Compound Detail
CHEMBL5271682
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COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccc3c(c2)B(O)OC3)n1
Basic Information
| ChEMBL ID | CHEMBL5271682 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NXBFYHJMYLEINJ-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
7
PK Parameters
3
Publications
0
Known Names
Molecular Properties
508.8
MW (Da)
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 8.08 | 7.9 | 8.4 | 3 |
| NCI-H2228 CHEMBL1075536 | IC50 | 6.28 | 6.28 | 520.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 15438.0 | ng.hr.mL-1 | Mus musculus |
| CL | 5.8 | mL.min-1.g-1 | Homo sapiens |
| CL | 36.5 | mL.min-1.g-1 | Mus musculus |
| Cmax | 6285.13 | nM | Mus musculus |
| T1/2 | 3.967 | hr | Homo sapiens |
| T1/2 | 0.6333 | hr | Mus musculus |
| Tmax | 3.6 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ALK tyrosine kinase receptor | IC50 | = | 8.4 | nM | 8.08 | Inhibition of N-terminal GST-tagged human ALK cytoplasmic domain (1058 to 1620 r... | 36332597 |
| ALK tyrosine kinase receptor | IC50 | = | 11.3 | nM | 7.95 | Inhibition of N-terminal GST-tagged human wild type ALK cytoplasmic domain (1058... | 36332597 |
| ALK tyrosine kinase receptor | IC50 | = | 21.5 | nM | 7.67 | Inhibition of N-terminal GST-tagged human ALK cytoplasmic domain (1058 to 1620 r... | 36332597 |
| NCI-H2228 | IC50 | = | 520.3 | nM | 6.28 | Antiproliferative activity against human NCI-H2228 cells assessed as reduction i... | 36332597 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36332597 | 10.1016/j.bmc.2022.117071 | ADMET | 13 |
| 36332597 | 10.1016/j.bmc.2022.117071 | ALK tyrosine kinase receptor | 3 |
| 36332597 | 10.1016/j.bmc.2022.117071 | NCI-H2228 | 2 |
Data from ChEMBL 36 via Core Engine