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Compound Detail

CHEMBL1087302

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O=C(CCc1nc(-c2ccc(O)cn2)no1)NC1=C(C(=O)O)CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1087302
Phase Preclinical
Structure Type MOL
InChI Key QSICSVCKHDCRGR-UHFFFAOYSA-N
1
Targets
7
Activities
3
Assay Types
23
PK Parameters
11
Publications
0
Known Names

Molecular Properties

358.4
MW (Da)
1.80
ALogP
7
HBA
3
HBD
138.4
PSA (Ų)
0.71
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 C17H18N4O5
MW 358.35
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.17

Activity Summary

EC50 3 meas. best 7.68
IC50 2 meas. best 8.52
Ki 2 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hydroxycarboxylic acid receptor 2
CHEMBL3785
 IC50 8.52 8.46 3.0 2
Hydroxycarboxylic acid receptor 2
CHEMBL3785
 Ki 8.52 7.67 3.0 2
Hydroxycarboxylic acid receptor 2
CHEMBL3785
 EC50 7.68 7.66 21.0 3

Pharmacokinetic Data

Parameter Value Units Species
AUC 10.0 uM.hr.Kg/mg Rattus norvegicus
AUC 11.0 uM.hr.Kg/mg Canis lupus familiaris
AUC 3.0 uM.hr.Kg/mg Mus musculus
AUC 2.99 uM.hr.Kg/mg Mus musculus
AUC 3.64 uM.hr.Kg/mg Rattus norvegicus
CL 2.0 mL.min-1.kg-1 Rattus norvegicus
CL 1.3 mL.min-1.kg-1 Canis lupus familiaris
CL 2.0 mL.min-1.kg-1 Mus musculus
CL 2.0 mL.min-1.kg-1 Mus musculus
CL 1.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 3900.0 nM Mus musculus
F 22.0 % Rattus norvegicus
F 33.0 % Canis lupus familiaris
F 13.0 % Mus musculus
F 13.0 % Mus musculus
F 8.1 % Rattus norvegicus
T1/2 2.0 hr Rattus norvegicus
T1/2 2.1 hr Canis lupus familiaris
T1/2 1.3 hr Mus musculus
T1/2 1.4 hr Mus musculus
T1/2 2.2 hr Rattus norvegicus
Vd 0.11 L.kg-1 Rattus norvegicus
Vd 0.18 L.kg-1 Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hydroxycarboxylic acid receptor 2 IC50 = 3.0 nM 8.52 Displacement of [3H]nicotinic acid from human GPR109A receptor 21185185
Hydroxycarboxylic acid receptor 2 Ki = 3.0 nM 8.52 Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 ce... 20184326
Hydroxycarboxylic acid receptor 2 IC50 = 4.0 nM 8.4 Displacement of [3H]niacin from human niacin receptor expressed in CHO-KI cells 20444602
Hydroxycarboxylic acid receptor 2 EC50 = 21.0 nM 7.68 Agonist activity at cloned human GPR109A receptor expressed in CHO-K1 cells by [... 20184326
Hydroxycarboxylic acid receptor 2 EC50 = 21.0 nM 7.68 Agonist activity at human niacin receptor expressed in CHO-KI cells by [35S]GTPg... 20444602
Hydroxycarboxylic acid receptor 2 EC50 = 24.0 nM 7.62 Agonist activity at human recombinant GPR109A receptor expressed in CHO-K1 cells... 21185185
Hydroxycarboxylic acid receptor 2 Ki = 150.0 nM 6.82 Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 ce... 20184326

Literature References

PubMed DOI Target Context # Activities
20184326 10.1021/jm100022r Hydroxycarboxylic acid receptor 2 6
20444602 10.1016/j.bmcl.2010.04.001 Mus musculus 6
20184326 10.1021/jm100022r Rattus norvegicus 5
20184326 10.1021/jm100022r Canis familiaris 5
21185185 10.1016/j.bmcl.2010.11.116 Mus musculus 4
21185185 10.1016/j.bmcl.2010.11.116 Rattus norvegicus 4
21185185 10.1016/j.bmcl.2010.11.116 Hydroxycarboxylic acid receptor 2 3
20444602 10.1016/j.bmcl.2010.04.001 Hydroxycarboxylic acid receptor 2 2
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