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Compound Detail

CHEMBL277332

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CN(C)C(=O)CCSC(SCCC(=O)O)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1

Basic Information

ChEMBL ID CHEMBL277332
Phase Preclinical
Structure Type MOL
InChI Key UEQKTSFDQCPOSN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

519.1
MW (Da)
5.89
ALogP
6
HBA
1
HBD
79.7
PSA (Ų)
0.30
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 C25H27ClN2O4S2
MW 519.09
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.01

Activity Summary

IC50 1 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cysteinyl leukotriene receptor 1
CHEMBL5645
IC50 7.85 7.85 14.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(00)80635-6 Cysteinyl leukotriene receptor 1 1

Data from ChEMBL 36 via Core Engine