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Compound Detail

CHEMBL600214

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CC1(C)CCCC(C)(C)N1CCCCCCCCCCCCCN1C(C)(C)CCCC1(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL600214
Phase Preclinical
Structure Type MOL
InChI Key BLHATYWRJQSZCG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

462.9
MW (Da)
9.36
ALogP
2
HBA
0
HBD
6.5
PSA (Ų)
0.24
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H62N2
MW 462.85
Aromatic Rings 0
Heavy Atoms 33
NP-Likeness 0.04

Activity Summary

IC50 1 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.66 8.66 2.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2.2 nM 8.66 Antagonist activity at nicotinic acetylcholine receptor in rat striatal slices a... 20079634

Literature References

PubMed DOI Target Context # Activities
20079634 10.1016/j.bmcl.2009.12.089 Unchecked 3

Data from ChEMBL 36 via Core Engine