Compound Detail
CHEMBL2159141
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Basic Information
| ChEMBL ID | CHEMBL2159141 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XTQACRIFOIASKV-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
6
PK Parameters
12
Publications
0
Known Names
Molecular Properties
255.3
MW (Da)
2.15
ALogP
4
HBA
2
HBD
58.5
PSA (Ų)
0.70
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.0
EC50 1 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 CHEMBL2835 | Ki | 8.0 | 8.0 | 10.0 | 2 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | Ki | 6.7 | 6.7 | 200.0 | 2 |
| Tyrosine-protein kinase JAK1 CHEMBL2835 | EC50 | 6.6 | 6.6 | 250.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 30.64 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 43.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 60.0 | nM | Rattus norvegicus |
| F | 4.0 | % | Rattus norvegicus |
| T1/2 | 8.0 | hr | Rattus norvegicus |
| T1/2 | 8.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 | Ki | = | 10.0 | nM | 8.0 | Inhibition of JAK1 kinase domain using N-terminal 5-carboxyfluorescein-tagged Va... | 22698084 |
| Tyrosine-protein kinase JAK1 | Ki | = | 10.0 | nM | 8.0 | Inhibition of recombinant JAK1 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Ty... | 23659214 |
| Tyrosine-protein kinase JAK2 | Ki | = | 200.0 | nM | 6.7 | Inhibition of JAK2 kinase domain using N-terminal 5-carboxyfluorescein-tagged Va... | 22698084 |
| Tyrosine-protein kinase JAK2 | Ki | = | 200.0 | nM | 6.7 | Inhibition of recombinant JAK2 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Ty... | 23659214 |
| Tyrosine-protein kinase JAK1 | EC50 | = | 250.0 | nM | 6.6 | Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-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 |
| 23659214 | 10.1021/jm4004895 | MDCK | 1 |
| 23659214 | 10.1021/jm4004895 | Unchecked | 1 |
| 23659214 | 10.1021/jm4004895 | Tyrosine-protein kinase JAK2 | 1 |
| 23659214 | 10.1021/jm4004895 | Tyrosine-protein kinase JAK1 | 1 |
Data from ChEMBL 36 via Core Engine