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Compound Detail

CHEMBL1770449

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Cc1nc(C(=O)COc2ccc(SCCCCCc3ccccc3)cc2)sc1/C=C/C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1770449
Phase Preclinical
Structure Type MOL
InChI Key UGMZVMCHNLMJFR-FOCLMDBBSA-N
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

481.6
MW (Da)
6.32
ALogP
6
HBA
1
HBD
76.5
PSA (Ų)
0.13
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H27NO4S2
MW 481.64
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.74

Activity Summary

IC50 2 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.52 5.445 3000.0 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 = 3000.0 nM 5.52 Inhibition of cytosolic PLA2alpha in human differentiated HL60 cells assessed as... 21450464
Unchecked IC50 = 4300.0 nM 5.37 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