Compound Detail
CHEMBL2159199
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Basic Information
| ChEMBL ID | CHEMBL2159199 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TWKKVDUUNHTMJZ-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
256.3
MW (Da)
2.57
ALogP
4
HBA
1
HBD
55.7
PSA (Ų)
0.73
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.75
EC50 1 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 CHEMBL2835 | Ki | 7.75 | 7.75 | 18.0 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | Ki | 7.18 | 7.18 | 66.0 | 1 |
| Tyrosine-protein kinase JAK1 CHEMBL2835 | EC50 | 6.0 | 6.0 | 990.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 3.3 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 | Ki | = | 18.0 | nM | 7.75 | Inhibition of JAK1 kinase domain using N-terminal 5-carboxyfluorescein-tagged Va... | 22698084 |
| Tyrosine-protein kinase JAK2 | Ki | = | 66.0 | nM | 7.18 | Inhibition of JAK2 kinase domain using N-terminal 5-carboxyfluorescein-tagged Va... | 22698084 |
| Tyrosine-protein kinase JAK1 | EC50 | = | 990.0 | nM | 6.0 | 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 | Unchecked | 2 |
| 22698084 | 10.1021/jm300628c | Tyrosine-protein kinase JAK2 | 2 |
| 22698084 | 10.1021/jm300628c | Tyrosine-protein kinase JAK1 | 2 |
| 22698084 | 10.1021/jm300628c | Hepatocyte | 1 |
| 22698084 | 10.1021/jm300628c | MDCK | 1 |
| 22698084 | 10.1021/jm300628c | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine