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Compound Detail

CHEMBL171022

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C=CCCC/C=C/COc1ccc(C(=O)Nc2cccc3c2OC(c2nnn[nH]2)CO3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL171022
Phase Preclinical
Structure Type MOL
InChI Key XRJAXAKIACIPIF-VOTSOKGWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

447.5
MW (Da)
4.26
ALogP
7
HBA
2
HBD
111.2
PSA (Ų)
0.35
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25N5O4
MW 447.50
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.37

Activity Summary

IC50 1 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cysteinyl leukotriene receptor
CHEMBL2094254
 IC50 8.96 8.96 1.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cysteinyl leukotriene receptor IC50 = 1.1 nM 8.96 Inhibition of LTC4 induced smooth muscle contraction of guinea pig ileum 3336036

Literature References

PubMed DOI Target Context # Activities
3336036 10.1021/jm00396a013 Cysteinyl leukotriene receptor 2
3336036 10.1021/jm00396a013 Cavia porcellus 1

Data from ChEMBL 36 via Core Engine