Compound Detail
CHEMBL5422880
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CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@H]3C[C@H]3F)cnn12
Basic Information
| ChEMBL ID | CHEMBL5422880 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FFJRAFFUQOURPS-HIFRSBDPSA-N |
1
Targets
2
Activities
2
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
452.4
MW (Da)
2.04
ALogP
9
HBA
3
HBD
118.2
PSA (Ų)
0.41
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.17
Kd 1 meas. best 10.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | Kd | 10.14 | 10.14 | 0.1 | 1 |
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | IC50 | 7.17 | 7.17 | 68.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.038 | - | 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 | = | 0.073 | nM | 10.14 | Binding affinity to human wild type TYK2 JH2 domain (G556/D888) expressed in mam... | 37427891 |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 68.0 | nM | 7.17 | 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 | 3 |
| 37427891 | 10.1021/acs.jmedchem.3c00600 | Tyrosine-protein kinase JAK1 | 1 |
| 37427891 | 10.1021/acs.jmedchem.3c00600 | Tyrosine-protein kinase JAK2 | 1 |
| 37427891 | 10.1021/acs.jmedchem.3c00600 | Tyrosine-protein kinase JAK3 | 1 |
| 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