Compound Detail
CHEMBL4475735
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Basic Information
| ChEMBL ID | CHEMBL4475735 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IBLOZMPODBITIK-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
234.3
MW (Da)
1.68
ALogP
4
HBA
1
HBD
54.4
PSA (Ų)
0.86
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.43
EC50 1 meas. best 4.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A2780 CHEMBL614004 | IC50 | 5.43 | 5.43 | 3690.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 5.37 | 5.37 | 4240.0 | 1 |
| Protein S100-A4 CHEMBL2362976 | EC50 | 4.8 | 4.8 | 16000.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.79 | 4.79 | 16030.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2780 | IC50 | = | 3690.0 | nM | 5.43 | Antiproliferative activity against human A2780 cells assessed as inhibition of c... | 38458106 |
| NCI-H460 | IC50 | = | 4240.0 | nM | 5.37 | Antiproliferative activity against human NCI-H460 cells assessed as inhibition o... | 38458106 |
| Protein S100-A4 | EC50 | = | 16000.0 | nM | 4.8 | Binding affinity to S100A4 (unknown origin) assessed as inhibition of S100A4/myo... | - |
| MDA-MB-231 | IC50 | = | 16030.0 | nM | 4.79 | Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... | 38458106 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38458106 | 10.1016/j.ejmech.2024.116249 | NCI-H460 | 1 |
| 38458106 | 10.1016/j.ejmech.2024.116249 | MDA-MB-231 | 1 |
| 38458106 | 10.1016/j.ejmech.2024.116249 | A2780 | 1 |
Data from ChEMBL 36 via Core Engine