Compound Detail
CHEMBL1958312
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CO[C@]1(CC[C@@H](C)CO)O[C@H]2C[C@H]3[C@@H]4CCC5C[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]2(O)[C@@H]1C
Basic Information
| ChEMBL ID | CHEMBL1958312 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZAYFXUXFNHNULD-LYZJMVFPSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
773.0
MW (Da)
1.19
ALogP
14
HBA
8
HBD
217.2
PSA (Ų)
0.15
QED
3
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-8 CHEMBL613510 | IC50 | 5.47 | 5.47 | 3380.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.43 | 5.43 | 3680.0 | 1 |
| BGC-823 CHEMBL614526 | IC50 | 5.37 | 5.37 | 4290.0 | 1 |
| KB CHEMBL398 | IC50 | 5.22 | 5.22 | 5970.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.11 | 5.11 | 7800.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 5.1 | 5.1 | 7960.0 | 1 |
| Bel-7402 CHEMBL614279 | IC50 | 5.08 | 5.08 | 8300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-8 | IC50 | = | 3380.0 | nM | 5.47 | Cytotoxicity against human HCT8 cells by MTT assay | 22429911 |
| A549 | IC50 | = | 3680.0 | nM | 5.43 | Cytotoxicity against human A549 cells by MTT assay | 22429911 |
| BGC-823 | IC50 | = | 4290.0 | nM | 5.37 | Cytotoxicity against human BGC823 cells by MTT assay | 22429911 |
| KB | IC50 | = | 5970.0 | nM | 5.22 | Cytotoxicity against human KB cells by MTT assay | 22429911 |
| HeLa | IC50 | = | 7800.0 | nM | 5.11 | Cytotoxicity against human HeLa cells by MTT assay | 22429911 |
| A2780 | IC50 | = | 7960.0 | nM | 5.1 | Cytotoxicity against human A2780 cells by MTT assay | 22429911 |
| Bel-7402 | IC50 | = | 8300.0 | nM | 5.08 | Cytotoxicity against human Bel7402 cells by MTT assay | 22429911 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22429911 | 10.1016/j.ejmech.2012.02.043 | A2780 | 1 |
| 22429911 | 10.1016/j.ejmech.2012.02.043 | Bel-7402 | 1 |
| 22429911 | 10.1016/j.ejmech.2012.02.043 | HCT-8 | 1 |
| 22429911 | 10.1016/j.ejmech.2012.02.043 | KB | 1 |
| 22429911 | 10.1016/j.ejmech.2012.02.043 | BGC-823 | 1 |
| 22429911 | 10.1016/j.ejmech.2012.02.043 | HeLa | 1 |
| 22429911 | 10.1016/j.ejmech.2012.02.043 | A549 | 1 |
Data from ChEMBL 36 via Core Engine