Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4453917

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cccc(F)c2C(=O)OC)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4453917
Phase Preclinical
Structure Type MOL
InChI Key DJNPQORDQNUTFC-MRXNPFEDSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

428.5
MW (Da)
0.93
ALogP
8
HBA
1
HBD
99.6
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25FN4O4
MW 428.46
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.90

Activity Summary

IC50 2 meas. best 7.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 7.03 7.03 93.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 93.2 nM 7.03 Inhibition of recombinant human DPP4 expressed in baculovirus infected Sf9 insec... 30642693
Dipeptidyl peptidase 4 IC50 = 93.2 nM 7.03 Inhibition of human recombinant DPP-4 34428715

Literature References

PubMed DOI Target Context # Activities
30642693 10.1016/j.bmc.2019.01.001 Mus musculus 4
30642693 10.1016/j.bmc.2019.01.001 Dipeptidyl peptidase 4 3
30642693 10.1016/j.bmc.2019.01.001 L02 2
30642693 10.1016/j.bmc.2019.01.001 ADMET 2
30642693 10.1016/j.bmc.2019.01.001 Dipeptidyl peptidase 8 1
30642693 10.1016/j.bmc.2019.01.001 Dipeptidyl peptidase 9 1
30642693 10.1016/j.bmc.2019.01.001 No relevant target 1
34428715 10.1016/j.bmc.2021.116354 Dipeptidyl peptidase 4 1

Data from ChEMBL 36 via Core Engine