Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL170100

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCCC/C=C/COc1ccc(C(=O)Nc2cccc3c2OC(c2nnn[nH]2)CO3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL170100
Phase Preclinical
Structure Type MOL
InChI Key YEFODJIFJVHEIS-AATRIKPKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

435.5
MW (Da)
4.09
ALogP
7
HBA
2
HBD
111.2
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 C23H25N5O4
MW 435.48
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.45

Activity Summary

IC50 1 meas. best 9.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cysteinyl leukotriene receptor
CHEMBL2094254
 IC50 9.33 9.33 0.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cysteinyl leukotriene receptor IC50 = 0.47 nM 9.33 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

Data from ChEMBL 36 via Core Engine