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Compound Detail

CHEMBL227800

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

Basic Information

ChEMBL ID CHEMBL227800
Phase Preclinical
Structure Type MOL
InChI Key MTLKXJKUAPKJHX-ROUUACIJSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

358.5
MW (Da)
2.03
ALogP
5
HBA
1
HBD
59.4
PSA (Ų)
0.87
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 C19H26N4OS
MW 358.51
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -1.25

Activity Summary

IC50 2 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 8.15 8.15 7.1 1
Dipeptidyl peptidase 4
CHEMBL4653
 IC50 7.9 7.9 12.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 7.1 nM 8.15 Inhibition of DPP4 in human plasma by fluorescence assay 17113301
Dipeptidyl peptidase 4 IC50 = 12.5 nM 7.9 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