Compound Detail
CHEMBL1253485
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CCOc1nc2ccccc2cc1-c1cc(C(C)C)c2cc(-c3cc(C(C)C)c4ccc(OC)nc4c3)c(OC)nc2c1
Basic Information
| ChEMBL ID | CHEMBL1253485 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RMZBJOXQEYRXRJ-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
571.7
MW (Da)
9.33
ALogP
6
HBA
0
HBD
66.4
PSA (Ų)
0.18
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bcl-xL/BH3-interacting domain death agonist CHEMBL3883285 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
| Bcl-xL/Bcl-2-like protein 11 CHEMBL3883287 | IC50 | 4.33 | 4.33 | 47000.0 | 1 |
| Bcl-xL/Bcl-2-binding component 3 CHEMBL3883288 | IC50 | 4.27 | 4.27 | 54000.0 | 1 |
| Bcl-xL/BAK CHEMBL3137283 | IC50 | 4.13 | 4.13 | 74000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bcl-xL/BH3-interacting domain death agonist | IC50 | = | 21000.0 | nM | 4.68 | Inhibition of GST-tagged Bcl-xl/FITC-conjugated Bid interaction by fluorescence ... | 20800501 |
| Bcl-xL/Bcl-2-like protein 11 | IC50 | = | 47000.0 | nM | 4.33 | Inhibition of GST-tagged Bcl-xl/FITC-conjugated Bim interaction by fluorescence ... | 20800501 |
| Bcl-xL/Bcl-2-binding component 3 | IC50 | = | 54000.0 | nM | 4.27 | Inhibition of GST-tagged Bcl-xl/FITC-conjugated PUMA interaction by fluorescence... | 20800501 |
| Bcl-xL/BAK | IC50 | = | 74000.0 | nM | 4.13 | Inhibition of GST-tagged Bel-xl/FITC-conjugated Bak interaction by fluorescence ... | 20800501 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20800501 | 10.1016/j.bmc.2010.07.029 | Bcl-xL/BAK | 1 |
| 20800501 | 10.1016/j.bmc.2010.07.029 | Bcl-xL/BAX | 1 |
| 20800501 | 10.1016/j.bmc.2010.07.029 | Bcl-xL/BH3-interacting domain death agonist | 1 |
| 20800501 | 10.1016/j.bmc.2010.07.029 | Bcl-xL/Bcl-2-like protein 11 | 1 |
| 20800501 | 10.1016/j.bmc.2010.07.029 | Bcl-xL/Bcl-2-binding component 3 | 1 |
Data from ChEMBL 36 via Core Engine