Compound Detail
CHEMBL4110570
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)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cncnc2)c1
Basic Information
| ChEMBL ID | CHEMBL4110570 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SXTRKVXLELDRIE-MRXNPFEDSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
461.9
MW (Da)
3.53
ALogP
7
HBA
2
HBD
100.5
PSA (Ų)
0.54
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 9.3 | 8.595 | 0.5 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.75 | 5.4967 | 1800.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 | IC50 | = | 0.5 | nM | 9.3 | Cellular Proliferation Assay: Test compounds were resuspended in DMSO at a conce... | - |
| Tyrosine-protein kinase ABL1 | IC50 | = | 13.0 | nM | 7.89 | Cellular Proliferation Assay: Test compounds were resuspended in DMSO at a conce... | - |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of human ERG by automated patch clamp assay | 30137981 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 3600.0 | nM | 5.44 | Displacement of [3H]dofetilide from human ERG by high throughput assay | 30137981 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of human ERG by manual patch clamp assay | 30137981 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30137981 | 10.1021/acs.jmedchem.8b01040 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 3 |
| 30137981 | 10.1021/acs.jmedchem.8b01040 | Bcr/Abl fusion protein | 2 |
| 30137981 | 10.1021/acs.jmedchem.8b01040 | No relevant target | 2 |
| 30137981 | 10.1021/acs.jmedchem.8b01040 | Tyrosine-protein kinase ABL1 | 1 |
Data from ChEMBL 36 via Core Engine