Compound Detail
CHEMBL4107033
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COc1ncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cnc2N2CC[C@@H](O)C2)c(OC)n1
Basic Information
| ChEMBL ID | CHEMBL4107033 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NNCOGDOKVDXPRW-OAHLLOKOSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
521.9
MW (Da)
3.55
ALogP
9
HBA
2
HBD
118.9
PSA (Ų)
0.43
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 8.7 | 8.375 | 2.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 | IC50 | = | 2.0 | nM | 8.7 | Caliper ABL : The assay plates were prepared by addition of 50 nL per well of co... | - |
| Tyrosine-protein kinase ABL1 | IC50 | = | 2.0 | nM | 8.7 | Caliper ABL : The assay plates were prepared by addition of 50 nL per well of co... | - |
| Tyrosine-protein kinase ABL1 | IC50 | = | 2.2 | nM | 8.66 | Cellular Proliferation Assay: Test compounds were resuspended in DMSO at a conce... | - |
| Tyrosine-protein kinase ABL1 | IC50 | = | 36.0 | nM | 7.44 | Cellular Proliferation Assay: Test compounds were resuspended in DMSO at a conce... | - |
Data from ChEMBL 36 via Core Engine