Compound Detail
CHEMBL4746726
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
Basic Information
| ChEMBL ID | CHEMBL4746726 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JOKKEFYHRTWHHC-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
410.3
MW (Da)
2.85
ALogP
7
HBA
3
HBD
125.9
PSA (Ų)
0.41
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 10.28
IC50 1 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 CHEMBL2971 | Ki | 10.28 | 10.28 | 0.1 | 1 |
| Tyrosine-protein kinase JAK1 CHEMBL2835 | Ki | 10.12 | 10.12 | 0.1 | 1 |
| Janus Kinase (JAK) CHEMBL2363062 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 4.4 | mL.min-1.kg-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 | Ki | = | 0.052 | nM | 10.28 | Inhibition of recombinant human JAK2 (812 to 1132 residues) expressed in insect ... | 30981576 |
| Tyrosine-protein kinase JAK1 | Ki | = | 0.075 | nM | 10.12 | Inhibition of recombinant human JAK1 (854 to 1154 residues) expressed in insect ... | 30981576 |
| Janus Kinase (JAK) | IC50 | = | 40.0 | nM | 7.4 | Inhibition of JAK in human BEAS-2B cells assessed as reduction in IL13-induced S... | 30981576 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30981576 | 10.1016/j.bmcl.2019.04.008 | ADMET | 3 |
| 30981576 | 10.1016/j.bmcl.2019.04.008 | Tyrosine-protein kinase JAK1 | 2 |
| 30981576 | 10.1016/j.bmcl.2019.04.008 | Leucine-rich repeat serine/threonine-protein kinase 2 | 2 |
| 30981576 | 10.1016/j.bmcl.2019.04.008 | Janus Kinase (JAK) | 1 |
| 30981576 | 10.1016/j.bmcl.2019.04.008 | Tyrosine-protein kinase JAK2 | 1 |
| 30981576 | 10.1016/j.bmcl.2019.04.008 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine