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Compound Detail

CHEMBL237248

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O=C(CCc1nc(-c2ccc(O)cn2)no1)Nc1ccccc1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL237248
Phase Preclinical
Structure Type MOL
InChI Key MUXOCPKISVWAGB-UHFFFAOYSA-N
3
Targets
9
Activities
3
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

354.3
MW (Da)
2.11
ALogP
7
HBA
3
HBD
138.4
PSA (Ų)
0.61
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 C17H14N4O5
MW 354.32
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.61

Activity Summary

IC50 4 meas. best 8.4
EC50 3 meas. best 7.57
Ki 2 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hydroxycarboxylic acid receptor 2
CHEMBL3785
 IC50 8.4 8.31 4.0 2
Hydroxycarboxylic acid receptor 2
CHEMBL3785
 Ki 8.4 7.66 4.0 2
Adipocyte
CHEMBL614658
 IC50 8.3 8.3 5.0 1
Hydroxycarboxylic acid receptor 2
CHEMBL3785
 EC50 7.57 7.57 27.0 3
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.38 4.38 42000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hydroxycarboxylic acid receptor 2 IC50 = 4.0 nM 8.4 Displacement of [3H]niacin from human GPR109A 17994679
Hydroxycarboxylic acid receptor 2 Ki = 4.0 nM 8.4 Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 ce... 20184326
Adipocyte IC50 = 5.0 nM 8.3 Inhibition of lipolysis in human adipocytes 17994679
Hydroxycarboxylic acid receptor 2 IC50 = 6.0 nM 8.22 Displacement of [3H]nicotinic acid from human GPR109A receptor 21185185
Hydroxycarboxylic acid receptor 2 EC50 = 27.0 nM 7.57 Agonist activity at human GPR109A expressed in CHOK1 cells by [35S]GTP-gamma-S b... 17994679
Hydroxycarboxylic acid receptor 2 EC50 = 27.0 nM 7.57 Agonist activity at cloned human GPR109A receptor expressed in CHO-K1 cells by [... 20184326
Hydroxycarboxylic acid receptor 2 EC50 = 27.0 nM 7.57 Agonist activity at human recombinant GPR109A receptor expressed in CHO-K1 cells... 21185185
Hydroxycarboxylic acid receptor 2 Ki = 120.0 nM 6.92 Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 ce... 20184326
Cytochrome P450 2C9 IC50 = 42000.0 nM 4.38 Inhibition of CYP2C9 in human liver microsomes 17994679

Literature References

PubMed DOI Target Context # Activities
20184326 10.1021/jm100022r Hydroxycarboxylic acid receptor 2 6
17994679 10.1021/jm700942d Hydroxycarboxylic acid receptor 2 3
21185185 10.1016/j.bmcl.2010.11.116 Hydroxycarboxylic acid receptor 2 3
17994679 10.1021/jm700942d Adipocyte 1
17994679 10.1021/jm700942d Cytochrome P450 2C8 1
17994679 10.1021/jm700942d Cytochrome P450 2C9 1
18983141 10.1021/jm800896z ADMET 1
18983141 10.1021/jm800896z Rattus norvegicus 1
20184326 10.1021/jm100022r Hydroxycarboxylic acid receptor 3 1
20184326 10.1021/jm100022r Hydroxycarboxylic acid receptor 1 1
20184326 10.1021/jm100022r Unchecked 1

Data from ChEMBL 36 via Core Engine