Compound Detail
CHEMBL4474454
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CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1c(c3ccc(C#N)cc3n1CCF)C2=O
Basic Information
| ChEMBL ID | CHEMBL4474454 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KZTQPSZPPLPUEZ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
528.7
MW (Da)
5.22
ALogP
6
HBA
0
HBD
61.5
PSA (Ų)
0.45
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H2228 CHEMBL1075536 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H2228 | IC50 | = | 10.0 | nM | 8.0 | Cytotoxicity in human NCI-H2228 cells harboring EML4-fused ALK variant 3 incubat... | 31425908 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31425908 | 10.1016/j.ejmech.2019.111571 | NCI-H2228 | 1 |
| 31425908 | 10.1016/j.ejmech.2019.111571 | NCI-H441 | 1 |
Data from ChEMBL 36 via Core Engine