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Compound Detail

CHEMBL604131

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CCc1nnn(-c2ccccc2)c1C(=O)N(C)c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL604131
Phase Preclinical
Structure Type MOL
InChI Key PAZOLTNDALKORT-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
3
PK Parameters
11
Publications
0
Known Names

Molecular Properties

340.8
MW (Da)
3.76
ALogP
4
HBA
0
HBD
51.0
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17ClN4O
MW 340.81
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.95

Activity Summary

EC50 8 meas. best 7.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G-protein coupled bile acid receptor 1
CHEMBL5409
 EC50 7.9 7.0183 12.6 6
Unchecked
CHEMBL612545
 EC50 6.23 6.23 584.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 6.8 mL.min-1.kg-1 Rattus norvegicus
CL 620.0 mL.min-1.g-1 Canis lupus familiaris
CL 320.0 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G-protein coupled bile acid receptor 1 EC50 = 12.59 nM 7.9 Agonist activity at human TGR5 receptor expressed in human U2-OS cells assessed ... 20097073
G-protein coupled bile acid receptor 1 EC50 = 12.59 nM 7.9 Agonist activity at human TGR5 38691888
G-protein coupled bile acid receptor 1 EC50 = 47.0 nM 7.33 Agonist activity at human TGR5 expressed in deoxycycline-induced Flp-In-CHO-TO c... 24900564
G-protein coupled bile acid receptor 1 EC50 = 53.0 nM 7.28 Agonist activity at human recombinant TGR5 receptor expressed in doxycycline-ind... -
Unchecked EC50 = 584.0 nM 6.23 Agonist activity at dog TGR5 expressed in uninduced Flp-In-CHO-TO cells assessed... 24900564
Unchecked EC50 = 584.0 nM 6.23 Agonist activity at dog TGR5 receptor expressed in CHO cells assessed as cAMP ac... -
G-protein coupled bile acid receptor 1 EC50 = 1420.0 nM 5.85 Agonist activity at human TGR5 expressed in uninduced Flp-In-CHO-TO cells assess... 24900564
G-protein coupled bile acid receptor 1 EC50 = 1423.0 nM 5.85 Agonist activity at human recombinant TGR5 receptor expressed in CHO cells asses... -

Literature References

PubMed DOI Target Context # Activities
24900564 10.1021/ml300277t G-protein coupled bile acid receptor 1 2
- 10.1039/C2MD20174G Liver microsome 2
- 10.1039/C2MD20174G G-protein coupled bile acid receptor 1 2
20097073 10.1016/j.bmcl.2010.01.003 G-protein coupled bile acid receptor 1 1
20097073 10.1016/j.bmcl.2010.01.003 Liver microsomes 1
24900564 10.1021/ml300277t No relevant target 1
24900564 10.1021/ml300277t Unchecked 1
24900564 10.1021/ml300277t Liver 1
24900564 10.1021/ml300277t Liver microsomes 1
- 10.1039/C2MD20174G Unchecked 1
38691888 10.1016/j.ejmech.2024.116462 G-protein coupled bile acid receptor 1 1

Data from ChEMBL 36 via Core Engine