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Compound Detail

CHEMBL85000

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Oc1c(Cc2ccccc2)ccc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL85000
Phase Preclinical
Structure Type MOL
InChI Key CZTSOXCSVFEFIK-UHFFFAOYSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

234.3
MW (Da)
4.14
ALogP
1
HBA
1
HBD
20.2
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14O
MW 234.30
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness 0.13

Activity Summary

IC50 7 meas. best 8.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL312
 IC50 8.16 7.808 6.9 5
Cyclooxygenase
CHEMBL2096674
 IC50 5.47 5.47 3400.0 1
Unchecked
CHEMBL612545
 IC50 4.62 4.62 24000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 6.9 nM 8.16 In vitro inhibition against 5-lipoxygenase in RBL-1 cells was determined 8254620
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 19.0 nM 7.72 Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic ... 2104936
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 19.0 nM 7.72 The compound was tested for inhibitory activity against 5-Lipoxygenase in rat RB... 1635053
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 19.0 nM 7.72 Inhibitory activity against 5-lipoxygenase of RBL-1 cell line 1507204
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 19.0 nM 7.72 Inhibition of 5-lipoxygenase in Rattus norvegicus Rat basophil leukemia cells (R... -
Cyclooxygenase IC50 = 3400.0 nM 5.47 In vitro inhibition of Prostaglandin G/H synthase in BSV cell line. 2104936
Unchecked IC50 = 24000.0 nM 4.62 Inhibition of Prostaglandin G/H synthase activity in sheep seminal vesicle was d... 8254620

Literature References

PubMed DOI Target Context # Activities
1507204 10.1021/jm00095a009 Mus musculus 3
2104936 10.1021/jm00163a058 Mus musculus 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
2104936 10.1021/jm00163a058 Polyunsaturated fatty acid 5-lipoxygenase 1
2104936 10.1021/jm00163a058 Cyclooxygenase 1
1635053 10.1021/jm00092a001 Polyunsaturated fatty acid 5-lipoxygenase 1
1507204 10.1021/jm00095a009 Phospholipase A2, major isoenzyme 1
1507204 10.1021/jm00095a009 Cyclooxygenase 1
1507204 10.1021/jm00095a009 Polyunsaturated fatty acid 5-lipoxygenase 1
8254620 10.1021/jm00076a019 Polyunsaturated fatty acid 5-lipoxygenase 1
8254620 10.1021/jm00076a019 Unchecked 1
8254620 10.1021/jm00076a019 Mus musculus 1
- 10.1007/s00044-013-0499-2 Polyunsaturated fatty acid 5-lipoxygenase 1

Data from ChEMBL 36 via Core Engine