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Compound Detail

CHEMBL553006

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C[C@H](COc1ccc(C(N)=O)cc1)NCC(=O)c1ccsc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL553006
Phase Preclinical
Structure Type MOL
InChI Key AIIYAROLMUCDAD-LLVKDONJSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

318.4
MW (Da)
2.09
ALogP
5
HBA
2
HBD
81.4
PSA (Ų)
0.73
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H18N2O3S
MW 318.40
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.51

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 DPP-IV 17239592

Literature References

PubMed DOI Target Context # Activities
17239592 10.1016/j.bmcl.2006.12.074 Dipeptidyl peptidase 4 1

Data from ChEMBL 36 via Core Engine