Compound Detail
CHEMBL1098279
BUTYL DIETHYLCARBAMO(DITHIOPEROXO)THIOATE Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL1098279 |
| Name | BUTYL DIETHYLCARBAMO(DITHIOPEROXO)THIOATE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PCMFCEGDFCTXRW-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
237.5
MW (Da)
3.79
ALogP
3
HBA
0
HBD
3.2
PSA (Ų)
0.39
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| T47D CHEMBL614361 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.52 | 5.825 | 300.0 | 2 |
| MCF7 CHEMBL387 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| T47D | IC50 | = | 150.0 | nM | 6.82 | Antiproliferative activity against human T47D cells expressing BCA2 and estrogen... | 20222671 |
| MDA-MB-231 | IC50 | = | 300.0 | nM | 6.52 | Antiproliferative activity against human MDA-MB-231 cells expressing BCA2 and ER... | 20222671 |
| MCF7 | IC50 | = | 400.0 | nM | 6.4 | Antiproliferative activity against human MCF7 cells expressing BCA2 and estrogen... | 20222671 |
| MDA-MB-231 | IC50 | = | 7400.0 | nM | 5.13 | Antiproliferative activity against BCA2 and ER deficient human MDA-MB-231 cells ... | 20222671 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29571571 | 10.1016/j.bmcl.2018.03.023 | Staphylococcus aureus | 3 |
| 20222671 | 10.1021/jm901757t | MDA-MB-231 | 2 |
| 20222671 | 10.1021/jm901757t | MCF7 | 1 |
| 20222671 | 10.1021/jm901757t | T47D | 1 |
| 20222671 | 10.1021/jm901757t | ADMET | 1 |
| 29571571 | 10.1016/j.bmcl.2018.03.023 | Staphylococcus epidermidis | 1 |
| 29571571 | 10.1016/j.bmcl.2018.03.023 | Streptococcus pyogenes | 1 |
| 29571571 | 10.1016/j.bmcl.2018.03.023 | Streptococcus agalactiae | 1 |
| 29571571 | 10.1016/j.bmcl.2018.03.023 | Streptococcus pneumoniae | 1 |
| 29571571 | 10.1016/j.bmcl.2018.03.023 | Enterococcus faecium | 1 |
Data from ChEMBL 36 via Core Engine