Compound Detail
CHEMBL4754866
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CN1CCN(CC(=O)Nc2ccc3ncnc(Nc4ccc(Oc5cccc(F)c5)c(Cl)c4)c3c2)CC1
Basic Information
| ChEMBL ID | CHEMBL4754866 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TZVBXEUVFSSVAB-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
521.0
MW (Da)
5.14
ALogP
7
HBA
2
HBD
82.6
PSA (Ų)
0.35
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BT-474 CHEMBL614529 | IC50 | 6.66 | 6.66 | 221.0 | 1 |
| AU565 CHEMBL1075393 | IC50 | 6.31 | 6.31 | 491.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.26 | 5.26 | 5447.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.22 | 5.22 | 5991.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BT-474 | IC50 | = | 221.0 | nM | 6.66 | Antiproliferative activity against human BT474 cells assessed as reduction in ce... | 33314925 |
| AU565 | IC50 | = | 491.0 | nM | 6.31 | Antiproliferative activity against human AU565 cells assessed as reduction in ce... | 33314925 |
| MDA-MB-231 | IC50 | = | 5447.0 | nM | 5.26 | Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... | 33314925 |
| MCF7 | IC50 | = | 5991.0 | nM | 5.22 | Antiproliferative activity against human MCF7 cells assessed as reduction in cel... | 33314925 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33314925 | 10.1021/acs.jmedchem.0c01647 | Receptor tyrosine-protein kinase erbB-2 | 1 |
| 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