Compound Detail
CHEMBL557340
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CC(=O)O[C@@H]1[C@@H](O)[C@@H](OC(C)=O)[C@H](OC[C@@H]2[C@@H](O)C[C@H](O)[C@]3(C)[C@H]4CC=C5[C@H]6C[C@](C)(C(=O)O)CC[C@]6(C)CC[C@@]5(C)[C@]4(C)CC[C@@H]23)O[C@H]1C
Basic Information
| ChEMBL ID | CHEMBL557340 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HUNWHQSDNRTZBU-XNENCTOESA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
704.9
MW (Da)
4.78
ALogP
10
HBA
4
HBD
169.1
PSA (Ų)
0.22
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.33
Ki 1 meas. best 4.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KB CHEMBL398 | IC50 | 5.33 | 5.33 | 4700.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.04 | 5.04 | 9200.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
| Bcl-2-like protein 1 CHEMBL4625 | Ki | 4.85 | 4.85 | 14100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KB | IC50 | = | 4700.0 | nM | 5.33 | Cytotoxicity against human KB cells | 19572612 |
| MCF7 | IC50 | = | 9200.0 | nM | 5.04 | Cytotoxicity against human MCF7 cells | 19572612 |
| HCT-116 | IC50 | = | 11000.0 | nM | 4.96 | Cytotoxicity against human HCT116 cells | 19572612 |
| Bcl-2-like protein 1 | Ki | = | 14100.0 | nM | 4.85 | Binding affinity to Bcl-xL by fluorescein-labeled Bak-BH3 peptide competition bi... | 19572612 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19572612 | 10.1021/np900192r | KB | 1 |
| 19572612 | 10.1021/np900192r | MCF7 | 1 |
| 19572612 | 10.1021/np900192r | HCT-116 | 1 |
| 19572612 | 10.1021/np900192r | Bcl-2-like protein 1 | 1 |
| 19572612 | 10.1021/np900192r | L1210 | 1 |
Data from ChEMBL 36 via Core Engine