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Compound Detail

CHEMBL350987

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CCCCCCCC1CCc2cccc3c(CCN4CCN(c5cc(C)ccn5)CC4)c(C)n1c23

Basic Information

ChEMBL ID CHEMBL350987
Phase Preclinical
Structure Type MOL
InChI Key FPIUMCLGIRRCOE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

472.7
MW (Da)
6.87
ALogP
4
HBA
0
HBD
24.3
PSA (Ų)
0.30
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 C31H44N4
MW 472.72
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.73

Activity Summary

IC50 1 meas. best 4.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oryctolagus cuniculus
CHEMBL374
IC50 4.51 4.51 31000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oryctolagus cuniculus IC50 = 31000.0 nM 4.51 Ability to inhibit histamine phase of platelet activating factor (PAF)-induced b... 7861415

Literature References

PubMed DOI Target Context # Activities
7861415 10.1021/jm00004a013 Cavia porcellus 1
7861415 10.1021/jm00004a013 Oryctolagus cuniculus 1

Data from ChEMBL 36 via Core Engine