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Compound Detail

CHEMBL3084935

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N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(I)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3084935
Phase Preclinical
Structure Type MOL
InChI Key SWTQPEVJGWLIDH-NOLJZWGESA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

509.4
MW (Da)
1.99
ALogP
5
HBA
2
HBD
92.5
PSA (Ų)
0.59
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H24IN3O3S2
MW 509.44
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -1.53

Activity Summary

IC50 2 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 7.64 7.64 23.0 1
Dipeptidyl peptidase 2
CHEMBL3976
 IC50 6.55 6.55 280.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 23.0 nM 7.64 Inhibitory activity against dipeptidylpeptidase IV. 14684294
Dipeptidyl peptidase 2 IC50 = 280.0 nM 6.55 Inhibitory activity against quiescent cell prolyl peptidase (QPP). 14684294

Literature References

PubMed DOI Target Context # Activities
14684294 10.1016/j.bmcl.2003.10.016 Dipeptidyl peptidase 4 1
14684294 10.1016/j.bmcl.2003.10.016 Dipeptidyl peptidase 2 1

Data from ChEMBL 36 via Core Engine