Compound Detail
CHEMBL3822611
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Basic Information
| ChEMBL ID | CHEMBL3822611 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YHWJHUBPWLCING-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
11
PK Parameters
6
Publications
0
Known Names
Molecular Properties
501.0
MW (Da)
4.63
ALogP
8
HBA
2
HBD
82.6
PSA (Ų)
0.45
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 9.74 | 9.74 | 0.2 | 1 |
| Insulin-like growth factor 1 receptor CHEMBL1957 | IC50 | 7.69 | 7.69 | 20.3 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.55 | 6.675 | 28.3 | 2 |
| Insulin receptor CHEMBL1981 | IC50 | 7.04 | 7.04 | 90.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3092.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 4056.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 5184.0 | ng.hr.mL-1 | Mus musculus |
| CL | 15.17 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 507.02 | nM | Rattus norvegicus |
| Cmax | 834.38 | nM | Mus musculus |
| F | 39.0 | % | Rattus norvegicus |
| T1/2 | 6.6 | hr | Rattus norvegicus |
| T1/2 | 12.5 | hr | Rattus norvegicus |
| T1/2 | 2.7 | hr | Mus musculus |
| Tmax | 6.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ALK tyrosine kinase receptor | IC50 | = | 0.18 | nM | 9.74 | Inhibition of human ALK using poly[Glu:Tyr] (4:1) as substrate and [gamma-33P]AT... | 27144831 |
| Insulin-like growth factor 1 receptor | IC50 | = | 20.3 | nM | 7.69 | Inhibition of human IGF1R using KKKSPGEYVNIEFG as substrate and [gamma-33P]ATP m... | 27144831 |
| NON-PROTEIN TARGET | IC50 | = | 28.3 | nM | 7.55 | Antiproliferative activity against human ALK-positive KARPAS299 cells assessed a... | 27144831 |
| Insulin receptor | IC50 | = | 90.6 | nM | 7.04 | Inhibition of human InsR using myelin basic protein as substrate and [gamma-33P]... | 27144831 |
| NON-PROTEIN TARGET | IC50 | = | 1590.0 | nM | 5.8 | Antiproliferative activity against human ALK-negative U937 cells assessed as red... | 27144831 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27144831 | 10.1021/acs.jmedchem.6b00306 | Rattus norvegicus | 9 |
| 27144831 | 10.1021/acs.jmedchem.6b00306 | NON-PROTEIN TARGET | 7 |
| 27144831 | 10.1021/acs.jmedchem.6b00306 | ALK tyrosine kinase receptor | 4 |
| 27144831 | 10.1021/acs.jmedchem.6b00306 | Mus musculus | 4 |
| 27144831 | 10.1021/acs.jmedchem.6b00306 | Insulin receptor | 1 |
| 27144831 | 10.1021/acs.jmedchem.6b00306 | Insulin-like growth factor 1 receptor | 1 |
Data from ChEMBL 36 via Core Engine