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Compound Detail

CHEMBL404529

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Cc1cccc(C)c1CS(=O)(=O)NCCc1c(CCCc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL404529
Phase Preclinical
Structure Type MOL
InChI Key YOFBEFNLUYVWRR-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
8
PK Parameters
16
Publications
0
Known Names

Molecular Properties

705.3
MW (Da)
9.08
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 C42H41ClN2O4S
MW 705.32
Aromatic Rings 6
Heavy Atoms 50
NP-Likeness -0.73

Activity Summary

IC50 9 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MC9
CHEMBL614867
 IC50 8.22 8.07 6.0 2
Cytosolic phospholipase A2
CHEMBL3816
 IC50 8.0 8.0 10.0 1
Unchecked
CHEMBL612545
 IC50 8.0 7.805 10.0 4
Blood
CHEMBL613615
 IC50 7.52 7.52 30.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 4.0 mL.min-1.kg-1 Rattus norvegicus
CL 0.6 mL.min-1.kg-1 Canis lupus familiaris
CL 3.0 mL.min-1.kg-1 Rattus norvegicus
F 1.0 % Rattus norvegicus
F 3.5 % Rattus norvegicus
F 0.08 % Canis lupus familiaris
F 1.5 % Canis lupus familiaris
F 4.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MC9 IC50 = 6.0 nM 8.22 Inhibition of PGF2alpha production in mouse MC9 cells 18498150
Unchecked IC50 = 10.0 nM 8.0 Inhibition of cytosolic phospholipase A2alpha by GLU micelle assay 18498150
Cytosolic phospholipase A2 IC50 = 10.0 nM 8.0 Inhibition of human cytosolic PLA2alpha by GLU micelle assay 19178292
MC9 IC50 = 12.0 nM 7.92 Inhibition of LTB4 production in mouse MC9 cells 18498150
Unchecked IC50 = 14.0 nM 7.85 Inhibition of human cPLA2-alpha assessed as cleavage of 7-hydroxycoumarinyl-gamm... 17998165
Unchecked IC50 = 14.0 nM 7.85 Inhibition of cytosolic phospholipase A2alpha by GLU micelle assay 19482480
Unchecked IC50 = 30.0 nM 7.52 Inhibition of cPLA2-alpha in Sprague-Dawley rat whole blood assay in presence of... 17998165
Blood IC50 = 30.0 nM 7.52 Inhibition of TXB2 production in Sprague-Dawley rat whole blood 18498150
Blood IC50 = 30.0 nM 7.52 Inhibition of A23187-induced TBX2 release in Sprague-Dawley rat whole blood 19178292

Literature References

PubMed DOI Target Context # Activities
18498150 10.1021/jm701467e Rattus norvegicus 18
18498150 10.1021/jm701467e Blood 6
18498150 10.1021/jm701467e Unchecked 5
17998165 10.1016/j.bmc.2007.10.060 Rattus norvegicus 4
17998165 10.1016/j.bmc.2007.10.060 Canis familiaris 3
18498150 10.1021/jm701467e MC9 3
18498150 10.1021/jm701467e Ovis aries 3
17998165 10.1016/j.bmc.2007.10.060 Unchecked 2
18498150 10.1021/jm701467e Mus musculus 2
18498150 10.1021/jm701467e Cytosolic phospholipase A2 beta 1
18498150 10.1021/jm701467e Cytosolic phospholipase A2 gamma 1
18498150 10.1021/jm701467e Cytochrome c oxidase subunit 1 1
18498150 10.1021/jm701467e Cytochrome c oxidase subunit 2 1
19178292 10.1021/jm8009876 Cytosolic phospholipase A2 1
19178292 10.1021/jm8009876 Blood 1
19482480 10.1016/j.bmc.2009.05.027 Unchecked 1

Data from ChEMBL 36 via Core Engine