Compound Detail
CHEMBL4111085
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COc1ncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cnc2N2CC[C@@H](O)C2)cc1C#N
Basic Information
| ChEMBL ID | CHEMBL4111085 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HXRAEWKSOHKKDD-GOSISDBHSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
515.9
MW (Da)
4.02
ALogP
8
HBA
2
HBD
120.6
PSA (Ų)
0.45
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 9.52 | 9.52 | 0.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 | IC50 | = | 0.3 | nM | 9.52 | Caliper ABL : The assay plates were prepared by addition of 50 nL per well of co... | - |
| Tyrosine-protein kinase ABL1 | IC50 | = | 0.3 | nM | 9.52 | Caliper ABL : The assay plates were prepared by addition of 50 nL per well of co... | - |
Data from ChEMBL 36 via Core Engine