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Compound Detail

CHEMBL2147192

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Cc1ccc2c3nc(N4CCC[C@@H](N)C4)n(Cc4ccccc4Cl)c3c(=O)n(C)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2147192
Phase Preclinical
Structure Type MOL
InChI Key QNTLSHNMRBPCNV-QGZVFWFLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

436.0
MW (Da)
3.83
ALogP
6
HBA
1
HBD
69.1
PSA (Ų)
0.53
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26ClN5O
MW 435.96
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.32

Activity Summary

IC50 1 meas. best 6.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 6.47 6.47 340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 340.0 nM 6.47 Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetri... 22938786

Literature References

PubMed DOI Target Context # Activities
22938786 10.1016/j.bmc.2012.07.046 Dipeptidyl peptidase 4 1

Data from ChEMBL 36 via Core Engine