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Compound Detail

CHEMBL29838

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O=C(COc1ccc(SCCCCCc2ccccc2)cc1)COc1ccc(C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL29838
Phase Preclinical
Structure Type MOL
InChI Key HJJQCMPZMWKMPM-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
1
PK Parameters
14
Publications
0
Known Names

Molecular Properties

464.6
MW (Da)
5.92
ALogP
5
HBA
1
HBD
72.8
PSA (Ų)
0.24
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 C27H28O5S
MW 464.58
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.48

Activity Summary

IC50 10 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytosolic phospholipase A2 beta
CHEMBL4136
 IC50 8.4 7.75 4.0 2
Unchecked
CHEMBL612545
 IC50 8.4 6.5267 4.0 6
Cytosolic phospholipase A2
CHEMBL3816
 IC50 7.4 7.4 40.0 1
HL-60
CHEMBL383
 IC50 5.24 5.24 5800.0 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
Cytosolic phospholipase A2 beta IC50 = 4.0 nM 8.4 Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by bilayer assay 11882004
Unchecked IC50 = 4.0 nM 8.4 Inhibition of cPLA2alpha 22192589
Cytosolic phospholipase A2 IC50 = 40.0 nM 7.4 Inhibition of cytosolic phospholipase A2-alpha in GLU micelle assay 16392799
Unchecked IC50 = 80.0 nM 7.1 In vitro inhibition of human recombinant cytosolic phospholipase A2 (c-PLA2). 15203135
Cytosolic phospholipase A2 beta IC50 = 80.0 nM 7.1 Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by soluble assay 11882004
Unchecked IC50 = 80.0 nM 7.1 Inhibition of recombinant cytosolic PLA2alpha assessed as inhibition of cleavage... 21450464
Unchecked IC50 = 1500.0 nM 5.82 Inhibition of LTB4 production expressed in MC9 cells in presence of 4 megacells/... 16392799
Unchecked IC50 = 1500.0 nM 5.82 Inhibition of cytosolic PLA2alpha in human differentiated HL60 cells assessed as... 21450464
HL-60 IC50 = 5800.0 nM 5.24 Inhibition of [3H]Arachidonic acid production by stimulated HL60 (human leukemia... 15203135
Unchecked IC50 = 12000.0 nM 4.92 Inhibition of TXB2 production in Sprague-Dawley rat whole blood 16392799

Literature References

PubMed DOI Target Context # Activities
11882004 10.1021/jm011050x Cytosolic phospholipase A2 beta 2
16392799 10.1021/jm0507882 Unchecked 2
21450464 10.1016/j.bmcl.2011.03.005 Unchecked 2
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
11882004 10.1021/jm011050x No relevant target 1
16392799 10.1021/jm0507882 Cytosolic phospholipase A2 1
17305324 10.1021/jm061131z Cytosolic phospholipase A2 1
17305324 10.1021/jm061131z Blood 1
21450464 10.1016/j.bmcl.2011.03.005 Liver 1
21450464 10.1016/j.bmcl.2011.03.005 Hepatocyte 1
22192589 10.1016/j.bmcl.2011.11.093 Unchecked 1
- 10.6019/CHEMBL3301361 No relevant target 1

Data from ChEMBL 36 via Core Engine