Compound Detail
CHEMBL554374
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CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCc5ccc(N(CCCl)CCCl)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL554374 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HPNQWTQZANXCJA-VPGALUENSA-N |
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
602.7
MW (Da)
8.37
ALogP
4
HBA
0
HBD
46.6
PSA (Ų)
0.15
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 4.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-468 CHEMBL614335 | IC50 | 4.99 | 4.84 | 10260.0 | 2 |
| NCI-H460 CHEMBL396 | IC50 | 4.44 | 4.44 | 36160.0 | 1 |
| Daoy CHEMBL612519 | IC50 | 4.38 | 4.38 | 41900.0 | 1 |
| A-375 CHEMBL613859 | IC50 | 4.13 | 4.13 | 74210.0 | 1 |
| WiDr CHEMBL614647 | IC50 | 4.06 | 4.06 | 86300.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.05 | 4.05 | 90000.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.05 | 4.05 | 88800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-468 | IC50 | = | 10260.0 | nM | 4.99 | Cytotoxicity against human MDA-MB-468 cells expressing estrogen receptor after 5... | 19121874 |
| MDA-MB-468 | IC50 | = | 20530.0 | nM | 4.69 | Cytotoxicity against human MDA-MB-468 cells transfected with NAD(P)H: quinone ox... | 19121874 |
| NCI-H460 | IC50 | = | 36160.0 | nM | 4.44 | Cytotoxicity against human H460 cells after 5 days by MTT assay | 19121874 |
| Daoy | IC50 | = | 41900.0 | nM | 4.38 | Cytotoxicity against human DaOY cells after 5 days by MTT assay | 19121874 |
| A-375 | IC50 | = | 74210.0 | nM | 4.13 | Cytotoxicity against human A375 cells after 5 days by MTT assay | 19121874 |
| WiDr | IC50 | = | 86300.0 | nM | 4.06 | Cytotoxicity against human WiDr cells after 5 days by MTT assay | 19121874 |
| NON-PROTEIN TARGET | IC50 | = | 88800.0 | nM | 4.05 | Cytotoxicity against human OVCA3 cells after 5 days by MTT assay | 19121874 |
| MCF7 | IC50 | = | 90000.0 | nM | 4.05 | 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 | 4 |
| 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