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

CHEMBL505534

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)c1ccc(CCCc2c(CCNS(=O)(=O)Cc3c(F)cccc3F)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL505534
Phase Preclinical
Structure Type MOL
InChI Key FPCSRPCFVUCUTJ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

713.2
MW (Da)
8.75
ALogP
4
HBA
2
HBD
88.4
PSA (Ų)
0.12
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H35ClF2N2O4S
MW 713.25
Aromatic Rings 6
Heavy Atoms 50
NP-Likeness -0.89

Activity Summary

IC50 2 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.22 7.22 60.0 1
Blood
CHEMBL613615
 IC50 6.44 6.44 360.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 10.0 mL.min-1.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 60.0 nM 7.22 Inhibition of cytosolic phospholipase A2alpha by GLU micelle assay 18498150
Blood IC50 = 360.0 nM 6.44 Inhibition of TXB2 production in Sprague-Dawley rat whole blood 18498150

Literature References

PubMed DOI Target Context # Activities
18498150 10.1021/jm701467e Unchecked 1
18498150 10.1021/jm701467e Blood 1
18498150 10.1021/jm701467e Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine