Compound Detail
CHEMBL4796838
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COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(c1csc(N)n1)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OCCN32)[C@H](C)O1
Basic Information
| ChEMBL ID | CHEMBL4796838 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HISRXMZWIXBWGY-BIBQQRTMSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
681.7
MW (Da)
2.35
ALogP
15
HBA
4
HBD
192.4
PSA (Ų)
0.22
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 10.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MES-SA CHEMBL614343 | EC50 | 10.34 | 10.34 | 0.0 | 1 |
| HEK-293T CHEMBL3706568 | EC50 | 10.29 | 10.29 | 0.1 | 1 |
| MES-SA/Dx5 CHEMBL613827 | EC50 | 9.86 | 9.86 | 0.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MES-SA | EC50 | = | 0.046 | nM | 10.34 | Cytotoxicity against human MES-SA cells assessed as reduction in cell viability | 33127540 |
| HEK-293T | EC50 | = | 0.051 | nM | 10.29 | Cytotoxicity against HEK293T cells assessed as reduction in cell viability | 33127540 |
| MES-SA/Dx5 | EC50 | = | 0.139 | nM | 9.86 | Cytotoxicity against human MES SA/DX5 cells assessed as reduction in cell viabil... | 33127540 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33127540 | 10.1016/j.bmcl.2020.127640 | MES-SA | 1 |
| 33127540 | 10.1016/j.bmcl.2020.127640 | MES-SA/Dx5 | 1 |
| 33127540 | 10.1016/j.bmcl.2020.127640 | HEK-293T | 1 |
Data from ChEMBL 36 via Core Engine