Compound Detail
CHEMBL171376
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C[C@]12CC[C@H](OC(=O)CCCc3ccc(N(CCCl)CCCl)c([N+](=O)[O-])c3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL171376 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WLFHICQIMNWCNL-ZYDPEMPTSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
619.6
MW (Da)
7.65
ALogP
6
HBA
0
HBD
89.8
PSA (Ų)
0.08
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-468 CHEMBL614335 | IC50 | 5.14 | 5.055 | 7250.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-468 | IC50 | = | 7250.0 | nM | 5.14 | Cytotoxicity against human MDA-MB-468 cells expressing estrogen receptor after 5... | 19121874 |
| MDA-MB-468 | IC50 | = | 10600.0 | nM | 4.97 | Cytotoxicity against human MDA-MB-468 cells transfected with NAD(P)H: quinone ox... | 19121874 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19121874 | 10.1016/j.ejmech.2008.11.014 | No relevant target | 5 |
| 19121874 | 10.1016/j.ejmech.2008.11.014 | MDA-MB-468 | 3 |
| 19121874 | 10.1016/j.ejmech.2008.11.014 | A-375 | 1 |
| 19121874 | 10.1016/j.ejmech.2008.11.014 | NON-PROTEIN TARGET | 1 |
| 19121874 | 10.1016/j.ejmech.2008.11.014 | NCI-H460 | 1 |
| 19121874 | 10.1016/j.ejmech.2008.11.014 | MCF7 | 1 |
| 19121874 | 10.1016/j.ejmech.2008.11.014 | Daoy | 1 |
| 19121874 | 10.1016/j.ejmech.2008.11.014 | WiDr | 1 |
| 19121874 | 10.1016/j.ejmech.2008.11.014 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine