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Compound Detail

CHEMBL171675

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CCCc1c(COc2ccc(Cc3nnn(C)n3)cc2)ccc(C(C)=O)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL171675
Phase Preclinical
Structure Type MOL
InChI Key CCKAUHCWAKYDHV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

380.4
MW (Da)
3.24
ALogP
7
HBA
1
HBD
90.1
PSA (Ų)
0.60
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24N4O3
MW 380.45
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.64

Activity Summary

IC50 1 meas. best 6.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cysteinyl leukotriene receptor
CHEMBL2094254
 IC50 6.2 6.2 631.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cysteinyl leukotriene receptor IC50 = 630.96 nM 6.2 Inhibition of LTD4-induced contraction in guinea pig ileum 3033245

Literature References

PubMed DOI Target Context # Activities
3033245 10.1021/jm00388a028 Cysteinyl leukotriene receptor 1

Data from ChEMBL 36 via Core Engine