Compound Detail
CHEMBL5273139
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C[C@H]1[C@@H](CC(COP(=O)(Oc2ccccc2)Oc2ccccc2)C[C@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
Basic Information
| ChEMBL ID | CHEMBL5273139 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OOPQGVUXVFNNDO-NOXNSYBBSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
839.0
MW (Da)
10.17
ALogP
12
HBA
0
HBD
118.6
PSA (Ų)
0.16
QED
3
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 7.4 | 7.06 | 40.0 | 2 |
| HeLa CHEMBL399 | IC50 | 7.4 | 7.4 | 40.0 | 2 |
| Leukemia cell CHEMBL614844 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 40.0 | nM | 7.4 | Antiproliferative activity against human HCT-116 cells assessed as reduction in ... | 31945642 |
| HeLa | IC50 | = | 40.0 | nM | 7.4 | Antiproliferative activity against human HeLa cells assessed as reduction in cel... | 31945642 |
| HeLa | IC50 | = | 40.0 | nM | 7.4 | Antiproliferative activity against human HeLa cells assessed as reduction in cel... | 31945642 |
| Leukemia cell | IC50 | = | 100.0 | nM | 7.0 | Antiproliferative activity against human Leukemia cell assessed as reduction in ... | 31945642 |
| HCT-116 | IC50 | = | 190.0 | nM | 6.72 | Antiproliferative activity against human HCT-116 cells assessed as reduction in ... | 31945642 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31945642 | 10.1016/j.ejmech.2020.112044 | HCT-116 | 3 |
| 31945642 | 10.1016/j.ejmech.2020.112044 | HeLa | 3 |
| 31945642 | 10.1016/j.ejmech.2020.112044 | Leukemia cell | 2 |
| 31945642 | 10.1016/j.ejmech.2020.112044 | TRAMP-C1A | 1 |
| 31945642 | 10.1016/j.ejmech.2020.112044 | TRAMP-C2H | 1 |
| 31945642 | 10.1016/j.ejmech.2020.112044 | LNCaP | 1 |
Data from ChEMBL 36 via Core Engine