Compound Detail
CHEMBL561955
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Basic Information
| ChEMBL ID | CHEMBL561955 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HTDALNILKMJESX-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
322.4
MW (Da)
2.89
ALogP
5
HBA
0
HBD
60.0
PSA (Ų)
0.77
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-435 CHEMBL614697 | IC50 | 6.55 | 6.55 | 280.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 6.47 | 6.47 | 340.0 | 1 |
| HCT-8 CHEMBL613510 | IC50 | 6.33 | 6.33 | 470.0 | 1 |
| SF-295 CHEMBL614908 | IC50 | 5.84 | 5.84 | 1460.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.51 | 4.51 | 31000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-435 | IC50 | = | 280.0 | nM | 6.55 | Cytotoxicity against human MDA-MB-435 cells after 72 hrs by MTT assay | 19135763 |
| HL-60 | IC50 | = | 340.0 | nM | 6.47 | Cytotoxicity against human HL60 cells after 72 hrs by MTT assay | 19135763 |
| HCT-8 | IC50 | = | 470.0 | nM | 6.33 | Cytotoxicity against human HCT8 cells after 72 hrs by MTT assay | 19135763 |
| SF-295 | IC50 | = | 1460.0 | nM | 5.84 | Cytotoxicity against human SF295 cells after 72 hrs by MTT assay | 19135763 |
| MCF7 | IC50 | = | 2200.0 | nM | 5.66 | Antiproliferative activity against human MCF7 cells after 48 hrs by sulforhodami... | 19135763 |
| Unchecked | IC50 | = | 31000.0 | nM | 4.51 | Inhibition of bovine brain tubulin by spectrophotometry | 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