Compound Detail
CHEMBL4777297
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O=C(Nc1ccc2ncnc(Nc3ccc(Oc4cccc(F)c4)c(Cl)c3)c2c1)c1ccc(CN2CCOCC2)cc1
Basic Information
| ChEMBL ID | CHEMBL4777297 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CNBWJOFYQVMBBX-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
584.0
MW (Da)
7.04
ALogP
7
HBA
2
HBD
88.6
PSA (Ų)
0.20
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BT-474 CHEMBL614529 | IC50 | 6.27 | 6.27 | 540.0 | 1 |
| AU565 CHEMBL1075393 | IC50 | 6.04 | 6.04 | 923.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.21 | 5.21 | 6219.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.94 | 4.94 | 11509.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BT-474 | IC50 | = | 540.0 | nM | 6.27 | Antiproliferative activity against human BT474 cells assessed as reduction in ce... | 33314925 |
| AU565 | IC50 | = | 923.0 | nM | 6.04 | Antiproliferative activity against human AU565 cells assessed as reduction in ce... | 33314925 |
| MCF7 | IC50 | = | 6219.0 | nM | 5.21 | Antiproliferative activity against human MCF7 cells assessed as reduction in cel... | 33314925 |
| MDA-MB-231 | IC50 | = | 11509.0 | nM | 4.94 | Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... | 33314925 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33314925 | 10.1021/acs.jmedchem.0c01647 | MDA-MB-231 | 1 |
| 33314925 | 10.1021/acs.jmedchem.0c01647 | MCF7 | 1 |
| 33314925 | 10.1021/acs.jmedchem.0c01647 | BT-474 | 1 |
| 33314925 | 10.1021/acs.jmedchem.0c01647 | AU565 | 1 |
Data from ChEMBL 36 via Core Engine