Compound Detail
CHEMBL5419352
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CC(C)(O)CN1CCC(COc2cnc(-c3cccc(Cn4c(=O)ccn5c6cc(C#N)ccc6nc45)c3)nc2)CC1
Basic Information
| ChEMBL ID | CHEMBL5419352 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NXYXHXOLWMFGJD-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
563.7
MW (Da)
3.89
ALogP
10
HBA
1
HBD
121.6
PSA (Ų)
0.30
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hs746T CHEMBL614579 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
| EBC-1 CHEMBL4296411 | IC50 | 8.32 | 8.32 | 4.8 | 1 |
| Hepatocyte growth factor receptor CHEMBL3717 | IC50 | 8.26 | 8.26 | 5.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 82.3 | % | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hs746T | IC50 | = | 1.5 | nM | 8.82 | Antiproliferative activity against human Hs746T cells assessed as inhibition of ... | 37262349 |
| EBC-1 | IC50 | = | 4.81 | nM | 8.32 | Antiproliferative activity against human EBC-1 cells assessed as inhibition of c... | 37262349 |
| Hepatocyte growth factor receptor | IC50 | = | 5.51 | nM | 8.26 | Inhibition of MET (unknown origin) | 37262349 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37262349 | 10.1021/acs.jmedchem.3c00028 | Hs746T | 1 |
| 37262349 | 10.1021/acs.jmedchem.3c00028 | Hepatocyte growth factor receptor | 1 |
| 37262349 | 10.1021/acs.jmedchem.3c00028 | ADMET | 1 |
| 37262349 | 10.1021/acs.jmedchem.3c00028 | EBC-1 | 1 |
Data from ChEMBL 36 via Core Engine