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

CHEMBL1770459

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
CCC(Oc1ccc(SCc2ccc(Cl)cc2)cc1)C(=O)c1nc(C)c(CCCC(=O)O)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1770459
Phase Preclinical
Structure Type MOL
InChI Key VXBKKULJASNLIC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

504.1
MW (Da)
6.84
ALogP
6
HBA
1
HBD
76.5
PSA (Ų)
0.22
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26ClNO4S2
MW 504.07
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.08

Activity Summary

IC50 1 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.1 5.1 7900.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL - - Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 7900.0 nM 5.1 Inhibition of recombinant cytosolic PLA2alpha assessed as inhibition of cleavage... 21450464

Literature References

PubMed DOI Target Context # Activities
21450464 10.1016/j.bmcl.2011.03.005 Unchecked 2
21450464 10.1016/j.bmcl.2011.03.005 Liver 1
21450464 10.1016/j.bmcl.2011.03.005 Hepatocyte 1

Data from ChEMBL 36 via Core Engine