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Compound Detail

CHEMBL2441836

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COCCN1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2441836
Phase Preclinical
Structure Type MOL
InChI Key LKKWOSVPEMTNNP-UHFFFAOYSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

380.3
MW (Da)
3.42
ALogP
4
HBA
1
HBD
68.5
PSA (Ų)
0.86
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19Cl2N3O2
MW 380.28
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.06

Activity Summary

Ki 7 meas. best 8.72
IC50 3 meas. best 4.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 9
CHEMBL4793
 Ki 8.72 8.53 1.9 2
Dipeptidyl peptidase 8
CHEMBL4657
 Ki 8.27 8.21 5.4 2
Dipeptidyl peptidase 4
CHEMBL284
 Ki 8.22 7.7 6.0 3
Cytochrome P450 3A4
CHEMBL340
 IC50 4.85 4.6767 14000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 9 Ki = 1.9 nM 8.72 Inhibition of DPP9 (unknown origin) 23964740
Dipeptidyl peptidase 9 Ki = 4.6 nM 8.34 Inhibition of DPP9 (unknown origin) 23964740
Dipeptidyl peptidase 8 Ki = 5.4 nM 8.27 Inhibition of DPP8 (unknown origin) 23964740
Dipeptidyl peptidase 4 Ki = 6.0 nM 8.22 Inhibition of human DPP4 assessed as Gly-Pro-pNA cleavage preincubated for 40 mi... 23964740
Dipeptidyl peptidase 8 Ki = 7.1 nM 8.15 Inhibition of DPP8 (unknown origin) 23964740
Dipeptidyl peptidase 4 Ki = 8.3 nM 8.08 Inhibition of human DPP4 assessed as Gly-Pro-pNA cleavage preincubated for 40 mi... 23964740
Dipeptidyl peptidase 4 Ki = 160.0 nM 6.8 Inhibition of human DPP4 assessed as Gly-Pro-pNA cleavage preincubated for 40 mi... 23964740
Cytochrome P450 3A4 IC50 = 14000.0 nM 4.85 Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethyl coumar... 23964740
Cytochrome P450 3A4 IC50 = 23000.0 nM 4.64 Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethyl coumar... 23964740
Cytochrome P450 3A4 IC50 = 29000.0 nM 4.54 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

Data from ChEMBL 36 via Core Engine