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Compound Detail

CHEMBL128531

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CC(C(=O)NCCCCC(=O)O)c1ccc2cc(OCc3ccc4ccccc4n3)ccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL128531
Phase Preclinical
Structure Type MOL
InChI Key RXEFJFKKBMEKRK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

456.5
MW (Da)
5.44
ALogP
4
HBA
2
HBD
88.5
PSA (Ų)
0.31
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H28N2O4
MW 456.54
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.59

Activity Summary

Ki 1 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cysteinyl leukotriene receptor 1
CHEMBL5645
 Ki 6.44 6.44 360.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cysteinyl leukotriene receptor 1 Ki = 360.0 nM 6.44 In vitro binding affinity towards Cysteinyl leukotriene D4 receptor by using [3H... 10669566

Literature References

PubMed DOI Target Context # Activities
10669566 10.1021/jm990387k Cysteinyl leukotriene receptor 1 1

Data from ChEMBL 36 via Core Engine