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

CHEMBL1770461

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
Cc1nc(C(=O)C(Oc2ccc(SCCCCCc3ccccc3)cc2)c2ccccc2)sc1CCCC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1770461
Phase Preclinical
Structure Type MOL
InChI Key PAJFUDDDDRLYEN-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

573.8
MW (Da)
8.37
ALogP
6
HBA
1
HBD
76.5
PSA (Ų)
0.08
QED
2
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H35NO4S2
MW 573.78
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -0.72

Activity Summary

IC50 2 meas. best 5.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.5 5.47 3200.0 2

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 = 3200.0 nM 5.5 Inhibition of cytosolic PLA2alpha in human differentiated HL60 cells assessed as... 21450464
Unchecked IC50 = 3600.0 nM 5.44 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