Compound Detail
CHEMBL4277610
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N#CN[C@H]1C[C@@H](NS(=O)(=O)c2cccc(F)c2)c2ccc(-c3ncnc4[nH]ccc34)cc21
Basic Information
| ChEMBL ID | CHEMBL4277610 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MLJSOTTYIVCEQO-VQTJNVASSA-N |
4
Targets
6
Activities
1
Assay Types
2
PK Parameters
20
Publications
0
Known Names
Molecular Properties
448.5
MW (Da)
3.30
ALogP
6
HBA
3
HBD
123.6
PSA (Ų)
0.32
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 7.96 | 6.9733 | 11.0 | 3 |
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 5.57 | 5.57 | 2703.0 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 5.52 | 5.52 | 3012.0 | 1 |
| Cytoplasmic tyrosine-protein kinase BMX CHEMBL3834 | IC50 | 5.47 | 5.47 | 3390.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 8.0 | hr | Homo sapiens |
| T1/2 | 1.333 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 | IC50 | = | 11.0 | nM | 7.96 | Inhibition of recombinant human GST-tagged JAK3 JH1 domain using KAIETDKEYYTVKD-... | 30423248 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 331.0 | nM | 6.48 | Inhibition of JAK3 in human PBMC assessed as reduction in IL15-induced STAT5 pho... | 30423248 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 331.0 | nM | 6.48 | Inhibition of His-tagged human recombinant JAK3 (781 to 1124 residues) expressed... | 37403870 |
| Tyrosine-protein kinase JAK1 | IC50 | = | 2703.0 | nM | 5.57 | Inhibition of recombinant human GST-tagged JAK1 using KAIETDKEYYTVKD-NH2 as subs... | 30423248 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 3012.0 | nM | 5.52 | Inhibition of recombinant human GST-tagged JAK2 using KAIETDKEYYTVKD-NH2 as subs... | 30423248 |
| Cytoplasmic tyrosine-protein kinase BMX | IC50 | = | 3390.0 | nM | 5.47 | Inhibition of BMX (unknown origin) in presence of 1 mM ATP concentration | 30423248 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30423248 | 10.1021/acs.jmedchem.8b01308 | Tyrosine-protein kinase JAK3 | 7 |
| 30423248 | 10.1021/acs.jmedchem.8b01308 | Unchecked | 4 |
| 30423248 | 10.1021/acs.jmedchem.8b01308 | Tyrosine-protein kinase JAK1 | 2 |
| 37403870 | 10.1021/acs.jmedchem.3c00550 | Tyrosine-protein kinase JAK3 | 2 |
| 30423248 | 10.1021/acs.jmedchem.8b01308 | No relevant target | 1 |
| 30423248 | 10.1021/acs.jmedchem.8b01308 | Non-receptor tyrosine-protein kinase TYK2 | 1 |
| 30423248 | 10.1021/acs.jmedchem.8b01308 | ADMET | 1 |
| 30423248 | 10.1021/acs.jmedchem.8b01308 | JAK1/TYK2 | 1 |
| 30423248 | 10.1021/acs.jmedchem.8b01308 | Vascular endothelial growth factor receptor 2 | 1 |
| 30423248 | 10.1021/acs.jmedchem.8b01308 | Cytoplasmic tyrosine-protein kinase BMX | 1 |
| 30423248 | 10.1021/acs.jmedchem.8b01308 | Tyrosine-protein kinase Blk | 1 |
| 30423248 | 10.1021/acs.jmedchem.8b01308 | Tyrosine-protein kinase BTK | 1 |
| 30423248 | 10.1021/acs.jmedchem.8b01308 | Epidermal growth factor receptor | 1 |
| 30423248 | 10.1021/acs.jmedchem.8b01308 | Receptor tyrosine-protein kinase erbB-2 | 1 |
| 30423248 | 10.1021/acs.jmedchem.8b01308 | Receptor tyrosine-protein kinase erbB-4 | 1 |
| 30423248 | 10.1021/acs.jmedchem.8b01308 | Tyrosine-protein kinase ITK/TSK | 1 |
| 30423248 | 10.1021/acs.jmedchem.8b01308 | Dual specificity mitogen-activated protein kinase kinase 7 | 1 |
| 30423248 | 10.1021/acs.jmedchem.8b01308 | Tyrosine-protein kinase Tec | 1 |
| 30423248 | 10.1021/acs.jmedchem.8b01308 | Tyrosine-protein kinase TXK | 1 |
| 30423248 | 10.1021/acs.jmedchem.8b01308 | Tyrosine-protein kinase JAK2 | 1 |
Data from ChEMBL 36 via Core Engine