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Compound Detail

CHEMBL2165865

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C/C(NCc1ccc(Cl)c(Cl)c1)=C1\C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2165865
Phase Preclinical
Structure Type MOL
InChI Key UMPWVLJNDUYMTN-MHWRWJLKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

485.3
MW (Da)
5.93
ALogP
5
HBA
1
HBD
57.6
PSA (Ų)
0.47
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H13Cl2F3N4OS
MW 485.32
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.88

Activity Summary

IC50 1 meas. best 4.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL215
 IC50 4.16 4.16 70000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 70000.0 nM 4.16 Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL2-DE3 incu... 22380511

Literature References

PubMed DOI Target Context # Activities
22380511 10.1021/jm201497k Polyunsaturated fatty acid 5-lipoxygenase 2
22380511 10.1021/jm201497k Leukotriene A-4 hydrolase 1

Data from ChEMBL 36 via Core Engine