Compound Detail
CHEMBL4171453
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COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(NC(=O)Cn4cc(-c5cc(OC)cc(OC)c5)nn4)c3CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL4171453 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MKXXVVXETAIERU-WDZQTAOZSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
574.7
MW (Da)
5.91
ALogP
8
HBA
1
HBD
104.6
PSA (Ų)
0.33
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.28 | 5.28 | 5200.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.05 | 5.05 | 8900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 1400.0 | nM | 5.85 | Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... | 28759877 |
| SK-OV-3 | IC50 | = | 3300.0 | nM | 5.48 | Cytotoxicity against human SKOV3 cells assessed as reduction in cell viability a... | 28759877 |
| PC-3 | IC50 | = | 5200.0 | nM | 5.28 | Cytotoxicity against human PC3 cells assessed as reduction in cell viability aft... | 28759877 |
| MCF7 | IC50 | = | 8900.0 | nM | 5.05 | Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... | 28759877 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28759877 | 10.1016/j.ejmech.2017.07.049 | MDA-MB-231 | 1 |
| 28759877 | 10.1016/j.ejmech.2017.07.049 | PC-3 | 1 |
| 28759877 | 10.1016/j.ejmech.2017.07.049 | SK-OV-3 | 1 |
| 28759877 | 10.1016/j.ejmech.2017.07.049 | MCF7 | 1 |
| 28759877 | 10.1016/j.ejmech.2017.07.049 | No relevant target | 1 |
| 29153424 | 10.1016/j.bmcl.2017.11.014 | Staphylococcus aureus | 1 |
| 29153424 | 10.1016/j.bmcl.2017.11.014 | Bacillus subtilis | 1 |
| 29153424 | 10.1016/j.bmcl.2017.11.014 | Escherichia coli | 1 |
| 29153424 | 10.1016/j.bmcl.2017.11.014 | Pseudomonas fluorescens | 1 |
Data from ChEMBL 36 via Core Engine