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

CHEMBL1257909

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(O)C1(c2ccccc2)CCN(c2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1257909
Phase Preclinical
Structure Type MOL
InChI Key CEPOTAVMJPGGCP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

454.4
MW (Da)
4.08
ALogP
5
HBA
2
HBD
73.7
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16F6N2O3S
MW 454.39
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.62

Activity Summary

IC50 1 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Malonyl-CoA decarboxylase, mitochondrial
CHEMBL4698
 IC50 8.96 8.96 1.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Malonyl-CoA decarboxylase, mitochondrial IC50 = 1.1 nM 8.96 Inhibition of human MCD 20832306

Literature References

PubMed DOI Target Context # Activities
20832306 10.1016/j.bmcl.2010.08.047 Malonyl-CoA decarboxylase, mitochondrial 1

Data from ChEMBL 36 via Core Engine