Compound Detail
CHEMBL5428302
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CN1CCN(Cc2ccc(-c3cnc(N4CCOC(Cn5nnc6ncc(-c7cnn(C)c7)nc65)C4)nc3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL5428302 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PQJGYYZYYMVBDF-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
566.7
MW (Da)
1.73
ALogP
13
HBA
0
HBD
119.0
PSA (Ų)
0.29
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hs746T CHEMBL614579 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| EBC-1 CHEMBL4296411 | IC50 | 8.65 | 8.65 | 2.2 | 1 |
| MKN-45 CHEMBL614354 | IC50 | 8.5 | 8.5 | 3.2 | 1 |
| SNU-5 CHEMBL614934 | IC50 | 8.36 | 8.36 | 4.3 | 1 |
| Hepatocyte growth factor receptor CHEMBL3717 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hs746T | IC50 | = | 2.0 | nM | 8.7 | Antiproliferative activity against human Hs746T cells assessed as inhibition of ... | 37262349 |
| EBC-1 | IC50 | = | 2.22 | nM | 8.65 | Antiproliferative activity against human EBC-1 cells assessed as inhibition of c... | 37262349 |
| MKN-45 | IC50 | = | 3.18 | nM | 8.5 | Antiproliferative activity against human MKN-45 cells assessed as inhibition of ... | 37262349 |
| SNU-5 | IC50 | = | 4.34 | nM | 8.36 | Antiproliferative activity against human SNU-5 cells assessed as inhibition of c... | 37262349 |
| Hepatocyte growth factor receptor | IC50 | = | 10.0 | nM | 8.0 | Inhibition of MET (unknown origin) | 37262349 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37262349 | 10.1021/acs.jmedchem.3c00028 | Hepatocyte growth factor receptor | 1 |
| 37262349 | 10.1021/acs.jmedchem.3c00028 | EBC-1 | 1 |
| 37262349 | 10.1021/acs.jmedchem.3c00028 | MKN-45 | 1 |
| 37262349 | 10.1021/acs.jmedchem.3c00028 | SNU-5 | 1 |
| 37262349 | 10.1021/acs.jmedchem.3c00028 | Hs746T | 1 |
Data from ChEMBL 36 via Core Engine