Compound Detail
CHEMBL4127321
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Basic Information
| ChEMBL ID | CHEMBL4127321 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IZKRPFKYNJGKMD-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
300.4
MW (Da)
1.85
ALogP
5
HBA
1
HBD
75.9
PSA (Ų)
0.93
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B16-F10 CHEMBL612656 | IC50 | 4.45 | 4.45 | 35800.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.36 | 4.36 | 44060.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.33 | 4.33 | 46940.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B16-F10 | IC50 | = | 35800.0 | nM | 4.45 | Cytotoxicity in mouse B16/F10 cells assessed as reduction in cell viability incu... | 29657100 |
| MDA-MB-231 | IC50 | = | 44060.0 | nM | 4.36 | Cytotoxicity in human MDA-MB-231 cells assessed as reduction in cell viability i... | 29657100 |
| MCF7 | IC50 | = | 46940.0 | nM | 4.33 | Cytotoxicity in human MCF7 cells assessed as reduction in cell viability incubat... | 29657100 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29657100 | 10.1016/j.bmcl.2018.03.074 | MCF7 | 1 |
| 29657100 | 10.1016/j.bmcl.2018.03.074 | A549 | 1 |
| 29657100 | 10.1016/j.bmcl.2018.03.074 | MDA-MB-231 | 1 |
| 29657100 | 10.1016/j.bmcl.2018.03.074 | DU-145 | 1 |
| 29657100 | 10.1016/j.bmcl.2018.03.074 | B16-F10 | 1 |
Data from ChEMBL 36 via Core Engine