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Compound Detail

CHEMBL456145

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C1Cc2[nH]nc(-c3nn[nH]n3)c2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL456145
Phase Preclinical
Structure Type MOL
InChI Key LTQYSJKGRPGMPO-UHFFFAOYSA-N
5
Targets
14
Activities
3
Assay Types
6
PK Parameters
17
Publications
0
Known Names

Molecular Properties

176.2
MW (Da)
0.08
ALogP
4
HBA
2
HBD
83.1
PSA (Ų)
0.64
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C7H8N6
MW 176.18
Aromatic Rings 2
Heavy Atoms 13
NP-Likeness -1.94

Activity Summary

EC50 7 meas. best 6.54
IC50 6 meas. best 6.06
Ki 1 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hydroxycarboxylic acid receptor 2
CHEMBL3785
 EC50 6.54 6.125 286.0 4
Hydroxycarboxylic acid receptor 2
CHEMBL4420
 EC50 6.4 6.185 400.0 2
Hydroxycarboxylic acid receptor 2
CHEMBL3785
 Ki 6.3 6.3 505.0 1
Molecular identity unknown
CHEMBL612546
 IC50 6.06 6.06 870.0 1
Hydroxycarboxylic acid receptor 2
CHEMBL4420
 IC50 5.92 5.92 1200.0 2
Hydroxycarboxylic acid receptor 2
CHEMBL3785
 IC50 5.82 5.82 1500.0 2
Hydroxycarboxylic acid receptor 2
CHEMBL4731
 EC50 5.64 5.64 2300.0 1
Adipocyte
CHEMBL614658
 IC50 5.51 5.51 3100.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 52.0 mL.min-1.kg-1 Mus musculus
Cmax 16000.0 nM Mus musculus
F 93.0 % Mus musculus
T1/2 10.0 hr Mus musculus
Tmax 0.083 hr Mus musculus
Vd 13.0 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hydroxycarboxylic acid receptor 2 EC50 = 286.0 nM 6.54 Agonist activity at GPR109a expressed in CHO cells assessed as inhibition of for... 20363624
Hydroxycarboxylic acid receptor 2 EC50 = 286.0 nM 6.54 Agonist activity at human GPR109a expressed in CHO cells assessed as decrease in... 22435740
Hydroxycarboxylic acid receptor 2 EC50 = 400.0 nM 6.4 Agonist activity against mouse GPR109a assessed as GTPgammaS binding 18665582
Hydroxycarboxylic acid receptor 2 Ki = 505.0 nM 6.3 Displacement of [3H]nicotinic acid from human GPR109a receptor expressed in CHO ... 18665582
Molecular identity unknown IC50 = 870.0 nM 6.06 Antidyslipidemic activity in human adipocytes assessed as inhibition of isoprote... 20363624
Hydroxycarboxylic acid receptor 2 EC50 = 1080.0 nM 5.97 Agonist activity against mouse GPR109a assessed as forskolin-induced cAMP accumu... 18665582
Hydroxycarboxylic acid receptor 2 IC50 = 1200.0 nM 5.92 Displacement of [3H]nicotinic acid from mouse GPR109a receptor 19307116
Hydroxycarboxylic acid receptor 2 IC50 = 1200.0 nM 5.92 Displacement of [3H]nicotinic acid from mouse GPR10a receptor 20615702
Hydroxycarboxylic acid receptor 2 IC50 = 1500.0 nM 5.82 Displacement of [3H]nicotinic acid from human GPR109a receptor 19307116
Hydroxycarboxylic acid receptor 2 IC50 = 1500.0 nM 5.82 Displacement of [3H]nicotinic acid from human GPR10a receptor 20615702
Hydroxycarboxylic acid receptor 2 EC50 = 1650.0 nM 5.78 Agonist activity against human GPR109a assessed as forskolin-induced cAMP accumu... 18665582
Hydroxycarboxylic acid receptor 2 EC50 = 2300.0 nM 5.64 Agonist activity against human GPR109a assessed as GTPgammaS binding 18665582
Hydroxycarboxylic acid receptor 2 EC50 = 2300.0 nM 5.64 Agonist activity against rat GPR109a assessed as GTPgammaS binding 18665582
Adipocyte IC50 = 3100.0 nM 5.51 Inhibition isoproterenol-stimulated lipolysis in human adipocytes 18665582

Literature References

PubMed DOI Target Context # Activities
18665582 10.1021/jm800258p Mus musculus 11
18665582 10.1021/jm800258p Hydroxycarboxylic acid receptor 2 11
- 10.6019/CHEMBL3301361 ADMET 3
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
22435740 10.1021/jm2010964 Hydroxycarboxylic acid receptor 2 2
20615702 10.1016/j.bmcl.2010.06.041 Hydroxycarboxylic acid receptor 2 2
20363624 10.1016/j.bmcl.2010.03.062 Hydroxycarboxylic acid receptor 2 2
19307116 10.1016/j.bmcl.2009.03.014 Hydroxycarboxylic acid receptor 2 2
20363624 10.1016/j.bmcl.2010.03.062 Mus musculus 1
20363624 10.1016/j.bmcl.2010.03.062 Hydroxycarboxylic acid receptor 3 1
20363624 10.1016/j.bmcl.2010.03.062 Molecular identity unknown 1
22435740 10.1021/jm2010964 Hydroxycarboxylic acid receptor 3 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
18665582 10.1021/jm800258p Hydroxycarboxylic acid receptor 3 1
18665582 10.1021/jm800258p Adipocyte 1

Data from ChEMBL 36 via Core Engine