Compound Detail
CHEMBL4285555
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N#CN[C@H]1C[C@@H](NS(=O)(=O)c2cccc(C#N)c2)c2ccc(-c3ncnc4[nH]ccc34)cc21
Basic Information
| ChEMBL ID | CHEMBL4285555 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FFUNATYJMMDJPN-LEWJYISDSA-N |
3
Targets
4
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
455.5
MW (Da)
3.03
ALogP
7
HBA
3
HBD
147.3
PSA (Ų)
0.31
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 7.85 | 7.09 | 14.0 | 2 |
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 5.77 | 5.77 | 1715.0 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 5.62 | 5.62 | 2419.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 8.0 | hr | Homo sapiens |
| T1/2 | 0.4 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 | IC50 | = | 14.0 | nM | 7.85 | Inhibition of recombinant human GST-tagged JAK3 JH1 domain using KAIETDKEYYTVKD-... | 30423248 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 468.0 | nM | 6.33 | Inhibition of JAK3 in human PBMC assessed as reduction in IL15-induced STAT5 pho... | 30423248 |
| Tyrosine-protein kinase JAK1 | IC50 | = | 1715.0 | nM | 5.77 | Inhibition of recombinant human GST-tagged JAK1 using KAIETDKEYYTVKD-NH2 as subs... | 30423248 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 2419.0 | nM | 5.62 | Inhibition of recombinant human GST-tagged JAK2 using KAIETDKEYYTVKD-NH2 as subs... | 30423248 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30423248 | 10.1021/acs.jmedchem.8b01308 | Tyrosine-protein kinase JAK3 | 6 |
| 30423248 | 10.1021/acs.jmedchem.8b01308 | Unchecked | 3 |
| 30423248 | 10.1021/acs.jmedchem.8b01308 | Tyrosine-protein kinase JAK1 | 2 |
| 30423248 | 10.1021/acs.jmedchem.8b01308 | Tyrosine-protein kinase JAK2 | 1 |
| 30423248 | 10.1021/acs.jmedchem.8b01308 | Non-receptor tyrosine-protein kinase TYK2 | 1 |
| 30423248 | 10.1021/acs.jmedchem.8b01308 | No relevant target | 1 |
| 30423248 | 10.1021/acs.jmedchem.8b01308 | ADMET | 1 |
| 30423248 | 10.1021/acs.jmedchem.8b01308 | JAK1/TYK2 | 1 |
Data from ChEMBL 36 via Core Engine