Compound Detail
CHEMBL1946939
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COc1cc(N2CCN(C)CC2)ccc1Nc1nc(N)n(C(=O)NCc2ccccc2S(=O)(=O)C(C)C)n1
Basic Information
| ChEMBL ID | CHEMBL1946939 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TYJIPTOQOYQRLM-UHFFFAOYSA-N |
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
542.7
MW (Da)
2.30
ALogP
11
HBA
3
HBD
147.7
PSA (Ų)
0.39
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SU-DHL-1 CHEMBL2366200 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| BaF3 CHEMBL614524 | IC50 | 7.16 | 6.59 | 70.0 | 4 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.75 | 6.085 | 180.0 | 2 |
| SH-SY5Y CHEMBL614910 | IC50 | 6.17 | 6.17 | 680.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SU-DHL-1 | IC50 | = | 10.0 | nM | 8.0 | Cytotoxicity against human SU-DHL1 cells expressing ALK coexpressing NPM | 21572589 |
| BaF3 | IC50 | = | 70.0 | nM | 7.16 | Cytotoxicity against mouse BAF3 cells expressing Tel-ALK after 48 hrs by CellTit... | 21572589 |
| BaF3 | IC50 | = | 140.0 | nM | 6.85 | Cytotoxicity against mouse BAF3 cells expressing EML4-ALK after 48 hrs by MTS as... | 21572589 |
| NON-PROTEIN TARGET | IC50 | = | 180.0 | nM | 6.75 | Cytotoxicity against human Kelly cells expressing ALK F1174L mutant | 21572589 |
| BaF3 | IC50 | = | 620.0 | nM | 6.21 | Cytotoxicity against mouse BAF3 cells expressing ALK L1196M mutant coexpressing ... | 21572589 |
| SH-SY5Y | IC50 | = | 680.0 | nM | 6.17 | Cytotoxicity against human SH-SY5Y cells expressing ALK F1174L mutant | 21572589 |
| BaF3 | IC50 | = | 720.0 | nM | 6.14 | Cytotoxicity against mouse BAF3 cells expressing ALK F1174L mutant coexpressing ... | 21572589 |
| NON-PROTEIN TARGET | IC50 | = | 3800.0 | nM | 5.42 | Cytotoxicity against human SMS-KCN cells expressing ALK R1275Q mutant | 21572589 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21572589 | 10.1021/ml200002a | BaF3 | 5 |
| 21572589 | 10.1021/ml200002a | NON-PROTEIN TARGET | 2 |
| 21572589 | 10.1021/ml200002a | SH-SY5Y | 1 |
| 21572589 | 10.1021/ml200002a | SU-DHL-1 | 1 |
Data from ChEMBL 36 via Core Engine