Compound Detail
CHEMBL448177
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C[C@@H]1C[C@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)C[C@@H](O)[C@]54O)C[C@H]3O[C@@H]2O1
Basic Information
| ChEMBL ID | CHEMBL448177 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZABRUXSLNOYHLJ-QQIHNUQVSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
548.6
MW (Da)
0.97
ALogP
10
HBA
4
HBD
152.0
PSA (Ų)
0.22
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.26 | 6.26 | 547.0 | 1 |
| KB CHEMBL398 | IC50 | 6.22 | 6.22 | 602.0 | 1 |
| NCI-H187 CHEMBL2366276 | IC50 | 5.48 | 5.48 | 3330.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 547.0 | nM | 6.26 | Cytotoxicity against human BC cells by SRB assay | 16933890 |
| KB | IC50 | = | 602.0 | nM | 6.22 | Cytotoxicity against human KB cells by SRB assay | 16933890 |
| NCI-H187 | IC50 | = | 3330.0 | nM | 5.48 | Cytotoxicity against human NCI-H187 cells by SRB assay | 16933890 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16252914 | 10.1021/np0501740 | A549 | 1 |
| 16252914 | 10.1021/np0501740 | MDA-MB-231 | 1 |
| 16252914 | 10.1021/np0501740 | MCF7 | 1 |
| 16252914 | 10.1021/np0501740 | HepG2 | 1 |
| 16933890 | 10.1021/np060249f | KB | 1 |
| 16933890 | 10.1021/np060249f | NON-PROTEIN TARGET | 1 |
| 16933890 | 10.1021/np060249f | NCI-H187 | 1 |
Data from ChEMBL 36 via Core Engine