Compound Detail
CHEMBL5188519
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CCc1cc2c(cc1N1CCN(C(=O)CNc3cccc4c3C(=O)N(C3CCC(=O)N(C)C3=O)C4=O)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
Basic Information
| ChEMBL ID | CHEMBL5188519 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FGHFWXQNWPRKNA-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
725.8
MW (Da)
3.98
ALogP
9
HBA
2
HBD
167.0
PSA (Ų)
0.28
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H3122 CHEMBL4296475 | IC50 | 6.57 | 6.57 | 272.0 | 1 |
| KARPAS-299 CHEMBL2366156 | IC50 | 6.56 | 6.56 | 275.0 | 1 |
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 4.51 | 4.51 | 30630.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H3122 | IC50 | = | 272.0 | nM | 6.57 | Antiproliferative activity against ALK-positive human NCI-H3122 cells assessed a... | 34176264 |
| KARPAS-299 | IC50 | = | 275.0 | nM | 6.56 | Antiproliferative activity against ALK-positive human KARPAS-299 cells assessed ... | 34176264 |
| ALK tyrosine kinase receptor | IC50 | = | 30630.0 | nM | 4.51 | Binding affinity to ALK (unknown origin) using TK as substrate incubated for 1 h... | 34176264 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34176264 | 10.1021/acs.jmedchem.1c00270 | ALK tyrosine kinase receptor | 3 |
| 34176264 | 10.1021/acs.jmedchem.1c00270 | Protein cereblon/EML4/ALK | 3 |
| 34176264 | 10.1021/acs.jmedchem.1c00270 | Protein cereblon/NPM/ALK | 3 |
| 34176264 | 10.1021/acs.jmedchem.1c00270 | NCI-H3122 | 1 |
| 34176264 | 10.1021/acs.jmedchem.1c00270 | KARPAS-299 | 1 |
Data from ChEMBL 36 via Core Engine