Compound Detail
CHEMBL5409953
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Basic Information
| ChEMBL ID | CHEMBL5409953 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VALKBDVUFHAEMQ-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
411.9
MW (Da)
3.43
ALogP
7
HBA
3
HBD
119.2
PSA (Ų)
0.51
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| JAK3/JAK1 CHEMBL3038491 | IC50 | 7.57 | 6.34 | 27.0 | 2 |
| JAK2/JAK1 CHEMBL3038492 | IC50 | 7.43 | 7.43 | 37.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.08333 | hr | Homo sapiens |
| T1/2 | 0.2 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 | IC50 | = | 9.0 | nM | 8.05 | Inhibition of GST-fused JAK1 (866 to 1154 residues)(unknown origin) using FITC-A... | 37906573 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of GST-fused JAK2 (808 to 1132 residues)(unknown origin) using Carbox... | 37906573 |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of GST-fused TYK2 (888 to 1187 residues)(unknown origin) using FITC-A... | 37906573 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 13.0 | nM | 7.89 | Inhibition of GST-fused JAK3 (811 to 1124 residues)(unknown origin) using Carbox... | 37906573 |
| JAK3/JAK1 | IC50 | = | 27.0 | nM | 7.57 | Inhibition of JAK1/3-mediated STAT5 phosphorylation in human M07E cells preincub... | 37906573 |
| JAK2/JAK1 | IC50 | = | 37.0 | nM | 7.43 | Inhibition of JAK1/2-mediated STAT1 phosphorylation in human M07E cells preincub... | 37906573 |
| JAK3/JAK1 | IC50 | = | 7854.0 | nM | 5.11 | Inhibition of JAK1/3-mediated STAT5 phosphorylation in human whole blood incubat... | 37906573 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37906573 | 10.1021/acs.jmedchem.3c01735 | No relevant target | 4 |
| 37906573 | 10.1021/acs.jmedchem.3c01735 | ADMET | 3 |
| 37906573 | 10.1021/acs.jmedchem.3c01735 | JAK3/JAK1 | 2 |
| 37906573 | 10.1021/acs.jmedchem.3c01735 | Tyrosine-protein kinase JAK1 | 1 |
| 37906573 | 10.1021/acs.jmedchem.3c01735 | Tyrosine-protein kinase JAK2 | 1 |
| 37906573 | 10.1021/acs.jmedchem.3c01735 | Tyrosine-protein kinase JAK3 | 1 |
| 37906573 | 10.1021/acs.jmedchem.3c01735 | Non-receptor tyrosine-protein kinase TYK2 | 1 |
| 37906573 | 10.1021/acs.jmedchem.3c01735 | JAK2/JAK1 | 1 |
Data from ChEMBL 36 via Core Engine