Compound Detail
CHEMBL4066906
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C[C@@H]1NS(=O)(=O)c2ccc(Nc3nn([C@H]4COCC[C@@H]4C#N)cc3C(N)=O)cc21
Basic Information
| ChEMBL ID | CHEMBL4066906 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BYXNEKGOGSKHAW-RWSFTLGLSA-N |
4
Targets
6
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
416.5
MW (Da)
1.18
ALogP
8
HBA
3
HBD
152.1
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 10.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 10.4 | 9.1 | 0.0 | 2 |
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 8.7 | 7.675 | 2.0 | 2 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 6.5 | 6.5 | 315.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 62.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 62.0 | 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 JAK1 | IC50 | = | 0.04 | nM | 10.4 | Inhibition of GST-tagged recombinant human JAK1 catalytic domain expressed in ba... | 29156136 |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 1.7 | nM | 8.77 | Inhibition of N-terminal GST-tagged recombinant human TYK2 catalytic domain expr... | 29156136 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of GST-tagged recombinant human JAK2 catalytic domain expressed in ba... | 29156136 |
| Tyrosine-protein kinase JAK1 | IC50 | = | 16.0 | nM | 7.8 | Inhibition of JAK1 in IL6-stimulated human ME180 cells expressing stably integra... | 29156136 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 224.0 | nM | 6.65 | Inhibition of JAK2 in EPO-stimulated human TF1 cells expressing stably integrate... | 29156136 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 315.0 | nM | 6.5 | Inhibition of GST-tagged recombinant human JAK3 catalytic domain expressed in ba... | 29156136 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29156136 | 10.1021/acs.jmedchem.7b01135 | Tyrosine-protein kinase JAK1 | 2 |
| 29156136 | 10.1021/acs.jmedchem.7b01135 | Tyrosine-protein kinase JAK2 | 2 |
| 29156136 | 10.1021/acs.jmedchem.7b01135 | Unchecked | 2 |
| 29156136 | 10.1021/acs.jmedchem.7b01135 | ADMET | 2 |
| 29156136 | 10.1021/acs.jmedchem.7b01135 | Tyrosine-protein kinase JAK3 | 1 |
| 29156136 | 10.1021/acs.jmedchem.7b01135 | Non-receptor tyrosine-protein kinase TYK2 | 1 |
| 29156136 | 10.1021/acs.jmedchem.7b01135 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine