Compound Detail
CHEMBL4286374
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Basic Information
| ChEMBL ID | CHEMBL4286374 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WCOVFXVCWRMHFE-UHFFFAOYSA-N |
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
503.3
MW (Da)
6.11
ALogP
5
HBA
3
HBD
87.1
PSA (Ų)
0.31
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 7.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 7.02 | 7.02 | 96.0 | 2 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 6.92 | 6.92 | 120.0 | 3 |
| MCF7 CHEMBL387 | IC50 | 6.31 | 6.31 | 490.0 | 1 |
| A-431 CHEMBL614069 | IC50 | 6.17 | 6.17 | 670.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.79 | 5.79 | 1640.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 96.0 | nM | 7.02 | Inhibition of HER2 (unknown origin) | 28754471 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 96.0 | nM | 7.02 | Inhibition of HER2 (unknown origin) | 35311289 |
| Epidermal growth factor receptor | IC50 | = | 120.0 | nM | 6.92 | Inhibition of EGFR (unknown origin) | 28754471 |
| Epidermal growth factor receptor | IC50 | = | 120.0 | nM | 6.92 | Inhibition of EGFR (unknown origin) | 35311289 |
| Epidermal growth factor receptor | IC50 | = | 120.0 | nM | 6.92 | Inhibition of EGFR (unknown origin) | 36336316 |
| MCF7 | IC50 | = | 490.0 | nM | 6.31 | Antiproliferative activity against human MCF7 cells expressing wild type HER2 in... | 28754471 |
| A-431 | IC50 | = | 670.0 | nM | 6.17 | Antiproliferative activity against human A431 cells expressing wild type EGFR in... | 28754471 |
| A549 | IC50 | = | 1640.0 | nM | 5.79 | Antiproliferative activity against human A549 cells | 28754471 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28754471 | 10.1016/j.ejmech.2017.07.023 | Epidermal growth factor receptor | 1 |
| 28754471 | 10.1016/j.ejmech.2017.07.023 | Receptor tyrosine-protein kinase erbB-2 | 1 |
| 28754471 | 10.1016/j.ejmech.2017.07.023 | A-431 | 1 |
| 28754471 | 10.1016/j.ejmech.2017.07.023 | MCF7 | 1 |
| 28754471 | 10.1016/j.ejmech.2017.07.023 | A549 | 1 |
| 35311289 | 10.1021/acs.jmedchem.1c01714 | Receptor tyrosine-protein kinase erbB-2 | 1 |
| 35311289 | 10.1021/acs.jmedchem.1c01714 | Epidermal growth factor receptor | 1 |
| 35311289 | 10.1021/acs.jmedchem.1c01714 | A549 | 1 |
| 35311289 | 10.1021/acs.jmedchem.1c01714 | A-431 | 1 |
| 35311289 | 10.1021/acs.jmedchem.1c01714 | MCF7 | 1 |
| 36336316 | 10.1016/j.bmcl.2022.129045 | Epidermal growth factor receptor | 1 |
Data from ChEMBL 36 via Core Engine