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Compound Detail

CHEMBL86983

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O[C@@H]1CCN(Cc2cccc(I)c2)C[C@H]1N1CCC2(C=Cc3ccccc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL86983
Phase Preclinical
Structure Type MOL
InChI Key ZGXOBWFJJNNSCM-DNQXCXABSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

500.4
MW (Da)
4.29
ALogP
3
HBA
1
HBD
26.7
PSA (Ų)
0.64
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29IN2O
MW 500.42
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.20

Activity Summary

Ki 1 meas. best 9.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vesicular acetylcholine transporter
CHEMBL3313
 Ki 9.58 9.58 0.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vesicular acetylcholine transporter Ki = 0.264 nM 9.58 In vitro binding affinity to vesamicol receptor using [3H]vesamicol. 8057300

Literature References

PubMed DOI Target Context # Activities
8057300 10.1021/jm00042a010 Vesicular acetylcholine transporter 1

Data from ChEMBL 36 via Core Engine