Compound Detail
CHEMBL5178402
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COc1cc(N2CCC3(CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=S)n1
Basic Information
| ChEMBL ID | CHEMBL5178402 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YAKPLJYENARVMF-UHFFFAOYSA-N |
3
Targets
7
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
585.2
MW (Da)
6.30
ALogP
8
HBA
2
HBD
65.5
PSA (Ų)
0.31
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 8.7 | 8.58 | 2.0 | 3 |
| BaF3 CHEMBL614524 | IC50 | 8.3 | 8.1067 | 5.0 | 3 |
| KARPAS-299 CHEMBL2366156 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 61.0 | mL.min-1.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ALK tyrosine kinase receptor | IC50 | = | 2.0 | nM | 8.7 | Inhibition of ALK C1156Y mutant (unknown origin) using biotinylated substrate in... | 35421578 |
| ALK tyrosine kinase receptor | IC50 | = | 2.4 | nM | 8.62 | Inhibition of wild type ALK (unknown origin) using biotinylated substrate incuba... | 35421578 |
| ALK tyrosine kinase receptor | IC50 | = | 3.8 | nM | 8.42 | Inhibition of ALK L1196M mutant (unknown origin) using biotinylated substrate in... | 35421578 |
| BaF3 | IC50 | = | 5.0 | nM | 8.3 | Antiproliferative activity against mouse BaF3 cells harbouring ALK wild type ass... | 35421578 |
| BaF3 | IC50 | = | 8.0 | nM | 8.1 | Antiproliferative activity against mouse BaF3 cells harbouring ALK L1196M mutant... | 35421578 |
| BaF3 | IC50 | = | 12.0 | nM | 7.92 | Antiproliferative activity against mouse BaF3 cells harbouring ALK C1156Y mutant... | 35421578 |
| KARPAS-299 | IC50 | = | 30.0 | nM | 7.52 | Antiproliferative activity against human KARPAS-299 cells harbouring wild type A... | 35421578 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35421578 | 10.1016/j.bmcl.2022.128730 | ALK tyrosine kinase receptor | 3 |
| 35421578 | 10.1016/j.bmcl.2022.128730 | BaF3 | 3 |
| 35421578 | 10.1016/j.bmcl.2022.128730 | KARPAS-299 | 1 |
| 35421578 | 10.1016/j.bmcl.2022.128730 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine