Compound Detail
CHEMBL5183924
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Basic Information
| ChEMBL ID | CHEMBL5183924 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZYLWPLCMORTKOJ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
500.5
MW (Da)
4.73
ALogP
10
HBA
2
HBD
128.4
PSA (Ų)
0.29
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BT-474 CHEMBL614529 | IC50 | 8.41 | 8.41 | 3.9 | 1 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 8.39 | 8.39 | 4.0 | 1 |
| NCI-N87 CHEMBL614197 | IC50 | 8.18 | 8.18 | 6.6 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 8.02 | 8.02 | 9.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 40.0 | mL.min-1.g-1 | Homo sapiens |
| T1/2 | 0.5775 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BT-474 | IC50 | = | 3.88 | nM | 8.41 | Antiproliferative activity against human BT-474 cells assessed as inhibition of ... | 35319895 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 4.05 | nM | 8.39 | Inhibition of wild type human GST-tagged HER2 (676 to end residues) expressed in... | 35319895 |
| NCI-N87 | IC50 | = | 6.56 | nM | 8.18 | Antiproliferative activity against human NCI-N87 cells assessed as inhibition of... | 35319895 |
| Epidermal growth factor receptor | IC50 | = | 9.6 | nM | 8.02 | Inhibition of wild type human N-terminal GST tagged EGFR (669 to 1210 residues) ... | 35319895 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35319895 | 10.1021/acs.jmedchem.1c00710 | Receptor tyrosine-protein kinase erbB-2 | 3 |
| 35319895 | 10.1021/acs.jmedchem.1c00710 | ADMET | 2 |
| 35319895 | 10.1021/acs.jmedchem.1c00710 | Epidermal growth factor receptor | 1 |
| 35319895 | 10.1021/acs.jmedchem.1c00710 | Unchecked | 1 |
| 35319895 | 10.1021/acs.jmedchem.1c00710 | NCI-N87 | 1 |
| 35319895 | 10.1021/acs.jmedchem.1c00710 | BT-474 | 1 |
Data from ChEMBL 36 via Core Engine