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Compound Detail

CHEMBL49914

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CCCc1c(OCCCOc2ccc3ccc(OCC(=O)O)cc3c2C(C)=O)ccc(C(C)=O)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL49914
Phase Preclinical
Structure Type MOL
InChI Key HNPGZXUDAMBXBD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

494.5
MW (Da)
5.21
ALogP
7
HBA
2
HBD
119.4
PSA (Ų)
0.25
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H30O8
MW 494.54
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.01

Activity Summary

IC50 1 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cysteinyl leukotriene receptor
CHEMBL2094254
 IC50 6.7 6.7 200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cysteinyl leukotriene receptor IC50 = 200.0 nM 6.7 In vitro inhibition of SRS-A-induced contractions in guinea pig ileum 3027332

Literature References

PubMed DOI Target Context # Activities
3027332 10.1021/jm00384a029 Cavia porcellus 7
3027332 10.1021/jm00384a029 Cysteinyl leukotriene receptor 1

Data from ChEMBL 36 via Core Engine