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Compound Detail

CHEMBL235920

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CCN([C@@H]1CCN(C(C)c2ccc(F)cc2)C1)S(=O)(=O)NCCc1nc(-c2cccs2)[nH]c1-c1ccc(OC)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL235920
Phase Preclinical
Structure Type MOL
InChI Key YCOQGGMZWKBBGI-UIDYPRJRSA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

597.8
MW (Da)
5.49
ALogP
6
HBA
2
HBD
90.6
PSA (Ų)
0.23
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H36FN5O3S2
MW 597.78
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness -1.57

Activity Summary

IC50 3 meas. best 8.52
Ki 2 meas. best 7.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polyunsaturated fatty acid lipoxygenase ALOX15
CHEMBL4358
 IC50 8.52 7.82 3.0 2
Polyunsaturated fatty acid lipoxygenase ALOX15B
CHEMBL2457
 IC50 7.29 7.29 51.0 1
Polyunsaturated fatty acid lipoxygenase ALOX15
CHEMBL2903
 Ki 7.14 7.14 73.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polyunsaturated fatty acid lipoxygenase ALOX15 IC50 = 3.0 nM 8.52 Inhibition of rabbit 15-lipoxygenase in presence of linoleic acid 17656086
Polyunsaturated fatty acid lipoxygenase ALOX15B IC50 = 51.0 nM 7.29 Inhibition of human recombinant 15-lipoxygenase over-expressed in CHO cells 17656086
Polyunsaturated fatty acid lipoxygenase ALOX15 Ki = 73.0 nM 7.14 Competitive inhibition of human 15-LOX1 using linoleic acid as substrate after 1... 26331552
Polyunsaturated fatty acid lipoxygenase ALOX15 Ki = 73.0 nM 7.14 Competitive inhibition of human 15-LOX-1 assessed as reduction in conversion of ... 27477687
Polyunsaturated fatty acid lipoxygenase ALOX15 IC50 = 75.0 nM 7.12 Inhibition of rabbit 15-lipoxygenase in presence of arachidonic acid 17656086

Literature References

PubMed DOI Target Context # Activities
17656086 10.1016/j.bmcl.2007.07.011 Polyunsaturated fatty acid lipoxygenase ALOX15 2
17656086 10.1016/j.bmcl.2007.07.011 Polyunsaturated fatty acid lipoxygenase ALOX15B 2
26331552 10.1021/acs.jmedchem.5b01121 Polyunsaturated fatty acid lipoxygenase ALOX15 1
27477687 10.1016/j.ejmech.2016.07.010 Polyunsaturated fatty acid lipoxygenase ALOX15 1

Data from ChEMBL 36 via Core Engine