Compound Detail
CHEMBL3113315
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CC1=CC[C@H]2[C@H](CC[C@]2(C)O)C(C)(C)[C@@H]1CC[C@H]1[C@]2(C)CC[C@H](OC(=O)c3ccccc3[N+](=O)[O-])C(C)(C)O[C@H]2CC[C@@]1(C)O
Basic Information
| ChEMBL ID | CHEMBL3113315 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KEUKSSSJWLDYDQ-JHIUZEOPSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
625.9
MW (Da)
7.79
ALogP
7
HBA
2
HBD
119.1
PSA (Ų)
0.14
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 5.28 | 5.28 | 5200.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.73 | 4.6233 | 18600.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 5200.0 | nM | 5.28 | Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay | 24487236 |
| MDA-MB-231 | IC50 | = | 18600.0 | nM | 4.73 | Antimigratory activity in human MDA-MB-231 cells after 24 hrs by wound healing a... | 24487236 |
| MDA-MB-231 | IC50 | = | 18620.87 | nM | 4.73 | Antimigratory activity in human MDA-MB-231 cells after 24 hrs by wound healing a... | 24487236 |
| MDA-MB-231 | IC50 | = | 38700.0 | nM | 4.41 | Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by MTT as... | 24487236 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24487236 | 10.1016/j.ejmech.2013.11.039 | MDA-MB-231 | 3 |
| 24487236 | 10.1016/j.ejmech.2013.11.039 | ADMET | 2 |
| 24487236 | 10.1016/j.ejmech.2013.11.039 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine