Compound Detail
CHEMBL3735587
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CC1(C)c2cc(C3CCN(C(=O)C4COCCN4)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
Basic Information
| ChEMBL ID | CHEMBL3735587 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UNHLFZVXFYXPAG-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
6
PK Parameters
3
Publications
0
Known Names
Molecular Properties
482.6
MW (Da)
3.60
ALogP
5
HBA
2
HBD
98.2
PSA (Ų)
0.58
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.57 | 8.57 | 2.7 | 1 |
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 7.81 | 7.795 | 15.5 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 689.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 24.67 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 323.26 | nM | Rattus norvegicus |
| F | 8.6 | % | Rattus norvegicus |
| T1/2 | 4.12 | hr | Rattus norvegicus |
| Tmax | 3.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 2.7 | nM | 8.57 | Antiproliferative activity against ALK-dependent human NCI-H3122 cells after 72 ... | 26476749 |
| ALK tyrosine kinase receptor | IC50 | = | 15.5 | nM | 7.81 | Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrat... | 26476749 |
| ALK tyrosine kinase receptor | IC50 | = | 16.8 | nM | 7.78 | Inhibition of gatekeeper ALK L1196M mutant (unknown origin) using poly (Glu, Tyr... | 26476749 |
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 |
| 26476749 | 10.1016/j.ejmech.2015.10.005 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine