Compound Detail
CHEMBL223641
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CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OCCOCCOc1c(cc(C(C)(C)C)cc1C(C)(C)C)OCCOCCO2
Basic Information
| ChEMBL ID | CHEMBL223641 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NGWPDOGZZNSFJG-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
584.8
MW (Da)
8.14
ALogP
6
HBA
0
HBD
55.4
PSA (Ų)
0.31
QED
2
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 4.72 | 4.72 | 19000.0 | 1 |
| SW-620 CHEMBL612262 | IC50 | 4.72 | 4.72 | 19000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 8000.0 | nM | 5.1 | Antiproliferative activity against MCF7 cells after 72 hrs by MTT assay | 17300184 |
| HeLa | IC50 | = | 10000.0 | nM | 5.0 | Antiproliferative activity against HeLa cells after 72 hrs by MTT assay | 17300184 |
| MIA PaCa-2 | IC50 | = | 15000.0 | nM | 4.82 | Antiproliferative activity against MiaPaCa2 cells after 72 hrs by MTT assay | 17300184 |
| NCI-H460 | IC50 | = | 19000.0 | nM | 4.72 | Antiproliferative activity against H460 cells after 72 hrs by MTT assay | 17300184 |
| SW-620 | IC50 | = | 19000.0 | nM | 4.72 | Antiproliferative activity against SW620 cells after 72 hrs by MTT assay | 17300184 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17300184 | 10.1021/jm061162u | NCI-H460 | 1 |
| 17300184 | 10.1021/jm061162u | HeLa | 1 |
| 17300184 | 10.1021/jm061162u | MIA PaCa-2 | 1 |
| 17300184 | 10.1021/jm061162u | SW-620 | 1 |
| 17300184 | 10.1021/jm061162u | MCF7 | 1 |
| 21628081 | 10.1016/j.ejmech.2011.05.009 | Bacillus subtilis | 1 |
| 21628081 | 10.1016/j.ejmech.2011.05.009 | Escherichia coli | 1 |
Data from ChEMBL 36 via Core Engine