Compound Detail
CHEMBL4291236
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C[C@H]1[C@H](C)CC[C@]2(C(=O)NCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12
Basic Information
| ChEMBL ID | CHEMBL4291236 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VJRRYSXHNNFXDZ-ZDCBVIPJSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
577.9
MW (Da)
6.26
ALogP
4
HBA
4
HBD
89.8
PSA (Ų)
0.32
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 7 meas. best 4.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | EC50 | 4.97 | 4.97 | 10700.0 | 1 |
| A549 CHEMBL392 | EC50 | 4.96 | 4.96 | 11100.0 | 1 |
| NIH3T3 CHEMBL614822 | EC50 | 4.95 | 4.95 | 11200.0 | 1 |
| A2780 CHEMBL614004 | EC50 | 4.94 | 4.94 | 11600.0 | 1 |
| 518A2 CHEMBL4483222 | EC50 | 4.81 | 4.81 | 15400.0 | 1 |
| 8505C CHEMBL1075387 | EC50 | 4.7 | 4.7 | 20000.0 | 1 |
| HT-29 CHEMBL384 | EC50 | 4.68 | 4.68 | 21100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | EC50 | = | 10700.0 | nM | 4.97 | Cytotoxicity against human MCF7 cells after 96 hrs by sulforhodamine B assay | 30278332 |
| A549 | EC50 | = | 11100.0 | nM | 4.96 | Cytotoxicity against human A549 cells after 96 hrs by sulforhodamine B assay | 30278332 |
| NIH3T3 | EC50 | = | 11200.0 | nM | 4.95 | Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by sulforhodamine B assay | 30278332 |
| A2780 | EC50 | = | 11600.0 | nM | 4.94 | Cytotoxicity against human A2780 cells after 96 hrs by sulforhodamine B assay | 30278332 |
| 518A2 | EC50 | = | 15400.0 | nM | 4.81 | Cytotoxicity against human 518A2 cells after 96 hrs by sulforhodamine B assay | 30278332 |
| 8505C | EC50 | = | 20000.0 | nM | 4.7 | Cytotoxicity against human 8505C cells after 96 hrs by sulforhodamine B assay | 30278332 |
| HT-29 | EC50 | = | 21100.0 | nM | 4.68 | Cytotoxicity against human HT-29 cells after 96 hrs by sulforhodamine B assay | 30278332 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30278332 | 10.1016/j.ejmech.2018.09.066 | 8505C | 1 |
| 30278332 | 10.1016/j.ejmech.2018.09.066 | A549 | 1 |
| 30278332 | 10.1016/j.ejmech.2018.09.066 | MCF7 | 1 |
| 30278332 | 10.1016/j.ejmech.2018.09.066 | HT-29 | 1 |
| 30278332 | 10.1016/j.ejmech.2018.09.066 | 518A2 | 1 |
| 30278332 | 10.1016/j.ejmech.2018.09.066 | NIH3T3 | 1 |
| 30278332 | 10.1016/j.ejmech.2018.09.066 | A2780 | 1 |
Data from ChEMBL 36 via Core Engine