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Compound Detail

CHEMBL128604

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O=C(O)c1n[nH]c2c1CCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL128604
Phase Preclinical
Structure Type MOL
InChI Key FCYBBDFUBSEGMX-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

152.2
MW (Da)
0.60
ALogP
2
HBA
2
HBD
66.0
PSA (Ų)
0.62
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C7H8N2O2
MW 152.15
Aromatic Rings 1
Heavy Atoms 11
NP-Likeness -1.48

Activity Summary

EC50 6 meas. best 6.3
Ki 2 meas. best 6.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hydroxycarboxylic acid receptor 2
CHEMBL3785
 Ki 6.81 6.81 156.0 1
Hydroxycarboxylic acid receptor 2
CHEMBL4731
 Ki 6.81 6.81 156.0 1
Hydroxycarboxylic acid receptor 2
CHEMBL4420
 EC50 6.3 6.3 500.0 1
Hydroxycarboxylic acid receptor 2
CHEMBL3785
 EC50 6.07 5.7067 860.0 3
Rattus norvegicus
CHEMBL376
 EC50 5.19 5.175 6440.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hydroxycarboxylic acid receptor 2 Ki = 156.0 nM 6.81 Inhibition of [3H]-nicotinic acid (20 nM) binding to nicotinic acid receptor in ... 12930155
Hydroxycarboxylic acid receptor 2 Ki = 156.0 nM 6.81 Binding affinity at GPR109a 18983141
Hydroxycarboxylic acid receptor 2 EC50 = 500.0 nM 6.3 Agonist activity against mouse GPR109a assessed as forskolin-induced cAMP accumu... 18665582
Hydroxycarboxylic acid receptor 2 EC50 = 860.0 nM 6.07 Agonist activity at human cloned GPR109a receptor by forskolin-stimulated cAMP p... 17588745
Hydroxycarboxylic acid receptor 2 EC50 = 860.0 nM 6.07 Agonist activity against human GPR109a assessed as forskolin-induced cAMP accumu... 18665582
Rattus norvegicus EC50 = 6440.0 nM 5.19 G protein activation was measured by stimulation of [35S]GTP gamma-S binding to ... 12930155
Rattus norvegicus EC50 = 6970.0 nM 5.16 Potency required for stimulation of [35S]GTP gamma-S binding to rat spleen was d... 12930155
Hydroxycarboxylic acid receptor 2 EC50 = 10400.0 nM 4.98 Agonist activity against human GPR109a assessed as GTPgammaS binding 18665582

Literature References

PubMed DOI Target Context # Activities
18665582 10.1021/jm800258p Hydroxycarboxylic acid receptor 2 6
12930155 10.1021/jm030888c Rattus norvegicus 4
18983141 10.1021/jm800896z Hydroxycarboxylic acid receptor 2 2
12930155 10.1021/jm030888c Hydroxycarboxylic acid receptor 2 1
17588745 10.1016/j.bmcl.2007.06.028 Hydroxycarboxylic acid receptor 2 1
18665582 10.1021/jm800258p Mus musculus 1
19305397 10.1038/nchembio.155 Unchecked 1

Data from ChEMBL 36 via Core Engine