Compound Detail
CHEMBL4860277
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CSCO[C@H]1C(=O)[C@]2(C)[C@@H](OCSC)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C(C)=C1C2(C)C
Basic Information
| ChEMBL ID | CHEMBL4860277 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZWOJLYJUAUOOQK-WQWSETHTSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
906.1
MW (Da)
5.54
ALogP
16
HBA
3
HBD
202.4
PSA (Ų)
0.09
QED
3
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.4
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KB | IC50 | = | 4.0 | nM | 8.4 | Cytotoxicity against human KB cells assessed as inhibition of cell growth measur... | 34058663 |
| A549 | IC50 | = | 8.0 | nM | 8.1 | Cytotoxicity against human A549 cells assessed as inhibition of cell growth meas... | 34058663 |
| A549/TR | IC50 | = | 23.0 | nM | 7.64 | Cytotoxicity against human A549/Taxol cells assessed as inhibition of cell growt... | 34058663 |
| Unchecked | IC50 | = | 31.0 | nM | 7.51 | Cytotoxicity against human KB/VCR cells assessed as inhibition of cell growth me... | 34058663 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34058663 | 10.1016/j.bmc.2021.116224 | A549 | 6 |
| 34058663 | 10.1016/j.bmc.2021.116224 | Unchecked | 3 |
| 34058663 | 10.1016/j.bmc.2021.116224 | ADMET | 2 |
| 34058663 | 10.1016/j.bmc.2021.116224 | A549/TR | 1 |
| 34058663 | 10.1016/j.bmc.2021.116224 | KB | 1 |
Data from ChEMBL 36 via Core Engine