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Compound Detail

CHEMBL1086656

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CC(Cc1nc(-c2ccc(O)cn2)no1)C(=O)NC1=C(C(=O)O)CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1086656
Phase Preclinical
Structure Type MOL
InChI Key QYBCKBVSSSDGAB-UHFFFAOYSA-N
1
Targets
6
Activities
2
Assay Types
10
PK Parameters
5
Publications
0
Known Names

Molecular Properties

372.4
MW (Da)
2.04
ALogP
7
HBA
3
HBD
138.4
PSA (Ų)
0.70
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 C18H20N4O5
MW 372.38
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.89

Activity Summary

Ki 4 meas. best 8.4
EC50 2 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hydroxycarboxylic acid receptor 2
CHEMBL3785
 Ki 8.4 7.44 4.0 4
Hydroxycarboxylic acid receptor 2
CHEMBL3785
 EC50 7.66 7.63 22.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 7.4 uM.hr.Kg/mg Rattus norvegicus
AUC 8.9 uM.hr.Kg/mg Rattus norvegicus
CL 1.1 mL.min-1.kg-1 Rattus norvegicus
CL 1.1 mL.min-1.kg-1 Rattus norvegicus
F 19.0 % Rattus norvegicus
F 23.0 % Rattus norvegicus
T1/2 3.6 hr Rattus norvegicus
T1/2 4.1 hr Rattus norvegicus
Vd 0.21 L.kg-1 Rattus norvegicus
Vd 0.25 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
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
Hydroxycarboxylic acid receptor 2 Ki = 8.0 nM 8.1 Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 ce... 20184326
Hydroxycarboxylic acid receptor 2 EC50 = 22.0 nM 7.66 Agonist activity at cloned human GPR109A receptor expressed in CHO-K1 cells by [... 20184326
Hydroxycarboxylic acid receptor 2 EC50 = 25.0 nM 7.6 Agonist activity at cloned human GPR109A receptor expressed in CHO-K1 cells by [... 20184326
Hydroxycarboxylic acid receptor 2 Ki = 230.0 nM 6.64 Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 ce... 20184326
Hydroxycarboxylic acid receptor 2 Ki = 240.0 nM 6.62 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 12
20184326 10.1021/jm100022r Rattus norvegicus 10
20184326 10.1021/jm100022r Hydroxycarboxylic acid receptor 3 2
20184326 10.1021/jm100022r Hydroxycarboxylic acid receptor 1 2
20184326 10.1021/jm100022r Unchecked 2

Data from ChEMBL 36 via Core Engine