Compound Detail
CHEMBL4113008
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CC(=O)NC[C@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2cncnc2)C1
Basic Information
| ChEMBL ID | CHEMBL4113008 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZJRXJJWDBHQODA-MRXNPFEDSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
516.9
MW (Da)
3.92
ALogP
7
HBA
2
HBD
109.3
PSA (Ų)
0.44
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 9.4 | 8.645 | 0.4 | 4 |
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 | = | 13.0 | nM | 7.89 | Radio ABL1 (64-515) Assay: For determination of ABL kinase activity, the radiome... | - |
| Tyrosine-protein kinase ABL1 | IC50 | = | 13.0 | nM | 7.89 | Radio ABL1 (64-515) Assay: For determination of ABL kinase activity, the radiome... | - |
Data from ChEMBL 36 via Core Engine