Compound Detail
CHEMBL20881
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O=C(CCCCC1SCC2NC(=O)NC21)Nc1cccc2c1CC(N1CCC(c3ccccc3)CC1)C(O)C2
Basic Information
| ChEMBL ID | CHEMBL20881 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VBSAHTODVWLUOD-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
548.8
MW (Da)
4.06
ALogP
5
HBA
4
HBD
93.7
PSA (Ų)
0.30
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vesicular acetylcholine transporter CHEMBL4767 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vesicular acetylcholine transporter | IC50 | = | 100.0 | nM | 7.0 | Inhibition of active transport of [3H]acetylcholine using purified Torpedo calif... | 2724295 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2724295 | 10.1021/jm00126a013 | Vesicular acetylcholine transporter | 1 |
Data from ChEMBL 36 via Core Engine