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Compound Detail

CHEMBL2441830

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COc1ccccc1N1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2441830
Phase Preclinical
Structure Type MOL
InChI Key CKZFVWOHYQPQSY-UHFFFAOYSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

428.3
MW (Da)
4.99
ALogP
4
HBA
1
HBD
68.5
PSA (Ų)
0.64
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 C22H19Cl2N3O2
MW 428.32
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.97

Activity Summary

Ki 7 meas. best 8.72
IC50 3 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 Ki 8.72 8.11 1.9 3
Dipeptidyl peptidase 9
CHEMBL4793
 Ki 8.64 8.455 2.3 2
Dipeptidyl peptidase 8
CHEMBL4657
 Ki 8.42 8.415 3.8 2
Cytochrome P450 3A4
CHEMBL340
 IC50 6.1 5.89 800.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 Ki = 1.9 nM 8.72 Inhibition of human DPP4 assessed as Gly-Pro-pNA cleavage preincubated for 40 mi... 23964740
Dipeptidyl peptidase 9 Ki = 2.3 nM 8.64 Inhibition of DPP9 (unknown origin) 23964740
Dipeptidyl peptidase 8 Ki = 3.8 nM 8.42 Inhibition of DPP8 (unknown origin) 23964740
Dipeptidyl peptidase 8 Ki = 3.9 nM 8.41 Inhibition of DPP8 (unknown origin) 23964740
Dipeptidyl peptidase 4 Ki = 3.9 nM 8.41 Inhibition of human DPP4 assessed as Gly-Pro-pNA cleavage preincubated for 40 mi... 23964740
Dipeptidyl peptidase 9 Ki = 5.4 nM 8.27 Inhibition of DPP9 (unknown origin) 23964740
Dipeptidyl peptidase 4 Ki = 63.0 nM 7.2 Inhibition of human DPP4 assessed as Gly-Pro-pNA cleavage preincubated for 40 mi... 23964740
Cytochrome P450 3A4 IC50 = 800.0 nM 6.1 Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethyl coumar... 23964740
Cytochrome P450 3A4 IC50 = 800.0 nM 6.1 Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethyl coumar... 23964740
Cytochrome P450 3A4 IC50 = 3400.0 nM 5.47 Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethyl coumar... 23964740

Literature References

PubMed DOI Target Context # Activities
23964740 10.1021/jm4008906 Liver 3
23964740 10.1021/jm4008906 Cytochrome P450 3A4 3
23964740 10.1021/jm4008906 Voltage-gated inwardly rectifying potassium channel KCNH2 3
23964740 10.1021/jm4008906 Dipeptidyl peptidase 9 3
23964740 10.1021/jm4008906 Dipeptidyl peptidase 8 3
23964740 10.1021/jm4008906 Dipeptidyl peptidase 4 3
23964740 10.1021/jm4008906 Unchecked 2

Data from ChEMBL 36 via Core Engine