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Compound Detail

CHEMBL186877

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COc1cc(OC)cc(-c2nc(-c3ccc(Cl)cc3Cl)c(CN(C)C)c(N(C)C)n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL186877
Phase Preclinical
Structure Type MOL
InChI Key OQKGVLXLPHVTBK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

461.4
MW (Da)
5.26
ALogP
6
HBA
0
HBD
50.7
PSA (Ų)
0.48
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26Cl2N4O2
MW 461.39
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.03

Activity Summary

IC50 1 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 10.0 10.0 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 0.1 nM 10.0 Inhibitory concentration against Dipeptidyl peptidase IV 15324903

Literature References

PubMed DOI Target Context # Activities
15324903 10.1016/j.bmcl.2004.06.099 Dipeptidyl peptidase 4 1

Data from ChEMBL 36 via Core Engine