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Compound Detail

CHEMBL372746

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N#C[C@@H]1CCCN1C(=O)CNCCC(=O)N1CCN(C(=O)c2cc(F)cc(F)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL372746
Phase Preclinical
Structure Type MOL
InChI Key FFVYIARXOOWGNK-SFHVURJKSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

433.5
MW (Da)
0.74
ALogP
5
HBA
1
HBD
96.8
PSA (Ų)
0.67
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 C21H25F2N5O3
MW 433.46
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness -1.41

Activity Summary

IC50 2 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 8
CHEMBL4657
 IC50 6.7 6.7 202.0 1
Dipeptidyl peptidase 4
CHEMBL284
 IC50 6.17 6.17 676.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 8 IC50 = 202.0 nM 6.7 Inhibitory activity against DPP8 16392822
Dipeptidyl peptidase 4 IC50 = 676.0 nM 6.17 Inhibitory activity against DPP4 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