Compound Detail
CHEMBL445022
VOACAMINE Enter ChEMBL ID:
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C/C=C1/CC2[C@H](C(=O)OC)C(NC)Cc3c([nH]c4ccccc34)[C@@H](c3cc4c(cc3OC)C3CCN5C[C@H]6C[C@H](CC)[C@H]5[C@@](C(=O)OC)(C6)C3N4)C[C@H]12
Basic Information
| ChEMBL ID | CHEMBL445022 |
| Name | VOACAMINE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YASZRXHHZSXNQI-VRHVUSBISA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
721.0
MW (Da)
6.78
ALogP
8
HBA
3
HBD
104.9
PSA (Ų)
0.19
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 1 CHEMBL218 | IC50 | 7.39 | 7.39 | 41.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 1 | IC50 | = | 41.0 | nM | 7.39 | Antagonist activity at CB1 receptor transfected in CHO cells expressing apoaequo... | 21376588 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24720452 | 10.1021/np400950h | ADMET | 12 |
| 24720452 | 10.1021/np400950h | ATP-dependent translocase ABCB1 | 8 |
| 25052206 | 10.1021/np500235b | Transient receptor potential cation channel subfamily M member 8 | 5 |
| 7853002 | 10.1021/np50113a007 | NON-PROTEIN TARGET | 4 |
| 25052206 | 10.1021/np500235b | Transient receptor potential cation channel subfamily V member 1 | 3 |
| 25052206 | 10.1021/np500235b | Transient receptor potential cation channel subfamily A member 1 | 3 |
| 24720452 | 10.1021/np400950h | Unchecked | 3 |
| 24720452 | 10.1021/np400950h | SAOS-2 | 2 |
| 7853002 | 10.1021/np50113a007 | SK-MEL-2 | 1 |
| 7853002 | 10.1021/np50113a007 | P388 | 1 |
| 7853002 | 10.1021/np50113a007 | ZR-75-1 | 1 |
| 7853002 | 10.1021/np50113a007 | Unchecked | 1 |
| 7130986 | 10.1021/np50022a010 | KB | 1 |
| 21376588 | 10.1016/j.bmcl.2011.02.036 | Cannabinoid receptor 1 | 1 |
| 7853002 | 10.1021/np50113a007 | Lu1 | 1 |
| 7853002 | 10.1021/np50113a007 | LNCaP | 1 |
| 7853002 | 10.1021/np50113a007 | KB | 1 |
| 25052206 | 10.1021/np500235b | ADMET | 1 |
| 7853002 | 10.1021/np50113a007 | HT | 1 |
| 7853002 | 10.1021/np50113a007 | Col2 | 1 |
Data from ChEMBL 36 via Core Engine