Compound Detail
CHEMBL553707
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C[C@]12CC[C@H](OC(=O)CCCc3ccc(N(CCCl)CCCl)cc3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL553707 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | INGXJLGAZSOKJI-ODNAPOIPSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
574.6
MW (Da)
7.74
ALogP
4
HBA
0
HBD
46.6
PSA (Ų)
0.16
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-468 CHEMBL614335 | IC50 | 5.26 | 5.095 | 5480.0 | 2 |
| NCI-H460 CHEMBL396 | IC50 | 4.93 | 4.93 | 11850.0 | 1 |
| Daoy CHEMBL612519 | IC50 | 4.71 | 4.71 | 19610.0 | 1 |
| A-375 CHEMBL613859 | IC50 | 4.21 | 4.21 | 61420.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.14 | 4.14 | 72500.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.08 | 4.08 | 82500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-468 | IC50 | = | 5480.0 | nM | 5.26 | Cytotoxicity against human MDA-MB-468 cells expressing estrogen receptor after 5... | 19121874 |
| NCI-H460 | IC50 | = | 11850.0 | nM | 4.93 | Cytotoxicity against human H460 cells after 5 days by MTT assay | 19121874 |
| MDA-MB-468 | IC50 | = | 11830.0 | nM | 4.93 | Cytotoxicity against human MDA-MB-468 cells transfected with NAD(P)H: quinone ox... | 19121874 |
| Daoy | IC50 | = | 19610.0 | nM | 4.71 | Cytotoxicity against human DaOY cells after 5 days by MTT assay | 19121874 |
| A-375 | IC50 | = | 61420.0 | nM | 4.21 | Cytotoxicity against human A375 cells after 5 days by MTT assay | 19121874 |
| MCF7 | IC50 | = | 72500.0 | nM | 4.14 | Cytotoxicity against human MCF7 cells expressing estrogen and progesterone recep... | 19121874 |
| NON-PROTEIN TARGET | IC50 | = | 82500.0 | nM | 4.08 | Cytotoxicity against human OVCA3 cells after 5 days by MTT assay | 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