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Compound Detail

CHEMBL389624

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CCOC(=O)CN(Cc1ccc(C#N)cc1)[C@@H]1CN[C@H](C(=O)N2CCSC2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL389624
Phase Preclinical
Structure Type MOL
InChI Key ZQALEAYZNDRNBT-ROUUACIJSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

402.5
MW (Da)
1.19
ALogP
7
HBA
1
HBD
85.7
PSA (Ų)
0.69
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H26N4O3S
MW 402.52
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -1.36

Activity Summary

IC50 2 meas. best 7.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 7.87 7.87 13.6 1
Dipeptidyl peptidase 4
CHEMBL4653
 IC50 7.82 7.82 15.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 13.6 nM 7.87 Inhibition of DPP4 in human plasma by fluorescence assay 17113301
Dipeptidyl peptidase 4 IC50 = 15.3 nM 7.82 Inhibition of DPP4 in rat plasma by fluorescence assay 17113301

Literature References

PubMed DOI Target Context # Activities
17113301 10.1016/j.bmc.2006.10.059 Dipeptidyl peptidase 4 2

Data from ChEMBL 36 via Core Engine