Compound Detail
CHEMBL504757
ISOTETRANDRINE Enter ChEMBL ID:
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COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
Basic Information
| ChEMBL ID | CHEMBL504757 |
| Name | ISOTETRANDRINE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WVTKBKWTSCPRNU-IHLOFXLRSA-N |
1
Targets
1
Activities
1
Assay Types
6
PK Parameters
12
Publications
9
Known Names
Molecular Properties
622.8
MW (Da)
7.16
ALogP
8
HBA
0
HBD
61.9
PSA (Ų)
0.24
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Activity Summary
IC50 1 meas. best 5.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 6279.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 192.0 | ng/ml | Homo sapiens |
| Cmax | 380.56 | nM | Rattus norvegicus |
| T1/2 | 20.0 | hr | Rattus norvegicus |
| T1/2 | 120.0 | hr | Homo sapiens |
| Tmax | 6.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | IC50 | = | 4200.0 | nM | 5.38 | Inhibition of dopamine transporter-mediated [3H]dopamine uptake in Wistar rat st... | 8676127 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29294275 | 10.1021/acs.jmedchem.7b01413 | Candida albicans | 17 |
| 22766217 | 10.1016/j.bmc.2012.06.017 | U-937 | 4 |
| 28675836 | 10.1016/j.ejmech.2017.06.047 | Unchecked | 4 |
| 28675836 | 10.1016/j.ejmech.2017.06.047 | Rattus norvegicus | 4 |
| 8676127 | 10.1021/np50124a001 | Unchecked | 2 |
| 28675836 | 10.1016/j.ejmech.2017.06.047 | Homo sapiens | 2 |
| 15743190 | 10.1021/jm049838d | Panel NCI-60 (60 carcinoma cell lines) | 1 |
| 8676127 | 10.1021/np50124a001 | Sodium-dependent dopamine transporter | 1 |
| 23062825 | 10.1016/j.bmc.2012.09.040 | Acetylcholinesterase | 1 |
| 23062825 | 10.1016/j.bmc.2012.09.040 | Cholinesterase | 1 |
| - | 10.1007/s00044-011-9767-1 | Entamoeba histolytica | 1 |
| 28675836 | 10.1016/j.ejmech.2017.06.047 | NCI/ADR-RES | 1 |
Data from ChEMBL 36 via Core Engine