Compound Detail
CHEMBL3612411
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C=C1C[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OC)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
Basic Information
| ChEMBL ID | CHEMBL3612411 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VOIHCKWCCXGXDY-COCIYFACSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
494.7
MW (Da)
6.88
ALogP
4
HBA
0
HBD
60.4
PSA (Ų)
0.29
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | EC50 | 4.62 | 4.62 | 24110.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | EC50 | = | 24110.0 | nM | 4.62 | Cytotoxicity against human MCF7 cells assessed as cell survival after 96 hrs by ... | 26177446 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26177446 | 10.1016/j.ejmech.2015.07.004 | NON-PROTEIN TARGET | 1 |
| 26177446 | 10.1016/j.ejmech.2015.07.004 | 8505C | 1 |
| 26177446 | 10.1016/j.ejmech.2015.07.004 | A549 | 1 |
| 26177446 | 10.1016/j.ejmech.2015.07.004 | HT-29 | 1 |
| 26177446 | 10.1016/j.ejmech.2015.07.004 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine