Compound Detail
CHEMBL5557440
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Cc1cc(-c2nn([C@@H]3CCCN(C(=O)[C@@H](C)Cl)C3)c3ncnc(C)c23)ccc1Oc1ccc2c(c1)ncn2C
Basic Information
| ChEMBL ID | CHEMBL5557440 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ALSMWKJTQFPHTI-WIYYLYMNSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
544.1
MW (Da)
5.58
ALogP
8
HBA
0
HBD
91.0
PSA (Ų)
0.27
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 5.41 | 5.41 | 3889.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 3889.0 | nM | 5.41 | Inhibition of wild-type HER2 phosphorylation in human BT-474 cells incubated for... | 38820338 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38820338 | 10.1021/acs.jmedchem.4c00978 | Receptor tyrosine-protein kinase erbB-2 | 1 |
| 38820338 | 10.1021/acs.jmedchem.4c00978 | Unchecked | 1 |
| 38820338 | 10.1021/acs.jmedchem.4c00978 | Epidermal growth factor receptor | 1 |
| 38820338 | 10.1021/acs.jmedchem.4c00978 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine