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Compound Detail

CHEMBL2331648

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CCNc1nc2c(c(C(N)=O)n1)CN(C(=O)CCc1ccc(OC(F)(F)F)cc1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2331648
Phase Preclinical
Structure Type MOL
InChI Key RJTJMAVCPOTSLB-UHFFFAOYSA-N
4
Targets
9
Activities
2
Assay Types
4
PK Parameters
20
Publications
0
Known Names

Molecular Properties

437.4
MW (Da)
2.42
ALogP
6
HBA
2
HBD
110.4
PSA (Ų)
0.69
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22F3N5O3
MW 437.42
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.34

Activity Summary

EC50 8 meas. best 8.64
IC50 1 meas. best 5.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G-protein coupled bile acid receptor 1
CHEMBL5409
 EC50 8.64 7.5517 2.3 6
Homo sapiens
CHEMBL372
 EC50 6.96 6.96 110.0 1
Unchecked
CHEMBL612545
 EC50 6.87 6.87 135.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.34 5.34 4600.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 8.05 mL.min-1.kg-1 Canis lupus familiaris
CL 184.0 mL.min-1.g-1 Homo sapiens
F 41.0 % Canis lupus familiaris
T1/2 0.84 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G-protein coupled bile acid receptor 1 EC50 = 2.3 nM 8.64 Agonist activity at human TGR5 expressed in deoxycycline-induced Flp-In-CHO-TO c... 24900564
G-protein coupled bile acid receptor 1 EC50 = 2.3 nM 8.64 Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 rece... 23337601
G-protein coupled bile acid receptor 1 EC50 = 75.0 nM 7.12 Agonist activity at human TGR5 expressed in uninduced Flp-In-CHO-TO cells assess... 24900564
G-protein coupled bile acid receptor 1 EC50 = 75.0 nM 7.12 Agonist activity at human TGR5 receptor in CHO cells assessed as elevation of cA... 23337601
G-protein coupled bile acid receptor 1 EC50 = 110.0 nM 6.96 Agonist activity at human TGR5 in human PBMC cells assessed as increase in intra... 24900564
Homo sapiens EC50 = 110.0 nM 6.96 Ex vivo activation of TGR5 in human PBMC assessed as elevation of cAMP level by ... 23337601
Unchecked EC50 = 135.0 nM 6.87 Agonist activity at dog TGR5 expressed in uninduced Flp-In-CHO-TO cells assessed... 24900564
G-protein coupled bile acid receptor 1 EC50 = 147.0 nM 6.83 Agonist activity at human recombinant TGR5 expressed in NCI-H716 cells assessed ... 24900564
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 4600.0 nM 5.34 Inhibition of human ERG 24900564

Literature References

PubMed DOI Target Context # Activities
24900564 10.1021/ml300277t Canis familiaris 6
24900564 10.1021/ml300277t G-protein coupled bile acid receptor 1 4
23337601 10.1016/j.bmcl.2012.12.076 G-protein coupled bile acid receptor 1 2
24900564 10.1021/ml300277t No relevant target 2
24900564 10.1021/ml300277t Plasma 2
24900564 10.1021/ml300277t MDCK 2
24900564 10.1021/ml300277t Bile acid receptor 2
24900564 10.1021/ml300277t Cytochrome P450 2C19 1
24900564 10.1021/ml300277t Cytochrome P450 2C9 1
24900564 10.1021/ml300277t Cytochrome P450 1A2 1
24900564 10.1021/ml300277t Cytochrome P450 2D6 1
24900564 10.1021/ml300277t Liver microsomes 1
24900564 10.1021/ml300277t Liver 1
24900564 10.1021/ml300277t Cytochrome P450 3A4 1
24900564 10.1021/ml300277t ADMET 1
24900564 10.1021/ml300277t Voltage-gated inwardly rectifying potassium channel KCNH2 1
24900564 10.1021/ml300277t Blood 1
23337601 10.1016/j.bmcl.2012.12.076 Liver microsomes 1
23337601 10.1016/j.bmcl.2012.12.076 Homo sapiens 1
23337601 10.1016/j.bmcl.2012.12.076 No relevant target 1

Data from ChEMBL 36 via Core Engine