Compound Detail
CHEMBL5639220
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Basic Information
| ChEMBL ID | CHEMBL5639220 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PBTFCUCGDUDXIG-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
408.5
MW (Da)
6.57
ALogP
3
HBA
0
HBD
27.1
PSA (Ų)
0.33
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A-431 CHEMBL614069 | IC50 | 5.05 | 5.05 | 9000.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.89 | 4.89 | 12900.0 | 1 |
| HT-1080 CHEMBL614580 | IC50 | 4.85 | 4.85 | 14100.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.3 | 4.3 | 49800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A-431 | IC50 | = | 9000.0 | nM | 5.05 | Cytotoxicity against human A-431 cells assessed as inhibition of cell growth inc... | 37729693 |
| MCF7 | IC50 | = | 12900.0 | nM | 4.89 | Cytotoxicity against human MCF7 cells assessed as inhibition of cell growth incu... | 37729693 |
| HT-1080 | IC50 | = | 14100.0 | nM | 4.85 | Cytotoxicity against human HT-1080 cells assessed as inhibition of cell growth i... | 37729693 |
| MDA-MB-231 | IC50 | = | 49800.0 | nM | 4.3 | Cytotoxicity against human MDA-MB-231 cells assessed as inhibition of cell growt... | 37729693 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37729693 | 10.1016/j.ejmech.2023.115804 | A-431 | 1 |
| 37729693 | 10.1016/j.ejmech.2023.115804 | HT-1080 | 1 |
| 37729693 | 10.1016/j.ejmech.2023.115804 | MCF7 | 1 |
| 37729693 | 10.1016/j.ejmech.2023.115804 | MDA-MB-231 | 1 |
| 37729693 | 10.1016/j.ejmech.2023.115804 | AG1523 | 1 |
Data from ChEMBL 36 via Core Engine