Compound Detail
CHEMBL3951459
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)c(F)c1)c1cnc(N2CC[C@H](CO)C2)c(-c2cncnc2)c1
Basic Information
| ChEMBL ID | CHEMBL3951459 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BBLBDMBPJGFPNL-ZDUSSCGKSA-N |
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
477.4
MW (Da)
3.65
ALogP
7
HBA
2
HBD
100.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 8.72 | 8.115 | 1.9 | 6 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 | IC50 | = | 1.9 | nM | 8.72 | Caliper ABL : The assay plates were prepared by addition of 50 nL per well of co... | - |
| Tyrosine-protein kinase ABL1 | IC50 | = | 1.9 | nM | 8.72 | Caliper ABL : The assay plates were prepared by addition of 50 nL per well of co... | - |
| Tyrosine-protein kinase ABL1 | IC50 | = | 4.0 | nM | 8.4 | Radio ABL1 (64-515) Assay: For determination of ABL kinase activity, the radiome... | - |
| Tyrosine-protein kinase ABL1 | IC50 | = | 4.0 | nM | 8.4 | Radio ABL1 (64-515) Assay: For determination of ABL kinase activity, the radiome... | - |
| Tyrosine-protein kinase ABL1 | IC50 | = | 12.9 | nM | 7.89 | Cellular Proliferation Assay: Test compounds were resuspended in DMSO at a conce... | - |
| Tyrosine-protein kinase ABL1 | IC50 | = | 273.0 | nM | 6.56 | Cellular Proliferation Assay: Test compounds were resuspended in DMSO at a conce... | - |
Data from ChEMBL 36 via Core Engine