Compound Detail
CHEMBL4277168
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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)NCc5ccccc5)CC[C@]43C)[C@@]2(C)C[C@@H](OC(C)=O)[C@@H]1OC(C)=O
Basic Information
| ChEMBL ID | CHEMBL4277168 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GJUIQDAWVOGWRT-JSLFXHDISA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
704.0
MW (Da)
7.98
ALogP
7
HBA
1
HBD
108.0
PSA (Ų)
0.17
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 7 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A2780 CHEMBL614004 | EC50 | 6.96 | 6.96 | 110.0 | 1 |
| 518A2 CHEMBL4483222 | EC50 | 6.64 | 6.64 | 230.0 | 1 |
| A549 CHEMBL392 | EC50 | 6.58 | 6.58 | 260.0 | 1 |
| 8505C CHEMBL1075387 | EC50 | 6.5 | 6.5 | 320.0 | 1 |
| HT-29 CHEMBL384 | EC50 | 6.5 | 6.5 | 320.0 | 1 |
| MCF7 CHEMBL387 | EC50 | 6.33 | 6.33 | 470.0 | 1 |
| NIH3T3 CHEMBL614822 | EC50 | 5.34 | 5.34 | 4600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2780 | EC50 | = | 110.0 | nM | 6.96 | Cytotoxicity against human A2780 cells after 96 hrs by sulforhodamine B assay | 30278332 |
| 518A2 | EC50 | = | 230.0 | nM | 6.64 | Cytotoxicity against human 518A2 cells after 96 hrs by sulforhodamine B assay | 30278332 |
| A549 | EC50 | = | 260.0 | nM | 6.58 | Cytotoxicity against human A549 cells after 96 hrs by sulforhodamine B assay | 30278332 |
| 8505C | EC50 | = | 320.0 | nM | 6.5 | Cytotoxicity against human 8505C cells after 96 hrs by sulforhodamine B assay | 30278332 |
| HT-29 | EC50 | = | 320.0 | nM | 6.5 | Cytotoxicity against human HT-29 cells after 96 hrs by sulforhodamine B assay | 30278332 |
| MCF7 | EC50 | = | 470.0 | nM | 6.33 | Cytotoxicity against human MCF7 cells after 96 hrs by sulforhodamine B assay | 30278332 |
| NIH3T3 | EC50 | = | 4600.0 | nM | 5.34 | Cytotoxicity against mouse NIH/3T3 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