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Compound Detail

CHEMBL201695

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CCC(NC(=O)CCNCC(=O)N1CCC[C@H]1C#N)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL201695
Phase Preclinical
Structure Type MOL
InChI Key WGVCCFSNQUSAKL-BHWOMJMDSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

342.4
MW (Da)
1.75
ALogP
4
HBA
2
HBD
85.2
PSA (Ų)
0.70
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H26N4O2
MW 342.44
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -1.18

Activity Summary

IC50 2 meas. best 6.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 6.35 6.35 447.0 1
Dipeptidyl peptidase 8
CHEMBL4657
 IC50 4.66 4.66 21961.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 447.0 nM 6.35 Inhibitory activity against DPP4 16392822
Dipeptidyl peptidase 8 IC50 = 21961.0 nM 4.66 Inhibitory activity against DPP8 16392822

Literature References

PubMed DOI Target Context # Activities
16392822 10.1021/jm0507781 Dipeptidyl peptidase 4 1
16392822 10.1021/jm0507781 Dipeptidyl peptidase 8 1
16392822 10.1021/jm0507781 Dipeptidyl peptidase 2 1

Data from ChEMBL 36 via Core Engine