Compound Detail
CHEMBL3736021
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CCc1cc2c(cc1N1CCN(CC3(CO)COC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
Basic Information
| ChEMBL ID | CHEMBL3736021 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FVGFJNXNLQVYGP-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
498.6
MW (Da)
3.60
ALogP
6
HBA
2
HBD
92.6
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 8.74 | 8.45 | 1.8 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.82 | 7.82 | 15.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ALK tyrosine kinase receptor | IC50 | = | 1.8 | nM | 8.74 | Inhibition of gatekeeper ALK L1196M mutant (unknown origin) using poly (Glu, Tyr... | 26476749 |
| ALK tyrosine kinase receptor | IC50 | = | 6.9 | nM | 8.16 | Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrat... | 26476749 |
| NON-PROTEIN TARGET | IC50 | = | 15.3 | nM | 7.82 | Antiproliferative activity against ALK-dependent human NCI-H3122 cells after 72 ... | 26476749 |
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 |
Data from ChEMBL 36 via Core Engine