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Compound Detail

CHEMBL173279

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CCCCCCc1ccc(/C=C/C(=O)Nc2cccc3c2OC(c2nnn[nH]2)CO3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL173279
Phase Preclinical
Structure Type MOL
InChI Key PWEJTHONIDHCLI-CCEZHUSRSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

433.5
MW (Da)
4.49
ALogP
6
HBA
2
HBD
102.0
PSA (Ų)
0.38
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 C24H27N5O3
MW 433.51
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.43

Activity Summary

IC50 1 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cysteinyl leukotriene receptor
CHEMBL2094254
 IC50 6.85 6.85 140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cysteinyl leukotriene receptor IC50 = 140.0 nM 6.85 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 1

Data from ChEMBL 36 via Core Engine