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Compound Detail

CHEMBL8562

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CC(C)(C)c1cc(/C=C2\CCOC2=O)cc(C(C)(C)C)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL8562
Phase Preclinical
Structure Type MOL
InChI Key DFPYHQJPGCODSB-UKTHLTGXSA-N
5
Targets
15
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

302.4
MW (Da)
4.32
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.62
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H26O3
MW 302.41
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 0.52

Activity Summary

IC50 15 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclooxygenase
CHEMBL2094253
 IC50 6.96 6.96 110.0 1
Cyclooxygenase
CHEMBL2095157
 IC50 6.82 6.44 150.0 4
RBL-1
CHEMBL614772
 IC50 6.82 6.21 150.0 2
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL312
 IC50 6.22 5.664 600.0 5
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL215
 IC50 6.16 6.06 690.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclooxygenase IC50 = 110.0 nM 6.96 Inhibition of human platelet Prostaglandin G/H synthase 2113949
Cyclooxygenase IC50 = 150.0 nM 6.82 Inhibitory activity against cyclooxygenase in rat basophilic leukemia cells usin... 1847426
Cyclooxygenase IC50 = 150.0 nM 6.82 Inhibition of prostaglandin G/H synthase in intact rat basophilic leukemia cells... 8295221
RBL-1 IC50 = 150.0 nM 6.82 Compound was tested for its inhibitory activity against PGF-2 alpha (CO) formati... -
Cyclooxygenase IC50 = 150.0 nM 6.82 Inhibition of prostaglandin G/H synthase by measuring the reduction of prostagla... 8478906
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 600.0 nM 6.22 Iin vitro inhibition of 5-lipoxygenase activity in rat basophil leukemia type 1(... 2213827
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 690.0 nM 6.16 Evaluated for inhibition of the formation and release of 5-lipoxygenase in isola... 2329571
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 1100.0 nM 5.96 Inhibition of human neutrophil 5-lipoxygenase 2113949
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 2500.0 nM 5.6 Inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells 1847426
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 2500.0 nM 5.6 Inhibition of 5-lipoxygenase in intact rat basophilic leukemia cells stimulated ... 8295221
RBL-1 IC50 = 2500.0 nM 5.6 Compound was tested for its inhibitory activity against LTB4 (5-LO) formation in... -
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 2500.0 nM 5.6 Tested for inhibition of 5-LO by measuring the reduction of leukotriene B4 (LTB4... 8478906
Cyclooxygenase IC50 = 5000.0 nM 5.3 In vitro for prostaglandin G/H synthase inhibitory activity against rat basophil... 2213827
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 5000.0 nM 5.3 In vitro inhibition of 5-lipoxygenase in rat (peritoneal assay) 2213827

Literature References

PubMed DOI Target Context # Activities
8295221 10.1021/jm00028a017 Rattus norvegicus 3
8478906 10.1021/jm00060a017 Rattus norvegicus 3
2491889 10.1021/jm00121a021 Polyunsaturated fatty acid 5-lipoxygenase 2
2213827 10.1021/jm00172a010 Mus musculus 2
2213827 10.1021/jm00172a010 Polyunsaturated fatty acid 5-lipoxygenase 2
1847426 10.1021/jm00106a006 Rattus norvegicus 2
2491889 10.1021/jm00121a021 Cyclooxygenase 2
2491889 10.1021/jm00121a021 Rattus norvegicus 2
- 10.1016/S0960-894X(00)80051-7 RBL-1 2
- 10.1016/S0960-894X(00)80051-7 Unchecked 1
2113949 10.1021/jm00169a010 Polyunsaturated fatty acid 5-lipoxygenase 1
8478906 10.1021/jm00060a017 Cyclooxygenase 1
8478906 10.1021/jm00060a017 Polyunsaturated fatty acid 5-lipoxygenase 1
8478906 10.1021/jm00060a017 No relevant target 1
2329571 10.1021/jm00167a032 Cavia porcellus 1
- 10.1016/S0960-894X(00)80051-7 Rattus norvegicus 1
8295221 10.1021/jm00028a017 Cyclooxygenase 1
8295221 10.1021/jm00028a017 Polyunsaturated fatty acid 5-lipoxygenase 1
1847426 10.1021/jm00106a006 Polyunsaturated fatty acid 5-lipoxygenase 1
1847426 10.1021/jm00106a006 Cyclooxygenase 1

Data from ChEMBL 36 via Core Engine