Compound Detail
CHEMBL2178254
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Basic Information
| ChEMBL ID | CHEMBL2178254 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TTWJUJRTJUODCG-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
5
PK Parameters
12
Publications
0
Known Names
Molecular Properties
367.8
MW (Da)
2.62
ALogP
7
HBA
2
HBD
103.1
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.52
Ki 1 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 CHEMBL2971 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 7.52 | 7.52 | 30.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 23.1 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 23.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 15.0 | mL.min-1.kg-1 | Homo sapiens |
| F | 7.0 | % | Rattus norvegicus |
| T1/2 | 0.22 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 | Ki | = | 1.0 | nM | 9.0 | Inhibition of purified JAK2 incubated for 30 mins | 23061660 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 30.4 | nM | 7.52 | Inhibition of JAK2 V617F mutant in human SET2 cells assessed as reduction in STA... | 23061660 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23061660 | 10.1021/jm3012239 | Rattus norvegicus | 4 |
| 23061660 | 10.1021/jm3012239 | Unchecked | 3 |
| 23061660 | 10.1021/jm3012239 | MDCK | 2 |
| 23061660 | 10.1021/jm3012239 | Plasma | 2 |
| 23061660 | 10.1021/jm3012239 | Liver microsomes | 2 |
| 23061660 | 10.1021/jm3012239 | Tyrosine-protein kinase JAK2 | 2 |
| 23061660 | 10.1021/jm3012239 | No relevant target | 1 |
| 23061660 | 10.1021/jm3012239 | Cytochrome P450 2D6 | 1 |
| 23061660 | 10.1021/jm3012239 | Cytochrome P450 2C19 | 1 |
| 23061660 | 10.1021/jm3012239 | Cytochrome P450 1A2 | 1 |
| 23061660 | 10.1021/jm3012239 | Cytochrome P450 3A4 | 1 |
| 23061660 | 10.1021/jm3012239 | Cytochrome P450 2C9 | 1 |
Data from ChEMBL 36 via Core Engine