Compound Detail
CHEMBL2058064
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Basic Information
| ChEMBL ID | CHEMBL2058064 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BFRFMPUWYTUYAB-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
329.3
MW (Da)
1.89
ALogP
7
HBA
2
HBD
126.9
PSA (Ų)
0.56
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| COLO 205 CHEMBL614561 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| K562 CHEMBL385 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.36 | 4.36 | 44000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| COLO 205 | IC50 | = | 10000.0 | nM | 5.0 | Antiproliferative activity against human COLO205 cells by MTT assay | 22749421 |
| K562 | IC50 | = | 21000.0 | nM | 4.68 | Antiproliferative activity against human K562 cells by MTT assay | 22749421 |
| MDA-MB-231 | IC50 | = | 44000.0 | nM | 4.36 | Antiproliferative activity against human MDA-MB-231 cells by MTT assay | 22749421 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22749421 | 10.1016/j.bmcl.2012.06.003 | K562 | 1 |
| 22749421 | 10.1016/j.bmcl.2012.06.003 | COLO 205 | 1 |
| 22749421 | 10.1016/j.bmcl.2012.06.003 | MDA-MB-231 | 1 |
| 22749421 | 10.1016/j.bmcl.2012.06.003 | NAD-dependent protein deacetylase sirtuin-1 | 1 |
Data from ChEMBL 36 via Core Engine