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Compound Detail

CHEMBL4468423

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CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccccc2CC(=O)O)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4468423
Phase Preclinical
Structure Type MOL
InChI Key YNWRONOBZQDNSK-GOSISDBHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

410.5
MW (Da)
0.64
ALogP
7
HBA
2
HBD
110.6
PSA (Ų)
0.68
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26N4O4
MW 410.47
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.57

Activity Summary

IC50 1 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 7.05 7.05 89.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 89.8 nM 7.05 Inhibition of recombinant human DPP4 expressed in baculovirus infected Sf9 insec... 30642693

Literature References

PubMed DOI Target Context # Activities
30642693 10.1016/j.bmc.2019.01.001 Dipeptidyl peptidase 4 3

Data from ChEMBL 36 via Core Engine