Compound Detail
CHEMBL4851806
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CCc1cc2c(cc1N1CCC(N3CCN(CCCC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
Basic Information
| ChEMBL ID | CHEMBL4851806 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OGAOHACYLUBWJQ-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
790.0
MW (Da)
5.65
ALogP
8
HBA
2
HBD
132.8
PSA (Ų)
0.14
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SR CHEMBL614300 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 5.48 | 4.75 | 3300.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 105.64 | nM | Rattus norvegicus |
| F | 16.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SR | IC50 | = | 0.9 | nM | 9.05 | Antiproliferative activity against ALK positive human SR cells | 33751979 |
| ALK tyrosine kinase receptor | IC50 | = | 3300.0 | nM | 5.48 | Inhibition of ALK (unknown origin) | 33751979 |
| ALK tyrosine kinase receptor | IC50 | = | 94600.0 | nM | 4.02 | Inhibition of ALK G1202R mutant (unknown origin) | 33751979 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33751979 | 10.1016/j.ejmech.2021.113335 | Protein cereblon/ALK tyrosine kinase receptor | 10 |
| 33751979 | 10.1016/j.ejmech.2021.113335 | ADMET | 5 |
| 33751979 | 10.1016/j.ejmech.2021.113335 | SR | 4 |
| 33751979 | 10.1016/j.ejmech.2021.113335 | ALK tyrosine kinase receptor | 4 |
Data from ChEMBL 36 via Core Engine