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Compound Detail

CHEMBL2425884

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CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ncccn2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2425884
Phase Preclinical
Structure Type MOL
InChI Key FGZNWCNJOLTLHF-CQSZACIVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

354.4
MW (Da)
-0.20
ALogP
8
HBA
1
HBD
99.0
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H22N6O2
MW 354.41
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.86

Activity Summary

IC50 1 meas. best 8.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 8.47 8.47 3.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 3.4 nM 8.47 Inhibition of human DPP-4 using Gly-pro-AMC as substrate preincubated for 10 min... 23994324

Literature References

PubMed DOI Target Context # Activities
23994324 10.1016/j.ejmech.2013.08.010 Dipeptidyl peptidase 9 1
23994324 10.1016/j.ejmech.2013.08.010 Dipeptidyl peptidase 8 1
23994324 10.1016/j.ejmech.2013.08.010 Dipeptidyl peptidase 4 1

Data from ChEMBL 36 via Core Engine