Compound Detail
CHEMBL4106560
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O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(N2C[C@H](CO)[C@@H](O)C2)c(-c2cncs2)c1
Basic Information
| ChEMBL ID | CHEMBL4106560 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CCKMXRXKSDWCNL-KUHUBIRLSA-N |
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
479.5
MW (Da)
3.75
ALogP
7
HBA
3
HBD
94.9
PSA (Ų)
0.50
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 9.22 | 9.09 | 0.6 | 6 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 | IC50 | = | 0.6 | nM | 9.22 | Caliper Assay: The assay plates were prepared by addition of 50 nL per well of c... | - |
| Tyrosine-protein kinase ABL1 | IC50 | = | 0.6 | nM | 9.22 | Caliper Assay: The assay plates were prepared by addition of 50 nL per well of c... | - |
| Tyrosine-protein kinase ABL1 | IC50 | = | 0.6 | nM | 9.22 | Caliper Assay: Caliper ABL1 (64-515) Assay: The assay plates were prepared by ad... | - |
| Tyrosine-protein kinase ABL1 | IC50 | = | 1.1 | nM | 8.96 | Radiometric Filter-Binding Assay: The assay was performed by mixing 10 μL of the... | - |
| Tyrosine-protein kinase ABL1 | IC50 | = | 1.1 | nM | 8.96 | Radiometric Filter-Binding Assay: The assay was performed by mixing 10 μL of the... | - |
| Tyrosine-protein kinase ABL1 | IC50 | = | 1.1 | nM | 8.96 | Radiometric Filter-Binding Assay: Radio ABL1 (64-515) Assay: For determination o... | - |
Data from ChEMBL 36 via Core Engine