Compound Detail
CHEMBL4114324
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O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccccc2)c1
Basic Information
| ChEMBL ID | CHEMBL4114324 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ATWBZFNCHJUFLK-GOSISDBHSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
443.4
MW (Da)
4.47
ALogP
5
HBA
2
HBD
74.7
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 8.18 | 7.6075 | 6.6 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 | IC50 | = | 6.6 | nM | 8.18 | Cellular Proliferation Assay: Test compounds were resuspended in DMSO at a conce... | - |
| Tyrosine-protein kinase ABL1 | IC50 | = | 7.0 | nM | 8.15 | Radio ABL1 (64-515) Assay: For determination of ABL kinase activity, the radiome... | - |
| Tyrosine-protein kinase ABL1 | IC50 | = | 7.0 | nM | 8.15 | Radio ABL1 (64-515) Assay: For determination of ABL kinase activity, the radiome... | - |
| Tyrosine-protein kinase ABL1 | IC50 | = | 1117.0 | nM | 5.95 | Cellular Proliferation Assay: Test compounds were resuspended in DMSO at a conce... | - |
Data from ChEMBL 36 via Core Engine