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Compound Detail

CHEMBL1830480

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Cc1ccc(-c2cc(CCC(=O)Oc3ccc(C(C)C)cc3)nn2-c2ccc3ccccc3n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1830480
Phase Preclinical
Structure Type MOL
InChI Key QKZXDUSJODZOOK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

475.6
MW (Da)
7.06
ALogP
5
HBA
0
HBD
57.0
PSA (Ų)
0.19
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H29N3O2
MW 475.59
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -1.05

Activity Summary

IC50 1 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 1
CHEMBL221
 IC50 7.85 7.85 14.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 1 IC50 = 14.0 nM 7.85 Inhibition of COX1-mediated 12-HHT production in human platelet after 5 mins by ... 21868137

Literature References

PubMed DOI Target Context # Activities
21868137 10.1016/j.ejmech.2011.08.009 Polyunsaturated fatty acid 5-lipoxygenase 6
21868137 10.1016/j.ejmech.2011.08.009 Prostaglandin G/H synthase 1 2
21868137 10.1016/j.ejmech.2011.08.009 Prostaglandin G/H synthase 2 2
21868137 10.1016/j.ejmech.2011.08.009 Polyunsaturated fatty acid lipoxygenase ALOX12 2
21868137 10.1016/j.ejmech.2011.08.009 Polyunsaturated fatty acid lipoxygenase ALOX15 2
21868137 10.1016/j.ejmech.2011.08.009 Unchecked 2

Data from ChEMBL 36 via Core Engine