Compound Detail
CHEMBL3822557
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COc1cc(N2CCC(N3CCOCC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
Basic Information
| ChEMBL ID | CHEMBL3822557 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SWDUUFOEGXYQAO-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
8
PK Parameters
5
Publications
0
Known Names
Molecular Properties
571.1
MW (Da)
5.17
ALogP
9
HBA
2
HBD
91.8
PSA (Ų)
0.36
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 9.31 | 9.31 | 0.5 | 1 |
| Insulin-like growth factor 1 receptor CHEMBL1957 | IC50 | 7.33 | 7.33 | 47.3 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.21 | 6.23 | 61.0 | 2 |
| Insulin receptor CHEMBL1981 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 17889.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 43643.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 2.833 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 4967.95 | nM | Rattus norvegicus |
| F | 73.0 | % | Rattus norvegicus |
| T1/2 | 3.9 | hr | Rattus norvegicus |
| T1/2 | 6.8 | hr | Rattus norvegicus |
| Tmax | 2.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ALK tyrosine kinase receptor | IC50 | = | 0.49 | nM | 9.31 | Inhibition of human ALK using poly[Glu:Tyr] (4:1) as substrate and [gamma-33P]AT... | 27144831 |
| Insulin-like growth factor 1 receptor | IC50 | = | 47.3 | nM | 7.33 | Inhibition of human IGF1R using KKKSPGEYVNIEFG as substrate and [gamma-33P]ATP m... | 27144831 |
| NON-PROTEIN TARGET | IC50 | = | 61.0 | nM | 7.21 | Antiproliferative activity against human ALK-positive KARPAS299 cells assessed a... | 27144831 |
| Insulin receptor | IC50 | = | 270.0 | nM | 6.57 | Inhibition of human InsR using myelin basic protein as substrate and [gamma-33P]... | 27144831 |
| NON-PROTEIN TARGET | IC50 | = | 5682.0 | nM | 5.25 | 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 | ALK tyrosine kinase receptor | 4 |
| 27144831 | 10.1021/acs.jmedchem.6b00306 | NON-PROTEIN TARGET | 2 |
| 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