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Compound Detail

CHEMBL59443

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CCC[C@]1(O)C[C@@H]2c3cc(OC)c(OC)cc3CCN2C[C@H]1CC(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL59443
Phase Preclinical
Structure Type MOL
InChI Key IARHALMJEVDPDT-JUXOCIIHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

361.5
MW (Da)
4.20
ALogP
4
HBA
1
HBD
41.9
PSA (Ų)
0.82
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H35NO3
MW 361.53
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 1.07

Activity Summary

Ki 1 meas. best 7.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Synaptic vesicular amine transporter
CHEMBL4828
 Ki 7.08 7.08 84.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Synaptic vesicular amine transporter Ki = 84.0 nM 7.08 In vitro inhibition of [3H]- Methoxytetrabenazine binding to rat brain vesicular... 8568807

Literature References

PubMed DOI Target Context # Activities
8568807 10.1021/jm950117b Mus musculus 2
8568807 10.1021/jm950117b Synaptic vesicular amine transporter 1

Data from ChEMBL 36 via Core Engine