Compound Detail
CHEMBL3586236
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COC(=O)C[C@]1(C)[C@H]2CC[C@@H]3[C@H]4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@@]3(C)[C@]2(C)CC[C@H]1C(C)(C)C(=O)OC
Basic Information
| ChEMBL ID | CHEMBL3586236 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NXFFDELYVAAKBR-QHYHEQIXSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
516.8
MW (Da)
6.82
ALogP
5
HBA
0
HBD
61.8
PSA (Ų)
0.38
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 4.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | EC50 | 4.76 | 4.76 | 17500.0 | 1 |
| A2780 CHEMBL614004 | EC50 | 4.74 | 4.74 | 18100.0 | 1 |
| 8505C CHEMBL1075387 | EC50 | 4.57 | 4.57 | 27100.0 | 1 |
| MCF7 CHEMBL387 | EC50 | 4.53 | 4.53 | 29400.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 4.53 | 4.53 | 29400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | EC50 | = | 17500.0 | nM | 4.76 | Cytotoxicity against human HT-29 cells by SRB assay | 26007303 |
| A2780 | EC50 | = | 18100.0 | nM | 4.74 | Cytotoxicity against human A2780 cells by SRB assay | 26007303 |
| 8505C | EC50 | = | 27100.0 | nM | 4.57 | Cytotoxicity against human 8505C cells by SRB assay | 26007303 |
| NON-PROTEIN TARGET | EC50 | = | 29400.0 | nM | 4.53 | Cytotoxicity against human 518A2 cells by SRB assay | 26007303 |
| MCF7 | EC50 | = | 29400.0 | nM | 4.53 | Cytotoxicity against human MCF7 cells by SRB assay | 26007303 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26007303 | 10.1016/j.bmc.2015.05.015 | NON-PROTEIN TARGET | 1 |
| 26007303 | 10.1016/j.bmc.2015.05.015 | HT-29 | 1 |
| 26007303 | 10.1016/j.bmc.2015.05.015 | MCF7 | 1 |
| 26007303 | 10.1016/j.bmc.2015.05.015 | A549 | 1 |
| 26007303 | 10.1016/j.bmc.2015.05.015 | 8505C | 1 |
| 26007303 | 10.1016/j.bmc.2015.05.015 | A2780 | 1 |
Data from ChEMBL 36 via Core Engine