Compound Detail
CHEMBL464525
OBABERINE Enter ChEMBL ID:
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COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc(OC)c(OC)c3Oc3cc4c(cc3OC)CCN(C)[C@@H]4C2)CCN1C
Basic Information
| ChEMBL ID | CHEMBL464525 |
| Name | OBABERINE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FBCXFKWMGIWMJQ-IHLOFXLRSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
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 |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 6.46 | 6.445 | 347.0 | 2 |
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 347.0 | nM | 6.46 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 i... | 9917283 |
| Plasmodium falciparum | IC50 | = | 371.0 | nM | 6.43 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum D6 i... | 9917283 |
| Sodium-dependent dopamine transporter | IC50 | = | 3900.0 | nM | 5.41 | Inhibition of dopamine transporter-mediated [3H]dopamine uptake in Wistar rat st... | 8676127 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8450319 | 10.1021/np50091a005 | Unchecked | 22 |
| 8450319 | 10.1021/np50091a005 | ADMET | 4 |
| 8450319 | 10.1021/np50091a005 | Plasmodium falciparum | 2 |
| 8676127 | 10.1021/np50124a001 | Unchecked | 2 |
| 9917283 | 10.1021/np980144f | Plasmodium falciparum | 2 |
| 9917283 | 10.1021/np980144f | Unchecked | 2 |
| 8450319 | 10.1021/np50091a005 | HT-1080 | 1 |
| 8450319 | 10.1021/np50091a005 | SK-MEL-2 | 1 |
| 8450319 | 10.1021/np50091a005 | KB | 1 |
| 8450319 | 10.1021/np50091a005 | P388 | 1 |
| 8450319 | 10.1021/np50091a005 | A-431 | 1 |
| 8450319 | 10.1021/np50091a005 | LNCaP | 1 |
| 8450319 | 10.1021/np50091a005 | ZR-75-1 | 1 |
| 8676127 | 10.1021/np50124a001 | Sodium-dependent dopamine transporter | 1 |
| 9917283 | 10.1021/np980144f | KB | 1 |
Data from ChEMBL 36 via Core Engine