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Compound Detail

CHEMBL391634

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CC(C)=CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL391634
Phase Preclinical
Structure Type MOL
InChI Key ZWZZRPIPPWFXRT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

422.5
MW (Da)
1.84
ALogP
8
HBA
1
HBD
91.1
PSA (Ų)
0.63
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 C23H30N6O2
MW 422.53
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.95

Activity Summary

IC50 1 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 6.55 6.55 284.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 284.0 nM 6.55 Inhibition of human DPP4 in Caco-2 cells by fluorescene assay 18052023

Literature References

PubMed DOI Target Context # Activities
18052023 10.1021/jm701280z Dipeptidyl peptidase 4 1

Data from ChEMBL 36 via Core Engine