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Compound Detail

CHEMBL2086591

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N#Cc1ccc(C(=O)NCCC(=O)N2CCC[C@H]2C(N)=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2086591
Phase Preclinical
Structure Type MOL
InChI Key PWEFRWXAMACAFC-ZDUSSCGKSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

314.4
MW (Da)
0.15
ALogP
4
HBA
2
HBD
116.3
PSA (Ų)
0.80
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 C16H18N4O3
MW 314.35
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -1.58

Activity Summary

IC50 2 meas. best 7.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 7.51 7.51 31.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 31.0 nM 7.51 Inhibition of human DPP4 expressed in baculovirus expression system using Gly-Pr... 22503246
Dipeptidyl peptidase 4 IC50 = 31.0 nM 7.51 Inhibition of DPP-4 (unknown origin) 34428715

Literature References

PubMed DOI Target Context # Activities
22503246 10.1016/j.bmcl.2012.03.078 Dipeptidyl peptidase 4 1
34428715 10.1016/j.bmc.2021.116354 Dipeptidyl peptidase 4 1

Data from ChEMBL 36 via Core Engine