Compound Detail
CHEMBL2178806
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Basic Information
| ChEMBL ID | CHEMBL2178806 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YLBXBHSEZZNJPX-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
5
PK Parameters
11
Publications
0
Known Names
Molecular Properties
352.8
MW (Da)
3.13
ALogP
6
HBA
1
HBD
77.1
PSA (Ų)
0.61
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.92
IC50 2 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 CHEMBL2971 | Ki | 7.92 | 7.92 | 11.9 | 2 |
| Tyrosine-protein kinase JAK1 CHEMBL2835 | Ki | 6.96 | 6.96 | 110.0 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.34 | 5.34 | 4600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 13.3 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 36.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 18.0 | mL.min-1.kg-1 | Homo sapiens |
| F | 44.0 | % | Rattus norvegicus |
| T1/2 | 0.36 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 | Ki | = | 11.9 | nM | 7.92 | Inhibition of purified JAK2 incubated for 30 mins | 23061660 |
| Tyrosine-protein kinase JAK2 | Ki | = | 12.0 | nM | 7.92 | Inhibition of recombinant human JAK2 (812 to 1132 residues) expressed in insect ... | 30981576 |
| Tyrosine-protein kinase JAK1 | Ki | = | 110.0 | nM | 6.96 | Inhibition of recombinant human JAK1 (854 to 1154 residues) expressed in insect ... | 30981576 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of JAK2 V617F mutant in human SET2 cells assessed as reduction in STA... | 23061660 |
| Cytochrome P450 3A4 | IC50 | = | 4600.0 | nM | 5.34 | Inhibition of CYP3A4 | 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 | No relevant target | 2 |
| 23061660 | 10.1021/jm3012239 | Liver microsomes | 2 |
| 23061660 | 10.1021/jm3012239 | Tyrosine-protein kinase JAK2 | 2 |
| 23061660 | 10.1021/jm3012239 | Cytochrome P450 3A4 | 1 |
| 30981576 | 10.1016/j.bmcl.2019.04.008 | Tyrosine-protein kinase JAK1 | 1 |
| 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 |
Data from ChEMBL 36 via Core Engine