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Compound Detail

CHEMBL241252

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O=C([C@@H]1C[C@H](N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CN1)N1CCSC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL241252
Phase Preclinical
Structure Type MOL
InChI Key ZVXHJLAUJDNUSO-GJZGRUSLSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

415.5
MW (Da)
1.49
ALogP
6
HBA
1
HBD
51.7
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H24F3N5OS
MW 415.49
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -1.74

Activity Summary

IC50 2 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 8.82 8.82 1.5 1
Dipeptidyl peptidase 4
CHEMBL4653
 IC50 8.74 8.74 1.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 1.5 nM 8.82 Inhibition of DPP4 in human plasma by fluorescence assay 17317162
Dipeptidyl peptidase 4 IC50 = 1.8 nM 8.74 Inhibition of DPP4 in rat plasma by fluorescence assay 17317162

Literature References

PubMed DOI Target Context # Activities
17317162 10.1016/j.bmcl.2007.01.110 Dipeptidyl peptidase 4 2

Data from ChEMBL 36 via Core Engine