Compound Detail
CHEMBL4634499
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O=C(/C=C/Cn1ccnc1)N1CCOc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3cc21
Basic Information
| ChEMBL ID | CHEMBL4634499 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QNTIYLZUSHSUDA-GORDUTHDSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
571.0
MW (Da)
5.92
ALogP
8
HBA
1
HBD
94.4
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-N87 CHEMBL614197 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
| BT-474 CHEMBL614529 | IC50 | 7.32 | 7.32 | 48.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| NCI-H1975 CHEMBL614348 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| A-431 CHEMBL614069 | IC50 | 5.6 | 5.6 | 2490.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-N87 | IC50 | = | 23.0 | nM | 7.64 | Antiproliferative activity against human NCI-N87 cells overexpressing HER2 asses... | 32139324 |
| BT-474 | IC50 | = | 48.0 | nM | 7.32 | Antiproliferative activity against human BT474 cells overexpressing HER2 assesse... | 32139324 |
| Epidermal growth factor receptor | IC50 | = | 120.0 | nM | 6.92 | Inhibition of EGFR in human KB cells assessed as reduction in EGF-stimulated EGF... | 32139324 |
| NCI-H1975 | IC50 | = | 2000.0 | nM | 5.7 | Antiproliferative activity against human NCI-H1975 cells harboring EGFR L858R/T7... | 32139324 |
| A-431 | IC50 | = | 2490.0 | nM | 5.6 | Antiproliferative activity against human A431 cells overexpressing EGFR assessed... | 32139324 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32139324 | 10.1016/j.bmcl.2020.127045 | NCI-N87 | 1 |
| 32139324 | 10.1016/j.bmcl.2020.127045 | NCI-H1975 | 1 |
| 32139324 | 10.1016/j.bmcl.2020.127045 | A-431 | 1 |
| 32139324 | 10.1016/j.bmcl.2020.127045 | BT-474 | 1 |
| 32139324 | 10.1016/j.bmcl.2020.127045 | Calu-3 | 1 |
| 32139324 | 10.1016/j.bmcl.2020.127045 | Epidermal growth factor receptor | 1 |
Data from ChEMBL 36 via Core Engine