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Compound Detail

CHEMBL58121

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COc1cc2c(cc1OC)[C@H]1C[C@@](O)(C(C)(C)C)[C@H](CC(C)C)CN1CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL58121
Phase Preclinical
Structure Type MOL
InChI Key KJFMTWUSGJYIOO-BOCKYXSRSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

375.6
MW (Da)
4.45
ALogP
4
HBA
1
HBD
41.9
PSA (Ų)
0.84
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H37NO3
MW 375.55
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness 0.89

Activity Summary

Ki 1 meas. best 6.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Synaptic vesicular amine transporter
CHEMBL4828
 Ki 6.87 6.87 136.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Synaptic vesicular amine transporter Ki = 136.0 nM 6.87 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