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Compound Detail

CHEMBL238002

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CC(C)c1cc(C(=O)O)n[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL238002
Phase Preclinical
Structure Type MOL
InChI Key CHWXKAHFWLSLOQ-UHFFFAOYSA-N
4
Targets
7
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

154.2
MW (Da)
1.23
ALogP
2
HBA
2
HBD
66.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C7H10N2O2
MW 154.17
Aromatic Rings 1
Heavy Atoms 11
NP-Likeness -1.12

Activity Summary

EC50 5 meas. best 6.96
IC50 1 meas. best 5.58
Ki 1 meas. best 6.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hydroxycarboxylic acid receptor 2
CHEMBL3785
 EC50 6.96 6.02 109.7 2
Hydroxycarboxylic acid receptor 2
CHEMBL4731
 Ki 6.17 6.17 683.0 1
Hydroxycarboxylic acid receptor 2
CHEMBL3785
 IC50 5.58 5.58 2600.0 1
Rattus norvegicus
CHEMBL376
 EC50 4.86 4.76 13700.0 2
Hydroxycarboxylic acid receptor 3
CHEMBL4421
 EC50 4.38 4.38 41686.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hydroxycarboxylic acid receptor 2 EC50 = 109.65 nM 6.96 Agonist activity at human GPR109a expressed in human adipocytes assessed as decr... 17804224
Hydroxycarboxylic acid receptor 2 Ki = 683.0 nM 6.17 Inhibition of [3H]-nicotinic acid (20 nM) binding to nicotinic acid receptor in ... 12930155
Hydroxycarboxylic acid receptor 2 IC50 = 2600.0 nM 5.58 Agonist activity at GPR109A receptor expressed in CHOK1 cells assessed as inhibi... 17452318
Hydroxycarboxylic acid receptor 2 EC50 = 8300.0 nM 5.08 Agonist activity at human cloned GPR109a receptor by forskolin-stimulated cAMP p... 17588745
Rattus norvegicus EC50 = 13700.0 nM 4.86 G protein activation was measured by stimulation of [35S]GTP gamma-S binding to ... 12930155
Rattus norvegicus EC50 = 21800.0 nM 4.66 Potency required for stimulation of [35S]GTP gamma-S binding to rat spleen was d... 12930155
Hydroxycarboxylic acid receptor 3 EC50 = 41686.94 nM 4.38 Agonist activity at human GPR109b expressed in human adipocytes assessed as decr... 17804224

Literature References

PubMed DOI Target Context # Activities
12930155 10.1021/jm030888c Rattus norvegicus 4
17452318 10.1074/jbc.m701866200 Hydroxycarboxylic acid receptor 2 4
17804224 10.1016/j.bmcl.2007.07.101 Hydroxycarboxylic acid receptor 2 3
17452318 10.1074/jbc.m701866200 Rattus norvegicus 3
17452318 10.1074/jbc.m701866200 Mus musculus 2
12930155 10.1021/jm030888c Hydroxycarboxylic acid receptor 2 1
17804224 10.1016/j.bmcl.2007.07.101 Hydroxycarboxylic acid receptor 3 1
17588745 10.1016/j.bmcl.2007.06.028 Hydroxycarboxylic acid receptor 2 1

Data from ChEMBL 36 via Core Engine