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Compound Detail

CHEMBL219602

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

Basic Information

ChEMBL ID CHEMBL219602
Phase Preclinical
Structure Type MOL
InChI Key IGGQECSQOLALAQ-GWCFXTLKSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

379.4
MW (Da)
0.44
ALogP
7
HBA
2
HBD
145.4
PSA (Ų)
0.77
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 C16H21N5O4S
MW 379.44
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.64

Activity Summary

IC50 2 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 6.72 6.72 190.0 1
Dipeptidyl peptidase 2
CHEMBL3976
 IC50 4.57 4.57 26800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 190.0 nM 6.72 Inhibition of DPP4 16919457
Dipeptidyl peptidase 2 IC50 = 26800.0 nM 4.57 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