Compound Detail
CHEMBL3901435
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N#Cc1cncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cnc2N2C[C@@H](O)[C@@H](O)C2)c1
Basic Information
| ChEMBL ID | CHEMBL3901435 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OQEWTWZOBPIGHC-BGYRXZFFSA-N |
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
501.9
MW (Da)
2.98
ALogP
8
HBA
3
HBD
131.6
PSA (Ų)
0.44
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 9.4 | 8.82 | 0.4 | 6 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 | IC50 | = | 0.4 | nM | 9.4 | Caliper ABL : The assay plates were prepared by addition of 50 nL per well of co... | - |
| Tyrosine-protein kinase ABL1 | IC50 | = | 0.4 | nM | 9.4 | Caliper ABL : The assay plates were prepared by addition of 50 nL per well of co... | - |
| Tyrosine-protein kinase ABL1 | IC50 | = | 0.5 | nM | 9.3 | Radio ABL1 (64-515) Assay: For determination of ABL kinase activity, the radiome... | - |
| Tyrosine-protein kinase ABL1 | IC50 | = | 0.5 | nM | 9.3 | Radio ABL1 (64-515) Assay: For determination of ABL kinase activity, the radiome... | - |
| Tyrosine-protein kinase ABL1 | IC50 | = | 3.2 | nM | 8.49 | Cellular Proliferation Assay: Test compounds were resuspended in DMSO at a conce... | - |
| Tyrosine-protein kinase ABL1 | IC50 | = | 93.0 | nM | 7.03 | Cellular Proliferation Assay: Test compounds were resuspended in DMSO at a conce... | - |
Data from ChEMBL 36 via Core Engine