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Compound Detail

CHEMBL2086594

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NC(=O)[C@@H]1CCCN1C(=O)CCNC(=O)c1ccc(-c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2086594
Phase Preclinical
Structure Type MOL
InChI Key MHZPDJIVZDHWLQ-SFHVURJKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

365.4
MW (Da)
1.95
ALogP
3
HBA
2
HBD
92.5
PSA (Ų)
0.82
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23N3O3
MW 365.43
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.07

Activity Summary

IC50 1 meas. best 6.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 6.97 6.97 107.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 107.0 nM 6.97 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