Compound Detail
CHEMBL5409666
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Basic Information
| ChEMBL ID | CHEMBL5409666 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VEOVUUQKOGPBHF-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
335.4
MW (Da)
3.07
ALogP
6
HBA
3
HBD
102.2
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| JAK1/TYK2 CHEMBL3301391 | IC50 | 7.51 | 7.51 | 31.0 | 1 |
| JAK3/JAK1 CHEMBL3038491 | IC50 | 7.35 | 6.91 | 45.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 210.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 6.0 | nM | 8.22 | Inhibition of TYK2 (unknown origin) by caliper technology | 36657024 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 8.0 | nM | 8.1 | Inhibition of JAK2 JH1 domain (unknown origin) using Carboxyfluorescein-Ahx-GGEE... | 36657024 |
| Tyrosine-protein kinase JAK1 | IC50 | = | 9.0 | nM | 8.05 | Inhibition of JAK1 JH1 domain (unknown origin) using FITC-Ahx-KKSRGDYMTMQIG-NH2 ... | 36657024 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 11.0 | nM | 7.96 | Inhibition of JAK3 JH1 domain (unknown origin) using Carboxyfluorescein-Ahx-GGEE... | 36657024 |
| JAK1/TYK2 | IC50 | = | 31.0 | nM | 7.51 | Inhibition of JAK1/TYK2 in human M07E cells assessed as reduction of IFN alpha s... | 36657024 |
| JAK3/JAK1 | IC50 | = | 45.0 | nM | 7.35 | Inhibition of JAK1/JAK3 in human M07E cells assessed as reduction of IL-15 stimu... | 36657024 |
| JAK3/JAK1 | IC50 | = | 340.0 | nM | 6.47 | Inhibition of JAK1/JAK3 in human blood assessed as reduction of IL-2 stimulated ... | 36657024 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36657024 | 10.1021/acs.jmedchem.2c01977 | JAK3/JAK1 | 2 |
| 36657024 | 10.1021/acs.jmedchem.2c01977 | Tyrosine-protein kinase JAK1 | 1 |
| 36657024 | 10.1021/acs.jmedchem.2c01977 | Tyrosine-protein kinase JAK2 | 1 |
| 36657024 | 10.1021/acs.jmedchem.2c01977 | Tyrosine-protein kinase JAK3 | 1 |
| 36657024 | 10.1021/acs.jmedchem.2c01977 | Non-receptor tyrosine-protein kinase TYK2 | 1 |
| 36657024 | 10.1021/acs.jmedchem.2c01977 | JAK1/TYK2 | 1 |
| 36657024 | 10.1021/acs.jmedchem.2c01977 | ADMET | 1 |
| 36657024 | 10.1021/acs.jmedchem.2c01977 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine