Compound Detail
CHEMBL4642158
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O=C(/C=C/CN1CCCCC1)N1CCOc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3cc21
Basic Information
| ChEMBL ID | CHEMBL4642158 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DNUQLUIXZOFJFJ-VMPITWQZSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
588.1
MW (Da)
6.51
ALogP
7
HBA
1
HBD
79.8
PSA (Ų)
0.24
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-N87 CHEMBL614197 | IC50 | 7.14 | 7.14 | 73.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 6.94 | 6.94 | 116.0 | 1 |
| BT-474 CHEMBL614529 | IC50 | 6.93 | 6.93 | 118.0 | 1 |
| A-431 CHEMBL614069 | IC50 | 6.1 | 6.1 | 788.0 | 1 |
| NCI-H1975 CHEMBL614348 | IC50 | 5.75 | 5.75 | 1780.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-N87 | IC50 | = | 73.0 | nM | 7.14 | Antiproliferative activity against human NCI-N87 cells overexpressing HER2 asses... | 32139324 |
| Epidermal growth factor receptor | IC50 | = | 116.0 | nM | 6.94 | Inhibition of EGFR in human KB cells assessed as reduction in EGF-stimulated EGF... | 32139324 |
| BT-474 | IC50 | = | 118.0 | nM | 6.93 | Antiproliferative activity against human BT474 cells overexpressing HER2 assesse... | 32139324 |
| A-431 | IC50 | = | 788.0 | nM | 6.1 | Antiproliferative activity against human A431 cells overexpressing EGFR assessed... | 32139324 |
| NCI-H1975 | IC50 | = | 1780.0 | nM | 5.75 | Antiproliferative activity against human NCI-H1975 cells harboring EGFR L858R/T7... | 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