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Compound Detail

CHEMBL1779714

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CC(C)(C)SC[C@@H]1C(=O)NCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1779714
Phase Preclinical
Structure Type MOL
InChI Key HZSCESFYCFULOF-MLGOLLRUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

417.5
MW (Da)
2.22
ALogP
4
HBA
2
HBD
75.4
PSA (Ų)
0.70
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 C19H26F3N3O2S
MW 417.50
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -0.96

Activity Summary

IC50 1 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 8.89 8.89 1.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 1.3 nM 8.89 Inhibition of recombinant human DPP-4 assessed as H-Gly-Pro-AMC cleavage after 1... 21570283

Literature References

PubMed DOI Target Context # Activities
21570283 10.1016/j.bmcl.2011.04.029 Dipeptidyl peptidase 4 1

Data from ChEMBL 36 via Core Engine