Compound Detail
CHEMBL4108880
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccc[nH]2)c1
Basic Information
| ChEMBL ID | CHEMBL4108880 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YFXXKVZWKMJLQV-OAHLLOKOSA-N |
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
432.4
MW (Da)
3.80
ALogP
5
HBA
3
HBD
90.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 8.89 | 8.47 | 1.3 | 6 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 | IC50 | = | 1.3 | nM | 8.89 | Caliper Assay: The assay plates were prepared by addition of 50 nL per well of c... | - |
| Tyrosine-protein kinase ABL1 | IC50 | = | 1.3 | nM | 8.89 | Caliper Assay: The assay plates were prepared by addition of 50 nL per well of c... | - |
| Tyrosine-protein kinase ABL1 | IC50 | = | 1.3 | nM | 8.89 | Caliper Assay: Caliper ABL1 (64-515) Assay: The assay plates were prepared by ad... | - |
| Tyrosine-protein kinase ABL1 | IC50 | = | 9.0 | nM | 8.05 | Radiometric Filter-Binding Assay: The assay was performed by mixing 10 μL of the... | - |
| Tyrosine-protein kinase ABL1 | IC50 | = | 9.0 | nM | 8.05 | Radiometric Filter-Binding Assay: The assay was performed by mixing 10 μL of the... | - |
| Tyrosine-protein kinase ABL1 | IC50 | = | 9.0 | nM | 8.05 | Radiometric Filter-Binding Assay: Radio ABL1 (64-515) Assay: For determination o... | - |
Data from ChEMBL 36 via Core Engine