Compound Detail
CHEMBL5176906
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CCc1cc2c(cc1N1CCN(CC(=O)NCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
Basic Information
| ChEMBL ID | CHEMBL5176906 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RKODSCPRYMAXPY-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
754.9
MW (Da)
3.22
ALogP
10
HBA
4
HBD
187.8
PSA (Ų)
0.15
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KARPAS-299 CHEMBL2366156 | IC50 | 6.97 | 6.97 | 106.0 | 1 |
| NCI-H3122 CHEMBL4296475 | IC50 | 6.92 | 6.92 | 121.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KARPAS-299 | IC50 | = | 106.0 | nM | 6.97 | Antiproliferative activity against ALK-positive human KARPAS-299 cells assessed ... | 34176264 |
| NCI-H3122 | IC50 | = | 121.0 | nM | 6.92 | Antiproliferative activity against ALK-positive human NCI-H3122 cells assessed a... | 34176264 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34176264 | 10.1021/acs.jmedchem.1c00270 | Protein cereblon/EML4/ALK | 2 |
| 34176264 | 10.1021/acs.jmedchem.1c00270 | Protein cereblon/NPM/ALK | 2 |
| 34176264 | 10.1021/acs.jmedchem.1c00270 | NCI-H3122 | 1 |
| 34176264 | 10.1021/acs.jmedchem.1c00270 | KARPAS-299 | 1 |
| 34176264 | 10.1021/acs.jmedchem.1c00270 | ALK tyrosine kinase receptor | 1 |
| 34176264 | 10.1021/acs.jmedchem.1c00270 | Signal transducer and activator of transcription 3 | 1 |
Data from ChEMBL 36 via Core Engine