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Compound Detail

CHEMBL2086610

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NC(=O)[C@@H]1CCCN1C(=O)c1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2086610
Phase Preclinical
Structure Type MOL
InChI Key SHWDGZATBYCHDN-QFIPXVFZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

413.5
MW (Da)
3.70
ALogP
3
HBA
2
HBD
92.5
PSA (Ų)
0.67
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 C25H23N3O3
MW 413.48
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.19

Activity Summary

IC50 1 meas. best 6.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 6.94 6.94 116.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 116.0 nM 6.94 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