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Compound Detail

CHEMBL2023847

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Clc1ccc(-c2csc(Nc3ccc4c(c3)OCO4)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2023847
Phase Preclinical
Structure Type MOL
InChI Key HOTWNGAQTMQYHJ-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

330.8
MW (Da)
4.94
ALogP
5
HBA
1
HBD
43.4
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H11ClN2O2S
MW 330.80
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.79

Activity Summary

IC50 3 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL215
 IC50 7.3 6.4 50.0 2
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 6.08 6.08 840.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 50.0 nM 7.3 Inhibition of partially purified recombinant 5-lipoxygenase (unknown origin) usi... 25036790
Prostaglandin G/H synthase 2 IC50 = 840.0 nM 6.08 Inhibition of COX2 by fluorescence assay 22516282
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 3200.0 nM 5.5 Inhibition of 5-lipoxygenase in human PMNL using arachidonic acid as substrate p... 25036790

Literature References

PubMed DOI Target Context # Activities
22516282 10.1016/j.bmcl.2012.03.013 Prostaglandin G/H synthase 2 2
22516282 10.1016/j.bmcl.2012.03.013 Unchecked 2
25036790 10.1016/j.ejmech.2014.07.025 Polyunsaturated fatty acid 5-lipoxygenase 2
25036790 10.1016/j.ejmech.2014.07.025 Polyunsaturated fatty acid lipoxygenase ALOX12 1
25036790 10.1016/j.ejmech.2014.07.025 Polyunsaturated fatty acid lipoxygenase ALOX15 1
25036790 10.1016/j.ejmech.2014.07.025 Prostaglandin G/H synthase 1 1
25036790 10.1016/j.ejmech.2014.07.025 Prostaglandin G/H synthase 2 1
25036790 10.1016/j.ejmech.2014.07.025 ADMET 1
25150091 10.1016/j.bmc.2014.07.044 Sphingosine kinase 2 1
25150091 10.1016/j.bmc.2014.07.044 Sphingosine kinase 1 1

Data from ChEMBL 36 via Core Engine