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Compound Detail

CHEMBL18265

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c1ccc2nc(COc3ccc(SCCCc4nnn[nH]4)cc3)ccc2c1

Basic Information

ChEMBL ID CHEMBL18265
Phase Preclinical
Structure Type MOL
InChI Key UGLUMKDNDDXQAB-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

377.5
MW (Da)
4.05
ALogP
6
HBA
1
HBD
76.6
PSA (Ų)
0.37
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19N5OS
MW 377.47
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.75

Activity Summary

IC50 1 meas. best 7.6
Ki 1 meas. best 7.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cysteinyl leukotriene receptor
CHEMBL2094254
IC50 7.6 7.6 25.0 1
Cysteinyl leukotriene receptor 1
CHEMBL5645
Ki 7.51 7.51 31.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
2157009 10.1021/jm00166a016 Cavia porcellus 2
2157009 10.1021/jm00166a016 Cysteinyl leukotriene receptor 1 1
2157009 10.1021/jm00166a016 Cysteinyl leukotriene receptor 1

Data from ChEMBL 36 via Core Engine