Compound Detail
CHEMBL3703025
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
N#C[C@H]1C[C@@H](N2CCC2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc([C@H](O)C(F)(F)F)cc2)n1
Basic Information
| ChEMBL ID | CHEMBL3703025 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MAPWYMPCWPCZDK-XIVBQZFQSA-N |
3
Targets
4
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
462.5
MW (Da)
3.26
ALogP
7
HBA
3
HBD
120.2
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 9.52 | 9.52 | 0.3 | 2 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.5 | 4.5 | 32000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | - | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 | IC50 | = | 0.3 | nM | 9.52 | HTRF Assay: The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3... | - |
| Tyrosine-protein kinase JAK1 | IC50 | = | 0.3 | nM | 9.52 | Inhibition of GST-tagged recombinant human JAK1 catalytic domain expressed in ba... | 29156136 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 11.0 | nM | 7.96 | HTRF Assay: The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3... | - |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 32000.0 | nM | 4.5 | Displacement of [35S]-MK499 from human ERG expressed in HEK293 cell membranes | 29156136 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29156136 | 10.1021/acs.jmedchem.7b01135 | No relevant target | 2 |
| 29156136 | 10.1021/acs.jmedchem.7b01135 | Tyrosine-protein kinase JAK1 | 1 |
| 29156136 | 10.1021/acs.jmedchem.7b01135 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 29156136 | 10.1021/acs.jmedchem.7b01135 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine