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Compound Detail

CHEMBL2441837

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COC[C@H](C)N1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2441837
Phase Preclinical
Structure Type MOL
InChI Key CQMFJBQSRKSKOJ-JTQLQIEISA-N
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

394.3
MW (Da)
3.81
ALogP
4
HBA
1
HBD
68.5
PSA (Ų)
0.84
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 C19H21Cl2N3O2
MW 394.30
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.87

Activity Summary

Ki 4 meas. best 8.77
IC50 2 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 8
CHEMBL4657
 Ki 8.77 8.77 1.7 1
Dipeptidyl peptidase 9
CHEMBL4793
 Ki 8.64 8.64 2.3 1
Dipeptidyl peptidase 4
CHEMBL284
 Ki 8.13 7.82 7.4 2
Cytochrome P450 3A4
CHEMBL340
 IC50 4.89 4.89 13000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 8 Ki = 1.7 nM 8.77 Inhibition of DPP8 (unknown origin) 23964740
Dipeptidyl peptidase 9 Ki = 2.3 nM 8.64 Inhibition of DPP9 (unknown origin) 23964740
Dipeptidyl peptidase 4 Ki = 7.4 nM 8.13 Inhibition of human DPP4 assessed as Gly-Pro-pNA cleavage preincubated for 40 mi... 23964740
Dipeptidyl peptidase 4 Ki = 31.0 nM 7.51 Inhibition of human DPP4 assessed as Gly-Pro-pNA cleavage preincubated for 40 mi... 23964740
Cytochrome P450 3A4 IC50 = 13000.0 nM 4.89 Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethyl coumar... 23964740
Cytochrome P450 3A4 IC50 = 13000.0 nM 4.89 Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethyl coumar... 23964740

Literature References

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

Data from ChEMBL 36 via Core Engine