Compound Detail
CHEMBL5431732
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CNc1cc(Nc2cccn(C3COC3)c2=O)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn12
Basic Information
| ChEMBL ID | CHEMBL5431732 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HWZSHYNQYPFCTD-HOCLYGCPSA-N |
1
Targets
3
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
439.5
MW (Da)
1.15
ALogP
10
HBA
3
HBD
123.8
PSA (Ų)
0.50
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 8.26
IC50 1 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | Kd | 8.26 | 8.26 | 5.5 | 1 |
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.32 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Non-receptor tyrosine-protein kinase TYK2 | Kd | = | 5.5 | nM | 8.26 | TYK2 JH2 Domain Binding Assay: The binding reaction was assembled by combining 1... | - |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 19.0 | nM | 7.72 | Inhibition of TYK2 in human PBMC cells assessed as IL-12 induced phosphorylation... | 37427891 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37427891 | 10.1021/acs.jmedchem.3c00600 | Non-receptor tyrosine-protein kinase TYK2 | 2 |
| 37427891 | 10.1021/acs.jmedchem.3c00600 | No relevant target | 1 |
| 37427891 | 10.1021/acs.jmedchem.3c00600 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine