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Compound Detail

CHEMBL269220

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COc1ccc(C(=O)O)cc1C(=O)/C=C/c1ccc(OCc2ccc3ccccc3n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL269220
Phase Preclinical
Structure Type MOL
InChI Key FLDYGLHLJSKGRL-RIYZIHGNSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

439.5
MW (Da)
5.42
ALogP
5
HBA
1
HBD
85.7
PSA (Ų)
0.29
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H21NO5
MW 439.47
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.35

Activity Summary

Kd 1 meas. best 6.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cysteinyl leukotriene receptor
CHEMBL2094254
 Kd 6.73 6.73 188.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cysteinyl leukotriene receptor Kd = 188.0 nM 6.73 Displacement of [3H]LTD4 from Cysteinyl leukotriene D4 receptor in guinea pig lu... 9089329

Literature References

PubMed DOI Target Context # Activities
9089329 10.1021/jm960628d Cysteinyl leukotriene receptor 1

Data from ChEMBL 36 via Core Engine