Compound Detail
CHEMBL2159202
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Basic Information
| ChEMBL ID | CHEMBL2159202 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LLIVYAMDALVWBN-ZYHUDNBSSA-N |
2
Targets
4
Activities
2
Assay Types
6
PK Parameters
8
Publications
0
Known Names
Molecular Properties
273.3
MW (Da)
2.09
ALogP
4
HBA
2
HBD
58.5
PSA (Ų)
0.71
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.24
Ki 2 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 CHEMBL2835 | Ki | 8.92 | 8.92 | 1.2 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | Ki | 8.19 | 8.19 | 6.4 | 1 |
| Tyrosine-protein kinase JAK1 CHEMBL2835 | EC50 | 7.24 | 7.24 | 57.0 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | EC50 | 6.08 | 6.08 | 840.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1448.54 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 40.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 4500.0 | nM | Rattus norvegicus |
| F | 172.0 | % | Rattus norvegicus |
| T1/2 | 1.6 | hr | Rattus norvegicus |
| T1/2 | 1.8 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 | Ki | = | 1.2 | nM | 8.92 | Inhibition of JAK1 kinase domain using N-terminal 5-carboxyfluorescein-tagged Va... | 22698084 |
| Tyrosine-protein kinase JAK2 | Ki | = | 6.4 | nM | 8.19 | Inhibition of JAK2 kinase domain using N-terminal 5-carboxyfluorescein-tagged Va... | 22698084 |
| Tyrosine-protein kinase JAK1 | EC50 | = | 57.0 | nM | 7.24 | Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT... | 22698084 |
| Tyrosine-protein kinase JAK2 | EC50 | = | 840.0 | nM | 6.08 | Inhibition of JAK2 in human TF1 cells assessed as inhibition of EPO-induced STAT... | 22698084 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22698084 | 10.1021/jm300628c | Rattus norvegicus | 4 |
| 22698084 | 10.1021/jm300628c | Unchecked | 3 |
| 22698084 | 10.1021/jm300628c | No relevant target | 3 |
| 22698084 | 10.1021/jm300628c | Hepatocyte | 2 |
| 22698084 | 10.1021/jm300628c | MDCK | 2 |
| 22698084 | 10.1021/jm300628c | Tyrosine-protein kinase JAK2 | 2 |
| 22698084 | 10.1021/jm300628c | Tyrosine-protein kinase JAK1 | 2 |
| 22698084 | 10.1021/jm300628c | Plasma | 1 |
Data from ChEMBL 36 via Core Engine