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Compound Detail

CHEMBL365000

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CC(C)=CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL365000
Phase Preclinical
Structure Type MOL
InChI Key RWNXMLKAIWDHLU-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

450.5
MW (Da)
1.67
ALogP
9
HBA
1
HBD
108.2
PSA (Ų)
0.45
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 C24H30N6O3
MW 450.54
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.95

Activity Summary

IC50 2 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 8.3 8.3 5.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 5.0 nM 8.3 Inhibitory concentration against dipeptidylpeptidase IV 15293982
Dipeptidyl peptidase 4 IC50 = 5.0 nM 8.3 Inhibition of human DPP4 in Caco-2 cells by fluorescene assay 18052023

Literature References

PubMed DOI Target Context # Activities
15293982 10.1021/jm030628v Dipeptidyl peptidase 4 1
18052023 10.1021/jm701280z Dipeptidyl peptidase 4 1

Data from ChEMBL 36 via Core Engine