Compound Detail
CHEMBL4740778
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Basic Information
| ChEMBL ID | CHEMBL4740778 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XHIOCQXKIGYBIL-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
419.8
MW (Da)
3.21
ALogP
7
HBA
3
HBD
123.2
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 10.38
IC50 1 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 CHEMBL2971 | Ki | 10.38 | 10.075 | 0.0 | 2 |
| Tyrosine-protein kinase JAK1 CHEMBL2835 | Ki | 9.72 | 9.515 | 0.2 | 2 |
| Janus Kinase (JAK) CHEMBL2363062 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 11.0 | 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 | = | 0.042 | nM | 10.38 | Inhibition of recombinant human JAK2 (812 to 1132 residues) expressed in insect ... | 30981576 |
| Tyrosine-protein kinase JAK2 | Ki | = | 0.17 | nM | 9.77 | JAK Enzyme Assay: The activity of the isolated recombinant JAK1 and JAK2 kinase ... | - |
| Tyrosine-protein kinase JAK1 | Ki | = | 0.19 | nM | 9.72 | Inhibition of recombinant human JAK1 (854 to 1154 residues) expressed in insect ... | 30981576 |
| Tyrosine-protein kinase JAK1 | Ki | = | 0.49 | nM | 9.31 | JAK Enzyme Assay: The activity of the isolated recombinant JAK1 and JAK2 kinase ... | - |
| Janus Kinase (JAK) | IC50 | = | 4.0 | nM | 8.4 | 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