Compound Detail
CHEMBL4566676
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C[C@@H](Oc1cc(-c2cnn(C3CCN(CCF)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
Basic Information
| ChEMBL ID | CHEMBL4566676 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BLSYKOYSZFDNDF-CQSZACIVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
496.4
MW (Da)
5.72
ALogP
6
HBA
1
HBD
69.2
PSA (Ų)
0.42
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H2228 CHEMBL1075536 | IC50 | 5.12 | 5.12 | 7500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H2228 | IC50 | = | 7500.0 | nM | 5.12 | 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 |
Data from ChEMBL 36 via Core Engine