Compound Detail
CHEMBL153231
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CSSCCC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL153231 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TYXGCFZRHIEPBA-DDQWWYRKSA-N |
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
920.1
MW (Da)
4.81
ALogP
17
HBA
4
HBD
230.5
PSA (Ų)
0.07
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.3
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A-431 | IC50 | = | 0.5 | nM | 9.3 | In vitro cytotoxicity of compound against human A431 (epidermoid) cancer cell li... | 12477344 |
| A-431 | IC50 | = | 0.5 | nM | 9.3 | Cytotoxic effect on A431 cell proliferation after 72 hr | 15225730 |
| A549 | IC50 | = | 0.5 | nM | 9.3 | Cytotoxicity against human A549 cells | 17419065 |
| A-431 | IC50 | = | 0.5 | nM | 9.3 | Antiproliferative activity against human A-431 cells assessed as inhibition of c... | 39068862 |
| A549 | IC50 | = | 0.8 | nM | 9.1 | In vitro cytotoxicity of compound against human A549 (non small cell lung) cance... | 12477344 |
| A549 | IC50 | = | 0.8 | nM | 9.1 | Compound was tested for its cytotoxicity by inhibiting the growth of A-549 cell ... | 15225730 |
| A-431 | IC50 | = | 0.8 | nM | 9.1 | Cytotoxicity against human A431 cells | 17419065 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12477344 | 10.1021/jm025540g | A-431 | 1 |
| 12477344 | 10.1021/jm025540g | A549 | 1 |
| 15225730 | 10.1016/j.bmcl.2004.05.027 | A-431 | 1 |
| 15225730 | 10.1016/j.bmcl.2004.05.027 | A549 | 1 |
| 17419065 | 10.1016/j.bmc.2007.03.041 | A549 | 1 |
| 17419065 | 10.1016/j.bmc.2007.03.041 | A-431 | 1 |
| 39068862 | 10.1016/j.ejmech.2024.116709 | A-431 | 1 |
Data from ChEMBL 36 via Core Engine