Compound Detail
CHEMBL5200783
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COCC(=O)NC/C=C/c1ccc2ncc(C#N)c(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)c2c1
Basic Information
| ChEMBL ID | CHEMBL5200783 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WJQWKJBNZMOEBF-ONEGZZNKSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
520.5
MW (Da)
4.16
ALogP
10
HBA
2
HBD
139.3
PSA (Ų)
0.29
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BT-474 CHEMBL614529 | IC50 | 6.43 | 6.43 | 369.4 | 1 |
| NCI-N87 CHEMBL614197 | IC50 | 6.36 | 6.36 | 441.2 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 5.74 | 5.74 | 1833.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BT-474 | IC50 | = | 369.4 | nM | 6.43 | Antiproliferative activity against human BT-474 cells assessed as inhibition of ... | 35319895 |
| NCI-N87 | IC50 | = | 441.2 | nM | 6.36 | Antiproliferative activity against human NCI-N87 cells assessed as inhibition of... | 35319895 |
| Epidermal growth factor receptor | IC50 | = | 1833.8 | nM | 5.74 | 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 | Epidermal growth factor receptor | 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