Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL241246

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C([C@@H]1C[C@H](N2CCN(c3ccc(Cl)c(Cl)c3)CC2)CN1)N1CCSC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL241246
Phase Preclinical
Structure Type MOL
InChI Key NRZZQAASFXCWHJ-YOEHRIQHSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

415.4
MW (Da)
2.38
ALogP
5
HBA
1
HBD
38.8
PSA (Ų)
0.82
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 C18H24Cl2N4OS
MW 415.39
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -1.36

Activity Summary

IC50 2 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 8.52 8.52 3.0 1
Dipeptidyl peptidase 4
CHEMBL4653
 IC50 8.38 8.38 4.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 3.0 nM 8.52 Inhibition of DPP4 in human plasma by fluorescence assay 17317162
Dipeptidyl peptidase 4 IC50 = 4.2 nM 8.38 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