Compound Detail
CHEMBL428715
3-DEOXYSCHWEINFURTHIN B Enter ChEMBL ID:
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COc1cc(/C=C/c2cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c2)cc2c1O[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C2
Basic Information
| ChEMBL ID | CHEMBL428715 |
| Name | 3-DEOXYSCHWEINFURTHIN B |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KFXCPWWUGCRWRS-KFNWDQBUSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
546.8
MW (Da)
8.00
ALogP
5
HBA
3
HBD
79.2
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.31
IC50 1 meas. best 6.68
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RPMI | IC50 | = | 210.0 | nM | 6.68 | Inhibition of DNA synthesis in human RPMI cells by [3H]-thymidine incorporation ... | 17236766 |
| A549 | EC50 | = | 4900.0 | nM | 5.31 | Cytotoxicity against human A549 cells | 20869871 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17236766 | 10.1016/j.bmcl.2006.11.096 | NON-PROTEIN TARGET | 1 |
| 17236766 | 10.1016/j.bmcl.2006.11.096 | RPMI | 1 |
| 19464190 | 10.1016/j.bmc.2009.04.071 | Unchecked | 1 |
| 20869871 | 10.1016/j.bmcl.2010.08.143 | NON-PROTEIN TARGET | 1 |
| 20869871 | 10.1016/j.bmcl.2010.08.143 | A549 | 1 |
| 28866376 | 10.1016/j.bmc.2017.08.016 | Unchecked | 1 |
| 36096344 | 10.1016/j.bmcl.2022.128980 | SF-295 | 1 |
| 36096344 | 10.1016/j.bmcl.2022.128980 | Panel NCI-60 (60 carcinoma cell lines) | 1 |
Data from ChEMBL 36 via Core Engine