Compound Detail
CHEMBL5558415
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N#Cc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(OCC5CCN(CCCCCC(=O)NCC67CC8CC(CC(C8)C6)C7)CC5)cn4)c3)n2)c1
Basic Information
| ChEMBL ID | CHEMBL5558415 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZQWAQMKEQIQODJ-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
13
PK Parameters
5
Publications
0
Known Names
Molecular Properties
740.0
MW (Da)
7.27
ALogP
9
HBA
1
HBD
126.0
PSA (Ų)
0.13
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.58
Target Activity Profile
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 993.64 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 74.53 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 17.5 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 3311.5 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1.625 | ug.mL-1 | Rattus norvegicus |
| Cmax | 0.01633 | ug.mL-1 | Rattus norvegicus |
| F | 0.8 | % | Rattus norvegicus |
| MRT | 3.86 | hr | Rattus norvegicus |
| MRT | 3.73 | hr | Rattus norvegicus |
| T1/2 | 2.5 | hr | Rattus norvegicus |
| T1/2 | 2.57 | hr | Rattus norvegicus |
| Tmax | 0.083 | hr | Rattus norvegicus |
| Tmax | 1.17 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MHCC97H | IC50 | = | 2.62 | nM | 8.58 | Antiproliferative activity against human MHCC97H cells incubated for 24 hrs by C... | 38962837 |
| BaF3 | IC50 | = | 6.2 | nM | 8.21 | Antiproliferative activity against mouse BaF3 cells harboring TPR-MET fusion pro... | 38962837 |
| BaF3 | IC50 | = | 378.5 | nM | 6.42 | Antiproliferative activity against mouse BaF3 cells harboring TPR-MET Y1230H mut... | 38962837 |
| BaF3 | IC50 | = | 463.3 | nM | 6.33 | Antiproliferative activity against mouse BaF3 cells harboring TPR-MET D1228N mut... | 38962837 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38962837 | 10.1021/acs.jmedchem.4c01004 | MHCC97H | 26 |
| 38962837 | 10.1021/acs.jmedchem.4c01004 | ADMET | 25 |
| 38962837 | 10.1021/acs.jmedchem.4c01004 | Hepatocyte growth factor receptor | 9 |
| 38962837 | 10.1021/acs.jmedchem.4c01004 | Unchecked | 6 |
| 38962837 | 10.1021/acs.jmedchem.4c01004 | BaF3 | 3 |
Data from ChEMBL 36 via Core Engine