Compound Detail
CHEMBL2178801
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Basic Information
| ChEMBL ID | CHEMBL2178801 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PBBLZBUJHLNSRL-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
382.8
MW (Da)
3.04
ALogP
7
HBA
1
HBD
86.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.52
IC50 2 meas. best 7.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 CHEMBL2971 | Ki | 9.52 | 9.49 | 0.3 | 2 |
| Tyrosine-protein kinase JAK1 CHEMBL2835 | Ki | 9.24 | 9.24 | 0.6 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 7.65 | 7.65 | 22.4 | 1 |
| Janus Kinase (JAK) CHEMBL2363062 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 25.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 13.0 | mL.min-1.kg-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 | Ki | = | 0.3 | nM | 9.52 | Inhibition of purified JAK2 incubated for 30 mins | 23061660 |
| Tyrosine-protein kinase JAK2 | Ki | = | 0.35 | nM | 9.46 | Inhibition of recombinant human JAK2 (812 to 1132 residues) expressed in insect ... | 30981576 |
| Tyrosine-protein kinase JAK1 | Ki | = | 0.57 | nM | 9.24 | Inhibition of recombinant human JAK1 (854 to 1154 residues) expressed in insect ... | 30981576 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 22.4 | nM | 7.65 | Inhibition of JAK2 in human TF1 cells assessed as reduction in STAT5 phosphoryla... | 23061660 |
| Janus Kinase (JAK) | IC50 | = | 25.0 | nM | 7.6 | Inhibition of JAK in human BEAS-2B cells assessed as reduction in IL13-induced S... | 30981576 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23061660 | 10.1021/jm3012239 | Unchecked | 3 |
| 23061660 | 10.1021/jm3012239 | Tyrosine-protein kinase JAK2 | 2 |
| 23061660 | 10.1021/jm3012239 | Liver microsomes | 2 |
| 23061660 | 10.1021/jm3012239 | No relevant target | 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