Compound Detail
CHEMBL2152300
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Basic Information
| ChEMBL ID | CHEMBL2152300 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XTKGOBBIBUQFHY-LLVKDONJSA-N |
4
Targets
8
Activities
2
Assay Types
2
PK Parameters
15
Publications
0
Known Names
Molecular Properties
308.4
MW (Da)
1.99
ALogP
5
HBA
1
HBD
90.6
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.4
EC50 2 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 CHEMBL2835 | Ki | 9.4 | 9.4 | 0.4 | 2 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | Ki | 8.92 | 8.92 | 1.2 | 2 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | Ki | 8.42 | 8.42 | 3.8 | 1 |
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | Ki | 8.33 | 8.33 | 4.7 | 1 |
| Tyrosine-protein kinase JAK1 CHEMBL2835 | EC50 | 6.75 | 6.75 | 180.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.4 | hr | Homo sapiens |
| T1/2 | 10.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 | Ki | = | 0.4 | nM | 9.4 | Inhibition of JAK1 | 22591402 |
| Tyrosine-protein kinase JAK1 | Ki | = | 0.4 | nM | 9.4 | Inhibition of JAK1 (unknown origin) | 23642482 |
| Tyrosine-protein kinase JAK2 | Ki | = | 1.2 | nM | 8.92 | Inhibition of JAK2 | 22591402 |
| Tyrosine-protein kinase JAK2 | Ki | = | 1.2 | nM | 8.92 | Inhibition of JAK2 (unknown origin) | 23642482 |
| Tyrosine-protein kinase JAK3 | Ki | = | 3.8 | nM | 8.42 | Inhibition of JAK3 | 22591402 |
| Non-receptor tyrosine-protein kinase TYK2 | Ki | = | 4.7 | nM | 8.33 | Inhibition of TYK2 | 22591402 |
| Tyrosine-protein kinase JAK1 | EC50 | = | 180.0 | nM | 6.75 | Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL2-induced STAT... | 22591402 |
| Tyrosine-protein kinase JAK1 | EC50 | = | 180.0 | nM | 6.75 | Inhibition of JAK1-mediated STAT3 phosphorylation in IL6-induced human TF1 cells | 23642482 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22591402 | 10.1021/jm300438j | Rattus norvegicus | 5 |
| 23642482 | 10.1016/j.bmcl.2013.04.018 | Tyrosine-protein kinase JAK1 | 3 |
| 22591402 | 10.1021/jm300438j | Tyrosine-protein kinase JAK1 | 2 |
| 22591402 | 10.1021/jm300438j | Unchecked | 2 |
| 23642482 | 10.1016/j.bmcl.2013.04.018 | No relevant target | 2 |
| 22591402 | 10.1021/jm300438j | Tyrosine-protein kinase JAK2 | 1 |
| 22591402 | 10.1021/jm300438j | Tyrosine-protein kinase JAK3 | 1 |
| 22591402 | 10.1021/jm300438j | Non-receptor tyrosine-protein kinase TYK2 | 1 |
| 22591402 | 10.1021/jm300438j | Liver microsomes | 1 |
| 22591402 | 10.1021/jm300438j | No relevant target | 1 |
| 22591402 | 10.1021/jm300438j | MDCK | 1 |
| 22591402 | 10.1021/jm300438j | Hepatocyte | 1 |
| 23642482 | 10.1016/j.bmcl.2013.04.018 | Unchecked | 1 |
| 23642482 | 10.1016/j.bmcl.2013.04.018 | Tyrosine-protein kinase JAK2 | 1 |
| 23642482 | 10.1016/j.bmcl.2013.04.018 | MDCK | 1 |
Data from ChEMBL 36 via Core Engine