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Compound Detail

CHEMBL312483

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CCc1cc(-c2ccn(C)n2)c(O)cc1OCCCCCC(C)(C)c1nnn[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL312483
Phase Preclinical
Structure Type MOL
InChI Key GNAFBWJEHDMRHQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

398.5
MW (Da)
3.79
ALogP
7
HBA
2
HBD
101.7
PSA (Ų)
0.50
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 C21H30N6O2
MW 398.51
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.91

Activity Summary

IC50 1 meas. best 8.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leukotriene B4 receptor 1
CHEMBL3911
 IC50 8.03 8.03 9.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leukotriene B4 receptor 1 IC50 = 9.3 nM 8.03 Inhibition of [3H]Leukotriene B4 binding to human PMN 8057289

Literature References

PubMed DOI Target Context # Activities
8057289 10.1021/jm00041a021 Leukotriene B4 receptor 1 1

Data from ChEMBL 36 via Core Engine