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Compound Detail

CHEMBL121684

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O=C(COc1ccc(SCCCCSc2nccs2)cc1)COc1ccc(C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL121684
Phase Preclinical
Structure Type MOL
InChI Key XXSNHBZNKCAGEH-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

489.6
MW (Da)
5.53
ALogP
8
HBA
1
HBD
85.7
PSA (Ų)
0.23
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23NO5S3
MW 489.64
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.05

Activity Summary

IC50 3 meas. best 6.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.12 6.12 760.0 2
HL-60
CHEMBL383
 IC50 5.96 5.96 1100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 760.0 nM 6.12 In vitro inhibition of human recombinant cytosolic phospholipase A2 (c-PLA2). 15203135
Unchecked IC50 = 760.0 nM 6.12 Inhibition of cPLA2alpha 22192589
HL-60 IC50 = 1100.0 nM 5.96 Inhibition of [3H]Arachidonic acid production by stimulated HL60 (human leukemia... 15203135

Literature References

PubMed DOI Target Context # Activities
15203135 10.1016/j.bmcl.2004.05.024 Unchecked 1
15203135 10.1016/j.bmcl.2004.05.024 HL-60 1
15203135 10.1016/j.bmcl.2004.05.024 No relevant target 1
22192589 10.1016/j.bmcl.2011.11.093 Unchecked 1

Data from ChEMBL 36 via Core Engine