Compound Detail
CHEMBL3957801
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Basic Information
| ChEMBL ID | CHEMBL3957801 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GZIRRVFQWRHYHQ-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
488.0
MW (Da)
4.62
ALogP
7
HBA
2
HBD
88.6
PSA (Ų)
0.43
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 8.05 | 7.825 | 9.0 | 2 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 6.29 | 6.29 | 509.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 9.0 | nM | 8.05 | Irreversible inhibition of GST-tagged ERBB1 (unknown origin) (Met-668 to Ala-121... | 27491023 |
| Epidermal growth factor receptor | IC50 | = | 25.0 | nM | 7.6 | Irreversible inhibition of full length human ERBB1 autophosphorylation transfect... | 27491023 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 509.0 | nM | 6.29 | Irreversible inhibition of GST-tagged ERBB2 (unknown origin) (Ile-675 to Val-125... | 27491023 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27491023 | 10.1021/acs.jmedchem.6b00883 | Epidermal growth factor receptor | 3 |
| 27491023 | 10.1021/acs.jmedchem.6b00883 | Receptor tyrosine-protein kinase erbB-2 | 2 |
| 27491023 | 10.1021/acs.jmedchem.6b00883 | Receptor tyrosine-protein kinase erbB-4 | 1 |
Data from ChEMBL 36 via Core Engine