Compound Detail
CHEMBL541681
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CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCc5ccc(N(CCCl)CCCl)c([N+](=O)[O-])c5)CC[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL541681 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PFIVGMSOOFLRAV-OHKKZSNUSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
647.7
MW (Da)
8.28
ALogP
6
HBA
0
HBD
89.8
PSA (Ų)
0.07
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-468 CHEMBL614335 | IC50 | 4.71 | 4.6 | 19340.0 | 2 |
| MCF7 CHEMBL387 | IC50 | 4.17 | 4.17 | 68300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-468 | IC50 | = | 19340.0 | nM | 4.71 | Cytotoxicity against human MDA-MB-468 cells expressing estrogen receptor after 5... | 19121874 |
| MDA-MB-468 | IC50 | = | 32560.0 | nM | 4.49 | Cytotoxicity against human MDA-MB-468 cells transfected with NAD(P)H: quinone ox... | 19121874 |
| MCF7 | IC50 | = | 68300.0 | nM | 4.17 | Cytotoxicity against human MCF7 cells expressing estrogen and progesterone recep... | 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