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Compound Detail

CHEMBL425756

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CC(C)(CC(=O)N1CCc2cc(F)cc(F)c2C1)NCC(=O)N1CCC[C@H]1C#N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL425756
Phase Preclinical
Structure Type MOL
InChI Key GPDZKJWJYYKLCJ-INIZCTEOSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
2.12
ALogP
4
HBA
1
HBD
76.4
PSA (Ų)
0.82
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 C21H26F2N4O2
MW 404.46
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -1.17

Activity Summary

IC50 2 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 7.66 7.66 22.0 1
Dipeptidyl peptidase 2
CHEMBL3976
 IC50 4.51 4.51 31165.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 22.0 nM 7.66 Inhibitory activity against DPP4 16392822
Dipeptidyl peptidase 2 IC50 = 31165.0 nM 4.51 Inhibitory activity against DPP2 16392822

Literature References

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

Data from ChEMBL 36 via Core Engine