Compound Detail
CHEMBL4459073
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CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)c6cccnc6Cl)[C@H](OC(=O)c6cccnc6Cl)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL4459073 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GDXUITVMTKOBSB-GBKHTBOTSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
751.8
MW (Da)
10.03
ALogP
7
HBA
1
HBD
115.7
PSA (Ų)
0.18
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 4.77
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 518A2 | EC50 | = | 17100.0 | nM | 4.77 | Anticancer activity against human 518A2 cells measured after 96 hrs by sulforhod... | 31330447 |
| A2780 | EC50 | = | 29300.0 | nM | 4.53 | Anticancer activity against human A2780 cells measured after 96 hrs by sulforhod... | 31330447 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31330447 | 10.1016/j.ejmech.2019.07.049 | 518A2 | 1 |
| 31330447 | 10.1016/j.ejmech.2019.07.049 | 8505C | 1 |
| 31330447 | 10.1016/j.ejmech.2019.07.049 | A253 cell line | 1 |
| 31330447 | 10.1016/j.ejmech.2019.07.049 | A2780 | 1 |
| 31330447 | 10.1016/j.ejmech.2019.07.049 | A549 | 1 |
| 31330447 | 10.1016/j.ejmech.2019.07.049 | DLD-1 | 1 |
| 31330447 | 10.1016/j.ejmech.2019.07.049 | HT-29 | 1 |
| 31330447 | 10.1016/j.ejmech.2019.07.049 | MCF7 | 1 |
| 31330447 | 10.1016/j.ejmech.2019.07.049 | SW-1736 | 1 |
| 31330447 | 10.1016/j.ejmech.2019.07.049 | NIH3T3 | 1 |
Data from ChEMBL 36 via Core Engine