Compound Detail
CHEMBL405686
E6 BERBAMINE Enter ChEMBL ID:
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COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@@H](Cc1ccc(OC(=O)c5ccc([N+](=O)[O-])cc5)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2)N(C)CC4
Basic Information
| ChEMBL ID | CHEMBL405686 |
| Name | E6 BERBAMINE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PUAVTDKYTXNVBU-OIDHKYIRSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
757.8
MW (Da)
8.28
ALogP
11
HBA
0
HBD
122.1
PSA (Ų)
0.07
QED
3
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 5.67 | 5.67 | 2140.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.67 | 5.67 | 2130.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| K562 | IC50 | = | 2130.0 | nM | 5.67 | Cytotoxicity against human imatinib-resistant K562 leukemia cells expressing p21... | 19285759 |
| Cholinesterase | IC50 | = | 2140.0 | nM | 5.67 | Inhibition of human BChE by Ellman's method | 23062825 |
| Cholinesterase | IC50 | = | 4200.0 | nM | 5.38 | Inhibition of horse BChE by Ellman's method | 23062825 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18024584 | 10.1073/pnas.0709695104 | H4 | 11 |
| 23062825 | 10.1016/j.bmc.2012.09.040 | Cholinesterase | 3 |
| 23062825 | 10.1016/j.bmc.2012.09.040 | Acetylcholinesterase | 2 |
| 19285759 | 10.1016/j.ejmech.2009.02.018 | K562 | 1 |
| 23062825 | 10.1016/j.bmc.2012.09.040 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine