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Compound Detail

CHEMBL238506

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COc1ccc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL238506
Phase Preclinical
Structure Type MOL
InChI Key KFYJNEZPHUKBFQ-WMZOPIPTSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

376.5
MW (Da)
1.08
ALogP
6
HBA
1
HBD
48.0
PSA (Ų)
0.85
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 C19H28N4O2S
MW 376.53
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -1.04

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 13.5 1
Dipeptidyl peptidase 4
CHEMBL4653
 IC50 7.77 7.77 16.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 13.5 nM 7.87 Inhibition of DPP4 in human plasma by fluorescence assay 17317162
Dipeptidyl peptidase 4 IC50 = 16.9 nM 7.77 Inhibition of DPP4 in rat plasma by fluorescence assay 17317162

Literature References

PubMed DOI Target Context # Activities
17317162 10.1016/j.bmcl.2007.01.110 Dipeptidyl peptidase 4 2

Data from ChEMBL 36 via Core Engine