Compound Detail
CHEMBL3925206
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CC(=O)OC[C@@]1(C)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)Nc5cncc6ccccc56)CC[C@]43C)[C@@]2(C)C[C@@H](OC(C)=O)[C@@H]1OC(C)=O
Basic Information
| ChEMBL ID | CHEMBL3925206 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MRNJMZKKCVFBLJ-MOLWYWGKSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
741.0
MW (Da)
8.85
ALogP
8
HBA
1
HBD
120.9
PSA (Ų)
0.18
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 7.1 | 6.658 | 80.0 | 5 |
| Mus musculus CHEMBL375 | EC50 | 5.49 | 5.49 | 3230.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | EC50 | = | 80.0 | nM | 7.1 | Cytotoxicity against human A2780 cells measured after 96 hrs by SRB assay | 27416552 |
| NON-PROTEIN TARGET | EC50 | = | 190.0 | nM | 6.72 | Cytotoxicity against human 518A2 cells measured after 96 hrs by SRB assay | 27416552 |
| NON-PROTEIN TARGET | EC50 | = | 220.0 | nM | 6.66 | Cytotoxicity against human HT-29 cells measured after 96 hrs by SRB assay | 27416552 |
| NON-PROTEIN TARGET | EC50 | = | 290.0 | nM | 6.54 | Cytotoxicity against human A549 cells measured after 96 hrs by SRB assay | 27416552 |
| NON-PROTEIN TARGET | EC50 | = | 540.0 | nM | 6.27 | Cytotoxicity against human MCF7 cells measured after 96 hrs by SRB assay | 27416552 |
| Mus musculus | EC50 | = | 3230.0 | nM | 5.49 | Cytotoxicity against mouse NIH/3T3 cells measured after 96 hrs by SRB assay | 27416552 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27416552 | 10.1016/j.ejmech.2016.06.053 | A2780 | 8 |
| 27416552 | 10.1016/j.ejmech.2016.06.053 | NON-PROTEIN TARGET | 5 |
| 27416552 | 10.1016/j.ejmech.2016.06.053 | Molecular identity unknown | 5 |
| 27416552 | 10.1016/j.ejmech.2016.06.053 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine