Compound Detail
CHEMBL4796265
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CN1CCN(CC(=O)Nc2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)CC1
Basic Information
| ChEMBL ID | CHEMBL4796265 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UQFHMEVGZKHGGF-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
535.0
MW (Da)
4.93
ALogP
7
HBA
2
HBD
82.6
PSA (Ų)
0.33
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 8.21 | 8.21 | 6.1 | 1 |
| BT-474 CHEMBL614529 | IC50 | 6.88 | 6.88 | 133.0 | 1 |
| AU565 CHEMBL1075393 | IC50 | 6.87 | 6.87 | 134.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.87 | 5.87 | 1360.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.75 | 5.75 | 1781.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 6.1 | nM | 8.21 | Inhibition of HER2 (unknown origin) in presence of substrate incubated for 30 mi... | 33314925 |
| BT-474 | IC50 | = | 133.0 | nM | 6.88 | Antiproliferative activity against human BT474 cells assessed as reduction in ce... | 33314925 |
| AU565 | IC50 | = | 134.0 | nM | 6.87 | Antiproliferative activity against human AU565 cells assessed as reduction in ce... | 33314925 |
| MDA-MB-231 | IC50 | = | 1360.0 | nM | 5.87 | Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... | 33314925 |
| MCF7 | IC50 | = | 1781.0 | nM | 5.75 | 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 | Unchecked | 6 |
| 33314925 | 10.1021/acs.jmedchem.0c01647 | BT-474 | 5 |
| 33314925 | 10.1021/acs.jmedchem.0c01647 | MCF7 | 4 |
| 33314925 | 10.1021/acs.jmedchem.0c01647 | MDA-MB-231 | 3 |
| 33314925 | 10.1021/acs.jmedchem.0c01647 | Receptor tyrosine-protein kinase erbB-2 | 3 |
| 33314925 | 10.1021/acs.jmedchem.0c01647 | AU565 | 1 |
Data from ChEMBL 36 via Core Engine