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Compound Detail

CHEMBL124259

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CN(C)CCSC(SCCC(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1

Basic Information

ChEMBL ID CHEMBL124259
Phase Preclinical
Structure Type MOL
InChI Key YCDASVIHOZPANK-UXBLZVDNSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

487.1
MW (Da)
6.56
ALogP
5
HBA
1
HBD
53.4
PSA (Ų)
0.31
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27ClN2O2S2
MW 487.09
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.67

Activity Summary

IC50 1 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cysteinyl leukotriene receptor 1
CHEMBL5645
IC50 7.22 7.22 60.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cysteinyl leukotriene receptor 1 IC50 = 60.0 nM 7.22 In vitro inhibition of [3H]LTD4 binding to guinea pig lung membranes 1331447

Literature References

PubMed DOI Target Context # Activities
1331447 10.1021/jm00099a011 Cysteinyl leukotriene receptor 1 1

Data from ChEMBL 36 via Core Engine