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Compound Detail

CHEMBL4876894

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CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cc(C(=O)OC)ccc2F)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4876894
Phase Preclinical
Structure Type MOL
InChI Key HATRYXVNUZEIJK-QGZVFWFLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
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 -0.98

Activity Summary

IC50 1 meas. best 8.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 8.37 8.37 4.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 4.3 nM 8.37 Inhibition of human recombinant DPP4 using Gly-Pro-AMC as substrate preincubated... 34399391

Literature References

PubMed DOI Target Context # Activities
34399391 10.1016/j.ejmech.2021.113765 Dipeptidyl peptidase 9 1
34399391 10.1016/j.ejmech.2021.113765 Dipeptidyl peptidase 8 1
34399391 10.1016/j.ejmech.2021.113765 Dipeptidyl peptidase 4 1

Data from ChEMBL 36 via Core Engine