Compound Detail
CHEMBL4639420
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COC(=O)[C@H](O)[C@@](C)(O)[C@@]12O[C@]13c1cc(O)c4c(c1N[C@H]2C#C/C=C\C#C[C@H]3O)C(=O)c1c(ccc(O)c1O)C4=O
Basic Information
| ChEMBL ID | CHEMBL4639420 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KPDKPRCLDGTNFK-UUNAQHPASA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
559.5
MW (Da)
-0.44
ALogP
12
HBA
7
HBD
206.4
PSA (Ų)
0.07
QED
3
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-MEL-5 CHEMBL614922 | EC50 | 7.5 | 7.5 | 32.0 | 1 |
| MDA-MB-231 CHEMBL400 | EC50 | 7.47 | 7.47 | 34.0 | 1 |
| SF-295 CHEMBL614908 | EC50 | 7.35 | 7.35 | 45.0 | 1 |
| NCI-H226 CHEMBL614740 | EC50 | 7.18 | 7.18 | 66.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-MEL-5 | EC50 | = | 32.0 | nM | 7.5 | Cytotoxicity against human SK-MEL-5 cells assessed as reduction in cell viabilit... | 32658465 |
| MDA-MB-231 | EC50 | = | 34.0 | nM | 7.47 | Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... | 32658465 |
| SF-295 | EC50 | = | 45.0 | nM | 7.35 | Cytotoxicity against human SF295 cells assessed as reduction in cell viability m... | 32658465 |
| NCI-H226 | EC50 | = | 66.0 | nM | 7.18 | Cytotoxicity against human NCI-H226 cells assessed as reduction in cell viabilit... | 32658465 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32658465 | 10.1021/acs.jmedchem.0c00799 | SF-295 | 1 |
| 32658465 | 10.1021/acs.jmedchem.0c00799 | SK-MEL-5 | 1 |
| 32658465 | 10.1021/acs.jmedchem.0c00799 | MDA-MB-231 | 1 |
| 32658465 | 10.1021/acs.jmedchem.0c00799 | NCI-H226 | 1 |
| 32658465 | 10.1021/acs.jmedchem.0c00799 | DNA | 1 |
Data from ChEMBL 36 via Core Engine