Compound Detail
CHEMBL452904
ANTIOQUINE Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1cc2c3cc1Oc1c(O)c(OC)cc4c1[C@H](Cc1ccc(OC)c(c1)-c1cc(ccc1O)C[C@H]3N(C)CC2)N(C)CC4
Basic Information
| ChEMBL ID | CHEMBL452904 |
| Name | ANTIOQUINE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MNNXIEANPHEHSB-WDYNHAJCSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
608.7
MW (Da)
6.44
ALogP
8
HBA
2
HBD
83.9
PSA (Ų)
0.28
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | IC50 | = | 3400.0 | nM | 5.47 | Inhibition of dopamine transporter-mediated [3H]dopamine uptake in Wistar rat st... | 8676127 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8676127 | 10.1021/np50124a001 | Unchecked | 2 |
| 18295494 | 10.1016/j.bmc.2008.02.015 | Hepatocyte | 1 |
| 18295494 | 10.1016/j.bmc.2008.02.015 | HepG2 | 1 |
| 18295494 | 10.1016/j.bmc.2008.02.015 | HeLa | 1 |
| 8676127 | 10.1021/np50124a001 | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine