Compound Detail
CHEMBL5171663
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CCc1cc2c(cc1N1CCC(N3CCN(CC(=O)NCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
Basic Information
| ChEMBL ID | CHEMBL5171663 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NEPFHFUEULTHSK-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
866.0
MW (Da)
4.47
ALogP
11
HBA
4
HBD
191.1
PSA (Ų)
0.12
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H3122 CHEMBL4296475 | IC50 | 7.02 | 7.02 | 96.0 | 1 |
| KARPAS-299 CHEMBL2366156 | IC50 | 6.92 | 6.92 | 119.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H3122 | IC50 | = | 96.0 | nM | 7.02 | Antiproliferative activity against ALK-positive human NCI-H3122 cells assessed a... | 34176264 |
| KARPAS-299 | IC50 | = | 119.0 | nM | 6.92 | Antiproliferative activity against ALK-positive human KARPAS-299 cells assessed ... | 34176264 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34176264 | 10.1021/acs.jmedchem.1c00270 | BaF3 | 4 |
| 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 |
Data from ChEMBL 36 via Core Engine