Compound Detail
CHEMBL507049
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C=C(C)[C@@H]1CC[C@]2(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL507049 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WOWJNFXVCONMSV-NGZHEIBDSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
767.0
MW (Da)
2.65
ALogP
12
HBA
8
HBD
198.8
PSA (Ų)
0.13
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.84
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 14500.0 | nM | 4.84 | Cytotoxicity against human MCF7 cells after 48 hrs | 19115839 |
| ADMET | IC50 | = | 20000.0 | nM | 4.7 | Cytotoxicity against human WS1 cells after 48 hrs by resazurin reduction test | 19200744 |
| ADMET | IC50 | = | 20000.0 | nM | 4.7 | Cytotoxicity against human WS1 cells after 48 hrs | 19115839 |
| DLD-1 | IC50 | = | 27000.0 | nM | 4.57 | Cytotoxicity against human DLD1 cells after 48 hrs by resazurin reduction test | 19200744 |
| DLD-1 | IC50 | = | 27000.0 | nM | 4.57 | Cytotoxicity against human DLD1 cells after 48 hrs | 19115839 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19200744 | 10.1016/j.bmc.2009.01.022 | ADMET | 3 |
| 19200744 | 10.1016/j.bmc.2009.01.022 | A549 | 2 |
| 19200744 | 10.1016/j.bmc.2009.01.022 | DLD-1 | 2 |
| 19115839 | 10.1021/np800579x | A549 | 1 |
| 19115839 | 10.1021/np800579x | DLD-1 | 1 |
| 19115839 | 10.1021/np800579x | MCF7 | 1 |
| 19115839 | 10.1021/np800579x | PC-3 | 1 |
| 19115839 | 10.1021/np800579x | ADMET | 1 |
Data from ChEMBL 36 via Core Engine