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Compound Detail

CHEMBL189220

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CC(C)(C)C(NC(=O)C[C@H](N)C(=O)N1CCC[C@H]1C#N)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL189220
Phase Preclinical
Structure Type MOL
InChI Key MDZKYXKTFWHKLJ-MZQXSQAVSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

356.5
MW (Da)
2.12
ALogP
4
HBA
2
HBD
99.2
PSA (Ų)
0.84
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 C20H28N4O2
MW 356.47
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -0.60

Activity Summary

IC50 2 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 6.6 6.6 251.0 1
Dipeptidyl peptidase 8
CHEMBL4657
 IC50 4.88 4.88 13217.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 251.0 nM 6.6 Inhibitory concentration against Dipeptidylpeptidase IV [DPP-IV] 15927466
Dipeptidyl peptidase 8 IC50 = 13217.0 nM 4.88 Inhibitory concentration against Dipeptidylpeptidase 8 15927466

Literature References

PubMed DOI Target Context # Activities
15927466 10.1016/j.bmcl.2005.04.051 Dipeptidyl peptidase 4 1
15927466 10.1016/j.bmcl.2005.04.051 Dipeptidyl peptidase 8 1

Data from ChEMBL 36 via Core Engine