Compound Detail
CHEMBL3736267
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CC1(C)c2cc(C3CCN(CC4(O)CCOCC4)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
Basic Information
| ChEMBL ID | CHEMBL3736267 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GQCZYWQBXDXVLF-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
6
PK Parameters
6
Publications
0
Known Names
Molecular Properties
483.6
MW (Da)
4.63
ALogP
5
HBA
2
HBD
89.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 7.79 | 7.79 | 16.4 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.44 | 7.44 | 36.4 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1944.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 38.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 397.01 | nM | Rattus norvegicus |
| F | 42.4 | % | Rattus norvegicus |
| T1/2 | 5.41 | hr | Rattus norvegicus |
| Tmax | 3.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ALK tyrosine kinase receptor | IC50 | = | 16.4 | nM | 7.79 | Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrat... | 26476749 |
| ALK tyrosine kinase receptor | IC50 | = | 16.4 | nM | 7.79 | Inhibition of recombinant wild type ALK (unknown origin) using poly (Glu,Tyr)4:1... | 27769623 |
| NON-PROTEIN TARGET | IC50 | = | 36.4 | nM | 7.44 | Antiproliferative activity against ALK-dependent human NCI-H3122 cells after 72 ... | 26476749 |
| NON-PROTEIN TARGET | IC50 | = | 36.4 | nM | 7.44 | Antiproliferative activity against ALK constitutively activated human NCI-H3122 ... | 27769623 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26476749 | 10.1016/j.ejmech.2015.10.005 | Rattus norvegicus | 7 |
| 26476749 | 10.1016/j.ejmech.2015.10.005 | ALK tyrosine kinase receptor | 2 |
| 27769623 | 10.1016/j.bmcl.2016.10.039 | ALK tyrosine kinase receptor | 2 |
| 26476749 | 10.1016/j.ejmech.2015.10.005 | NON-PROTEIN TARGET | 1 |
| 27769623 | 10.1016/j.bmcl.2016.10.039 | NON-PROTEIN TARGET | 1 |
| 27769623 | 10.1016/j.bmcl.2016.10.039 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine