Compound Detail
CHEMBL3735386
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CCc1cc2c(cc1C1=CCN(CC3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
Basic Information
| ChEMBL ID | CHEMBL3735386 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HVVDUMVMNROVAL-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
493.6
MW (Da)
5.99
ALogP
4
HBA
1
HBD
69.1
PSA (Ų)
0.48
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 8.64 | 7.9667 | 2.3 | 3 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.31 | 7.31 | 49.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ALK tyrosine kinase receptor | IC50 | = | 2.3 | nM | 8.64 | Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrat... | 26476749 |
| ALK tyrosine kinase receptor | IC50 | = | 11.2 | nM | 7.95 | Inhibition of gatekeeper ALK L1196M mutant (unknown origin) using poly (Glu, Tyr... | 26476749 |
| NON-PROTEIN TARGET | IC50 | = | 49.0 | nM | 7.31 | Antiproliferative activity against ALK-dependent human NCI-H3122 cells after 72 ... | 26476749 |
| ALK tyrosine kinase receptor | IC50 | = | 49.0 | nM | 7.31 | Inhibition of ALK expressed in human NCI-H3122 cells assessed as cell growth inh... | 27131066 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
| 27131066 | 10.1016/j.ejmech.2016.04.046 | ALK tyrosine kinase receptor | 1 |
Data from ChEMBL 36 via Core Engine