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Compound Detail

CHEMBL3586208

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CC(C)C(C)(c1ccc(-c2ccc(C(C)(C)O)nn2)cc1)c1ccc(OCc2ccccn2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3586208
Phase Preclinical
Structure Type MOL
InChI Key CXGCXASRQWJMND-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

468.6
MW (Da)
5.70
ALogP
6
HBA
1
HBD
81.0
PSA (Ų)
0.36
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H32N4O2
MW 468.60
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.04

Activity Summary

IC50 1 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Whole blood
CHEMBL2367389
 IC50 7.92 7.92 12.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Whole blood IC50 = 12.0 nM 7.92 Inhibition of LTB4 production in human whole blood 26004579

Literature References

PubMed DOI Target Context # Activities
26004579 10.1016/j.bmcl.2015.04.090 Whole blood 1

Data from ChEMBL 36 via Core Engine