Compound Detail
CHEMBL4762151
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CCN(CC)CCCOc1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c2c1
Basic Information
| ChEMBL ID | CHEMBL4762151 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VKKQATZZPMBWKN-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
545.0
MW (Da)
7.95
ALogP
6
HBA
1
HBD
59.5
PSA (Ų)
0.19
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BT-474 CHEMBL614529 | IC50 | 6.67 | 6.67 | 213.0 | 1 |
| AU565 CHEMBL1075393 | IC50 | 6.54 | 6.54 | 289.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.86 | 5.86 | 1371.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BT-474 | IC50 | = | 213.0 | nM | 6.67 | Antiproliferative activity against human BT474 cells assessed as reduction in ce... | 33314925 |
| AU565 | IC50 | = | 289.0 | nM | 6.54 | Antiproliferative activity against human AU565 cells assessed as reduction in ce... | 33314925 |
| MDA-MB-231 | IC50 | = | 1371.0 | nM | 5.86 | Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... | 33314925 |
| MCF7 | IC50 | = | 1600.0 | nM | 5.8 | 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 | 3 |
| 33314925 | 10.1021/acs.jmedchem.0c01647 | MCF7 | 3 |
| 33314925 | 10.1021/acs.jmedchem.0c01647 | MDA-MB-468 | 3 |
| 33314925 | 10.1021/acs.jmedchem.0c01647 | Panel NCI-60 (60 carcinoma cell lines) | 2 |
| 33314925 | 10.1021/acs.jmedchem.0c01647 | MDA-MB-231 | 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