Compound Detail
CHEMBL3800639
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C=C(C)[C@@H]1CC[C@]2(COC(=O)Nc3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C(N)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL3800639 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RFTWTUVGTQAKKE-RICJUGILSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
632.9
MW (Da)
8.29
ALogP
5
HBA
2
HBD
107.7
PSA (Ų)
0.19
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 4.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | EC50 | 4.98 | 4.98 | 10500.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 4.82 | 4.82 | 15300.0 | 1 |
| A2780 CHEMBL614004 | EC50 | 4.76 | 4.76 | 17300.0 | 1 |
| MCF7 CHEMBL387 | EC50 | 4.75 | 4.75 | 17600.0 | 1 |
| A549 CHEMBL392 | EC50 | 4.69 | 4.69 | 20400.0 | 1 |
| HT-29 CHEMBL384 | EC50 | 4.67 | 4.67 | 21400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | EC50 | = | 10500.0 | nM | 4.98 | Cytotoxicity against human HeLa cells after 96 hrs by SRB assay | 27142753 |
| NON-PROTEIN TARGET | EC50 | = | 15300.0 | nM | 4.82 | Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay | 27142753 |
| A2780 | EC50 | = | 17300.0 | nM | 4.76 | Cytotoxicity against human A2780 cells after 96 hrs by SRB assay | 27142753 |
| MCF7 | EC50 | = | 17600.0 | nM | 4.75 | Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay | 27142753 |
| A549 | EC50 | = | 20400.0 | nM | 4.69 | Cytotoxicity against human A549 cells after 96 hrs by SRB assay | 27142753 |
| HT-29 | EC50 | = | 21400.0 | nM | 4.67 | Cytotoxicity against human HT-29 cells after 96 hrs by SRB assay | 27142753 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27142753 | 10.1016/j.bmcl.2016.04.055 | NON-PROTEIN TARGET | 1 |
| 27142753 | 10.1016/j.bmcl.2016.04.055 | A2780 | 1 |
| 27142753 | 10.1016/j.bmcl.2016.04.055 | HT-29 | 1 |
| 27142753 | 10.1016/j.bmcl.2016.04.055 | MCF7 | 1 |
| 27142753 | 10.1016/j.bmcl.2016.04.055 | A549 | 1 |
| 27142753 | 10.1016/j.bmcl.2016.04.055 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine