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Compound Detail

CHEMBL462998

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CCCCCCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL462998
Phase Preclinical
Structure Type MOL
InChI Key GXDURRGUXLDZKN-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

350.5
MW (Da)
5.87
ALogP
4
HBA
2
HBD
74.6
PSA (Ų)
0.30
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H34O4
MW 350.50
Aromatic Rings 0
Heavy Atoms 25
NP-Likeness 1.32

Activity Summary

IC50 8 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL215
 IC50 6.64 6.005 230.0 2
A549
CHEMBL392
 IC50 5.85 5.85 1420.0 1
HCT-8
CHEMBL613510
 IC50 5.84 5.84 1440.0 1
Bel-7402
CHEMBL614279
 IC50 5.82 5.82 1510.0 1
BGC-823
CHEMBL614526
 IC50 5.74 5.74 1830.0 1
A2780
CHEMBL614004
 IC50 5.73 5.73 1860.0 1
Macrophage-expressed gene 1 protein
CHEMBL3414409
 IC50 5.68 5.68 2100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 230.0 nM 6.64 Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21 incubat... 25765759
A549 IC50 = 1420.0 nM 5.85 Cytotoxicity against human A549 cells after 96 hrs by MTT assay 17125236
HCT-8 IC50 = 1440.0 nM 5.84 Cytotoxicity against human HCT8 cells after 96 hrs by MTT assay 17125236
Bel-7402 IC50 = 1510.0 nM 5.82 Cytotoxicity against human Bel-7402 cells after 96 hrs by MTT assay 17125236
BGC-823 IC50 = 1830.0 nM 5.74 Cytotoxicity against human BGC-823 cells after 96 hrs by MTT assay 17125236
A2780 IC50 = 1860.0 nM 5.73 Cytotoxicity against human A2780 cells after 96 hrs by MTT assay 17125236
Macrophage-expressed gene 1 protein IC50 = 2100.0 nM 5.68 Inhibition of mPGES1 in IL-1beta stimulated human A549 cell microsomal membranes... 25765759
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 4300.0 nM 5.37 Inhibition of 5-LOX in A23187-stimulated human blood PMNL assessed as reduction ... 25765759

Literature References

PubMed DOI Target Context # Activities
25765759 10.1016/j.ejmech.2015.02.042 Polyunsaturated fatty acid 5-lipoxygenase 4
- 10.1007/s00044-013-0485-8 Mycobacterium tuberculosis 2
17125236 10.1021/np060284m A549 1
17125236 10.1021/np060284m A2780 1
17125236 10.1021/np060284m Bel-7402 1
17125236 10.1021/np060284m BGC-823 1
17125236 10.1021/np060284m HCT-8 1
17125236 10.1021/np060284m Tyrosine-protein phosphatase non-receptor type 1 1
17125236 10.1021/np060284m Prothrombin 1
25765759 10.1016/j.ejmech.2015.02.042 Polyunsaturated fatty acid lipoxygenase ALOX12 1
25765759 10.1016/j.ejmech.2015.02.042 Polyunsaturated fatty acid lipoxygenase ALOX15 1
25765759 10.1016/j.ejmech.2015.02.042 Macrophage-expressed gene 1 protein 1

Data from ChEMBL 36 via Core Engine