Compound Detail
CHEMBL561956
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Basic Information
| ChEMBL ID | CHEMBL561956 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NYEDBTDROUDIGI-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
338.4
MW (Da)
2.55
ALogP
6
HBA
0
HBD
71.1
PSA (Ų)
0.81
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-435 CHEMBL614697 | IC50 | 5.63 | 5.63 | 2320.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 5.32 | 5.32 | 4750.0 | 1 |
| SF-295 CHEMBL614908 | IC50 | 5.09 | 5.09 | 8100.0 | 1 |
| HCT-8 CHEMBL613510 | IC50 | 4.91 | 4.91 | 12250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-435 | IC50 | = | 2320.0 | nM | 5.63 | Cytotoxicity against human MDA-MB-435 cells after 72 hrs by MTT assay | 19135763 |
| MCF7 | IC50 | = | 2600.0 | nM | 5.58 | Antiproliferative activity against human MCF7 cells after 48 hrs by sulforhodami... | 19135763 |
| HL-60 | IC50 | = | 4750.0 | nM | 5.32 | Cytotoxicity against human HL60 cells after 72 hrs by MTT assay | 19135763 |
| SF-295 | IC50 | = | 8100.0 | nM | 5.09 | Cytotoxicity against human SF295 cells after 72 hrs by MTT assay | 19135763 |
| HCT-8 | IC50 | = | 12250.0 | nM | 4.91 | Cytotoxicity against human HCT8 cells after 72 hrs by MTT assay | 19135763 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19135763 | 10.1016/j.ejmech.2008.12.018 | Unchecked | 3 |
| 19135763 | 10.1016/j.ejmech.2008.12.018 | MDA-MB-435 | 1 |
| 19135763 | 10.1016/j.ejmech.2008.12.018 | MCF7 | 1 |
| 19135763 | 10.1016/j.ejmech.2008.12.018 | HCT-8 | 1 |
| 19135763 | 10.1016/j.ejmech.2008.12.018 | SF-295 | 1 |
| 19135763 | 10.1016/j.ejmech.2008.12.018 | HL-60 | 1 |
Data from ChEMBL 36 via Core Engine