Compound Detail
CHEMBL4639048
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Cc1[nH]nc2[nH]c(=O)cc([C@H]3CC[C@H](NS(=O)(=O)CC4CCC4)CC3)c12
Basic Information
| ChEMBL ID | CHEMBL4639048 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YMIDWRMBEWRZOO-HDJSIYSDSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
378.5
MW (Da)
2.31
ALogP
4
HBA
3
HBD
107.7
PSA (Ų)
0.74
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 7.4 | 6.45 | 40.0 | 2 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 6.24 | 6.24 | 570.0 | 1 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 | IC50 | = | 40.0 | nM | 7.4 | Inhibition of N-terminal GST-tagged human JAK1 catalytic domain (850 to 1154 res... | 32462873 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 570.0 | nM | 6.24 | Inhibition of N-terminal His-tagged human JAK2 catalytic domain incubated for 20... | 32462873 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of N-terminal His-tagged human JAK3 catalytic domain incubated for 20... | 32462873 |
| Tyrosine-protein kinase JAK1 | IC50 | = | 3200.0 | nM | 5.5 | Inhibition of JAK1 in human STAT6-bla-RA1 cells assessed as reduction in IL4-ind... | 32462873 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32462873 | 10.1021/acs.jmedchem.0c00359 | Tyrosine-protein kinase JAK1 | 2 |
| 32462873 | 10.1021/acs.jmedchem.0c00359 | Tyrosine-protein kinase JAK2 | 2 |
| 32462873 | 10.1021/acs.jmedchem.0c00359 | No relevant target | 2 |
| 32462873 | 10.1021/acs.jmedchem.0c00359 | Tyrosine-protein kinase JAK3 | 1 |
| 32462873 | 10.1021/acs.jmedchem.0c00359 | Non-receptor tyrosine-protein kinase TYK2 | 1 |
Data from ChEMBL 36 via Core Engine