Compound Detail
CHEMBL5170703
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COc1cc(N2CCC3(CCNCC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
Basic Information
| ChEMBL ID | CHEMBL5170703 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LKGLPOBFCOFWMI-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
5
PK Parameters
3
Publications
0
Known Names
Molecular Properties
555.1
MW (Da)
5.84
ALogP
8
HBA
3
HBD
91.4
PSA (Ų)
0.31
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 8.24 | 8.2067 | 5.8 | 3 |
| KARPAS-299 CHEMBL2366156 | IC50 | 7.11 | 7.11 | 77.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1627.0 | ng.hr.mL-1 | Mus musculus |
| CL | 20.1 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 1760.17 | nM | Mus musculus |
| F | 18.5 | % | Mus musculus |
| T1/2 | 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 | = | 5.8 | nM | 8.24 | Inhibition of ALK C1156Y mutant (unknown origin) using biotinylated substrate in... | 35421578 |
| ALK tyrosine kinase receptor | IC50 | = | 6.1 | nM | 8.21 | Inhibition of ALK L1196M mutant (unknown origin) using biotinylated substrate in... | 35421578 |
| ALK tyrosine kinase receptor | IC50 | = | 6.7 | nM | 8.17 | Inhibition of wild type ALK (unknown origin) using biotinylated substrate incuba... | 35421578 |
| KARPAS-299 | IC50 | = | 77.0 | nM | 7.11 | 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 | ADMET | 6 |
| 35421578 | 10.1016/j.bmcl.2022.128730 | ALK tyrosine kinase receptor | 3 |
| 35421578 | 10.1016/j.bmcl.2022.128730 | KARPAS-299 | 1 |
Data from ChEMBL 36 via Core Engine