receptor 2
CHEMBL3785
 EC50 6.92 6.92 120.0 2
Hydroxycarboxylic acid receptor 2
CHEMBL4420
 IC50 6.34 6.34 460.0 1
Hydroxycarboxylic acid receptor 2
CHEMBL4420
 EC50 5.8 5.8 1600.0 1
Mus musculus
CHEMBL375
 IC50 5.16 5.16 6900.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 0.18 uM.hr.Kg/mg Mus musculus
CL 34.0 mL.min-1.kg-1 Mus musculus
Cmax 120.0 nM Mus musculus
F 6.0 % Mus musculus
T1/2 1.3 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hydroxycarboxylic acid receptor 2 IC50 = 10.0 nM 8.0 Displacement of [3H]niacin from human GPR109A 17994679
Hydroxycarboxylic acid receptor 2 IC50 = 10.0 nM 8.0 Displacement of [3H]nicotinic acid from human GPR109A receptor 21185185
Adipocyte IC50 = 30.0 nM 7.52 Inhibition of lipolysis in human adipocytes 17994679
Hydroxycarboxylic acid receptor 2 EC50 = 120.0 nM 6.92 Agonist activity at human GPR109A expressed in CHOK1 cells by [35S]GTP-gamma-S b... 17994679
Hydroxycarboxylic acid receptor 2 EC50 = 120.0 nM 6.92 Agonist activity at human recombinant GPR109A receptor expressed in CHO-K1 cells... 21185185
Hydroxycarboxylic acid receptor 2 IC50 = 460.0 nM 6.34 Displacement of [3H]niacin from mouse GPR109A 17994679
Hydroxycarboxylic acid receptor 2 EC50 = 1600.0 nM 5.8 Agonist activity at mouse GPR109A by [35S]GTP-gamma-S binding assay 17994679
Mus musculus IC50 = 6900.0 nM 5.16 Reduction of plasma free fatty acid levels in po dosed mouse after 15 mins 17994679

Literature References

PubMed DOI Target Context # Activities
17994679 10.1021/jm700942d Mus musculus 10
17994679 10.1021/jm700942d Hydroxycarboxylic acid receptor 2 5
21185185 10.1016/j.bmcl.2010.11.116 Hydroxycarboxylic acid receptor 2 3
17994679 10.1021/jm700942d Adipocyte 1
17994679 10.1021/jm700942d ADMET 1
18983141 10.1021/jm800896z ADMET 1
18983141 10.1021/jm800896z Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine