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Compound Detail

CHEMBL218911

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C[C@H](c1nc(-c2ccc(NS(C)(=O)=O)cc2)no1)[C@H](N)C(=O)N1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL218911
Phase Preclinical
Structure Type MOL
InChI Key WGWUUVBDHZLMNM-FZMZJTMJSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

393.5
MW (Da)
1.16
ALogP
7
HBA
2
HBD
131.4
PSA (Ų)
0.75
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H23N5O4S
MW 393.47
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.68

Activity Summary

IC50 2 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 6.28 6.28 520.0 1
Dipeptidyl peptidase 2
CHEMBL3976
 IC50 5.27 5.27 5400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 520.0 nM 6.28 Inhibition of DPP4 16919457
Dipeptidyl peptidase 2 IC50 = 5400.0 nM 5.27 Inhibition of QPP 16919457

Literature References

PubMed DOI Target Context # Activities
16919457 10.1016/j.bmcl.2006.07.061 Dipeptidyl peptidase 4 1
16919457 10.1016/j.bmcl.2006.07.061 Dipeptidyl peptidase 2 1
16919457 10.1016/j.bmcl.2006.07.061 Dipeptidyl peptidase 8 1
16919457 10.1016/j.bmcl.2006.07.061 Dipeptidyl peptidase 9 1

Data from ChEMBL 36 via Core Engine