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Compound Detail

CHEMBL3342948

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O=C(Nc1ccc2c(c1)OC(C(=O)O)CN2)c1ccc(OCCCCc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3342948
Phase Preclinical
Structure Type MOL
InChI Key XECLZFPGQBDBIY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

446.5
MW (Da)
4.60
ALogP
5
HBA
3
HBD
96.9
PSA (Ų)
0.42
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H26N2O5
MW 446.50
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.62

Activity Summary

IC50 1 meas. best 5.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cysteinyl leukotriene receptor 1
CHEMBL1798
 IC50 5.34 5.34 4600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cysteinyl leukotriene receptor 1 IC50 = 4600.0 nM 5.34 Antagonist activity at human CysLT1 receptor expressed in CHO cells assessed as ... 25408836

Literature References

PubMed DOI Target Context # Activities
25408836 10.1021/ml500298y Cysteinyl leukotriene receptor 2 1
25408836 10.1021/ml500298y Cysteinyl leukotriene receptor 1 1

Data from ChEMBL 36 via Core Engine