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Compound Detail

CHEMBL2086609

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Cc1ccc(C(=O)Nc2ccc(C(=O)N3CCC[C@H]3C(N)=O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2086609
Phase Preclinical
Structure Type MOL
InChI Key GJZQERXHKZWVDO-KRWDZBQOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

351.4
MW (Da)
2.34
ALogP
3
HBA
2
HBD
92.5
PSA (Ų)
0.89
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 C20H21N3O3
MW 351.41
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.45

Activity Summary

IC50 1 meas. best 6.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 6.14 6.14 723.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 723.0 nM 6.14 Inhibition of human DPP4 expressed in baculovirus expression system using Gly-Pr... 22503246

Literature References

PubMed DOI Target Context # Activities
22503246 10.1016/j.bmcl.2012.03.078 Dipeptidyl peptidase 4 1

Data from ChEMBL 36 via Core Engine