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Compound Detail

CHEMBL441439

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

Basic Information

ChEMBL ID CHEMBL441439
Phase Preclinical
Structure Type MOL
InChI Key TUNMGCULOKMBNJ-BLIXFSHQSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

347.5
MW (Da)
3.81
ALogP
4
HBA
1
HBD
41.9
PSA (Ų)
0.88
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H33NO3
MW 347.50
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 1.06

Activity Summary

Ki 1 meas. best 7.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Synaptic vesicular amine transporter
CHEMBL4828
 Ki 7.38 7.38 42.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Synaptic vesicular amine transporter Ki = 42.0 nM 7.38 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