Compound Detail
CHEMBL550404
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Basic Information
| ChEMBL ID | CHEMBL550404 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MCPRGCLPNURERT-UHFFFAOYSA-N |
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
278.3
MW (Da)
3.09
ALogP
2
HBA
2
HBD
54.1
PSA (Ų)
0.72
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 5.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SW48 CHEMBL614055 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.5 | 5.45 | 3200.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| SW480 CHEMBL612544 | IC50 | 5.27 | 5.27 | 5400.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.21 | 5.21 | 6200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SW48 | IC50 | = | 2300.0 | nM | 5.64 | Antiproliferative activity against human SW48 cells after 72 hrs by MTT assay | 19743863 |
| CCRF-CEM | IC50 | = | 2600.0 | nM | 5.58 | Antiproliferative activity against human CEM cells after 72 hrs by MTT assay | 19743863 |
| MCF7 | IC50 | = | 3200.0 | nM | 5.5 | Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay | 19743863 |
| NON-PROTEIN TARGET | IC50 | = | 3500.0 | nM | 5.46 | Antiproliferative activity against human MES-SA cells after 72 hrs by MTT assay | 19743863 |
| MCF7 | IC50 | = | 4000.0 | nM | 5.4 | Cytotoxicity against human MCF7 cells by MTT assay | 33901899 |
| MDA-MB-231 | IC50 | = | 4000.0 | nM | 5.4 | Cytotoxicity against human MDA-MB-231 cells by MTT assay | 33901899 |
| SW480 | IC50 | = | 5400.0 | nM | 5.27 | Antiproliferative activity against human SW480 cells after 72 hrs by MTT assay | 19743863 |
| Unchecked | IC50 | = | 6200.0 | nM | 5.21 | Inhibition of bovine brain tubulin polymerization | 19743863 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19743863 | 10.1021/jm900476c | Unchecked | 1 |
| 19743863 | 10.1021/jm900476c | MCF7 | 1 |
| 19743863 | 10.1021/jm900476c | NON-PROTEIN TARGET | 1 |
| 19743863 | 10.1021/jm900476c | T47D | 1 |
| 19743863 | 10.1021/jm900476c | UACC-812 | 1 |
| 19743863 | 10.1021/jm900476c | RL | 1 |
| 19743863 | 10.1021/jm900476c | CCRF-CEM | 1 |
| 19743863 | 10.1021/jm900476c | HCT-116 | 1 |
| 19743863 | 10.1021/jm900476c | SW48 | 1 |
| 19743863 | 10.1021/jm900476c | SW480 | 1 |
| 33901899 | 10.1016/j.ejmech.2021.113445 | MCF7 | 1 |
| 33901899 | 10.1016/j.ejmech.2021.113445 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine