Compound Detail
CHEMBL4277193
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1ccc(S(=O)(=O)N[C@@H]2C[C@H](NC#N)c3cc(-c4ncnc5[nH]ccc45)ccc32)cc1
Basic Information
| ChEMBL ID | CHEMBL4277193 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AEBJOZJYLXCLLU-LEWJYISDSA-N |
3
Targets
4
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
460.5
MW (Da)
3.17
ALogP
7
HBA
3
HBD
132.8
PSA (Ų)
0.30
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 7.8 | 6.91 | 16.0 | 2 |
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 5.76 | 5.76 | 1720.0 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 5.59 | 5.59 | 2554.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 8.0 | hr | Homo sapiens |
| T1/2 | 0.5833 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 | IC50 | = | 16.0 | nM | 7.8 | Inhibition of recombinant human GST-tagged JAK3 JH1 domain using KAIETDKEYYTVKD-... | 30423248 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 947.0 | nM | 6.02 | Inhibition of JAK3 in human PBMC assessed as reduction in IL15-induced STAT5 pho... | 30423248 |
| Tyrosine-protein kinase JAK1 | IC50 | = | 1720.0 | nM | 5.76 | Inhibition of recombinant human GST-tagged JAK1 using KAIETDKEYYTVKD-NH2 as subs... | 30423248 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 2554.0 | nM | 5.59 | 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 | 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 |
| 30423248 | 10.1021/acs.jmedchem.8b01308 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine