Compound Detail
CHEMBL4849238
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Basic Information
| ChEMBL ID | CHEMBL4849238 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GWUCRLFJNJOVGS-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
334.4
MW (Da)
4.85
ALogP
6
HBA
0
HBD
54.0
PSA (Ų)
0.63
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 4.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5637 CHEMBL612565 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.44 | 4.44 | 36000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.26 | 4.215 | 55000.0 | 2 |
| A-431 CHEMBL614069 | IC50 | 4.14 | 4.14 | 72000.0 | 1 |
| PANC-1 CHEMBL614139 | IC50 | 4.12 | 4.12 | 75000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5637 | IC50 | = | 14000.0 | nM | 4.85 | Cytotoxicity against human 5637 cells assessed as reduction in cell viability in... | 33951490 |
| DU-145 | IC50 | = | 16000.0 | nM | 4.8 | Cytotoxicity against human DU-145 cells assessed as reduction in cell viability ... | 33951490 |
| MCF7 | IC50 | = | 36000.0 | nM | 4.44 | Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in... | 33951490 |
| Unchecked | IC50 | = | 55000.0 | nM | 4.26 | Cytotoxicity against human UCH1 cells assessed as reduction in cell viability in... | 33951490 |
| Unchecked | IC50 | = | 68000.0 | nM | 4.17 | Cytotoxicity against human UCH2 cells assessed as reduction in cell viability in... | 33951490 |
| A-431 | IC50 | = | 72000.0 | nM | 4.14 | Cytotoxicity against human A-431 cells assessed as reduction in cell viability i... | 33951490 |
| PANC-1 | IC50 | = | 75000.0 | nM | 4.12 | Cytotoxicity against human PANC1 cells assessed as reduction in cell viability i... | 33951490 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33951490 | 10.1016/j.bmcl.2021.128078 | Unchecked | 3 |
| 33951490 | 10.1016/j.bmcl.2021.128078 | MCF7 | 1 |
| 33951490 | 10.1016/j.bmcl.2021.128078 | 5637 | 1 |
| 33951490 | 10.1016/j.bmcl.2021.128078 | DU-145 | 1 |
| 33951490 | 10.1016/j.bmcl.2021.128078 | PANC-1 | 1 |
| 33951490 | 10.1016/j.bmcl.2021.128078 | A-431 | 1 |
Data from ChEMBL 36 via Core Engine