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

CHEMBL3785701

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
CC1(C)CCC(C)(C)c2cc(C3(c4ccc(/C=C/C(=O)O)cc4)SCCS3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3785701
Phase Preclinical
Structure Type MOL
InChI Key XMAZZFRPGGTZPU-KPKJPENVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

438.7
MW (Da)
6.81
ALogP
3
HBA
1
HBD
37.3
PSA (Ų)
0.53
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H30O2S2
MW 438.66
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.46

Activity Summary

IC50 1 meas. best 5.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 26B1
CHEMBL3713687
 IC50 5.36 5.36 4400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 26B1 IC50 = 4400.0 nM 5.36 Inhibition of microsomal fraction of human CYP26B1 expressed in Sf9 cells using ... 26918322

Literature References

PubMed DOI Target Context # Activities
26918322 10.1021/acs.jmedchem.5b01780 Cytochrome P450 26B1 1
26918322 10.1021/acs.jmedchem.5b01780 Cytochrome P450 26A1 1

Data from ChEMBL 36 via Core Engine