Compound Detail
CHEMBL5405569
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CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@@H]3C[C@@H]3F)cnn12
Basic Information
| ChEMBL ID | CHEMBL5405569 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FFJRAFFUQOURPS-DZGCQCFKSA-N |
3
Targets
4
Activities
2
Assay Types
17
PK Parameters
20
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 3 meas. best 7.66
Kd 1 meas. best 10.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | Kd | 10.17 | 10.17 | 0.1 | 1 |
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Blood CHEMBL613416 | IC50 | 6.48 | 6.48 | 330.0 | 1 |
| Blood CHEMBL613561 | IC50 | 5.58 | 5.58 | 2640.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 6.5 | mL.min-1.kg-1 | Mus musculus |
| CL | 5.7 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 18.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 12.0 | mL.min-1.kg-1 | Macaca fascicularis |
| F | 52.0 | % | Mus musculus |
| F | 59.0 | % | Rattus norvegicus |
| F | 51.0 | % | Canis lupus familiaris |
| F | 97.0 | % | Macaca fascicularis |
| Fu | 0.099 | - | Homo sapiens |
| Fu | 0.01 | - | Mus musculus |
| Fu | 0.031 | - | Rattus norvegicus |
| Fu | 0.13 | - | Canis lupus familiaris |
| Fu | 0.14 | - | Macaca fascicularis |
| T1/2 | 2.2 | hr | Mus musculus |
| T1/2 | 2.7 | hr | Rattus norvegicus |
| T1/2 | 3.0 | hr | Canis lupus familiaris |
| T1/2 | 1.4 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Non-receptor tyrosine-protein kinase TYK2 | Kd | = | 0.068 | nM | 10.17 | Binding affinity to human wild type TYK2 JH2 domain (G556/D888) expressed in mam... | 37427891 |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 22.0 | nM | 7.66 | Inhibition of TYK2 in human PBMC cells assessed as IL-12 induced phosphorylation... | 37427891 |
| Blood | IC50 | = | 330.0 | nM | 6.48 | In vivo inhibition of JAK/STAT signaling pathway in human assessed as downregula... | 37427891 |
| Blood | IC50 | = | 2640.0 | nM | 5.58 | In vivo inhibition of JAK/STAT signaling pathway in mouse assessed as downregula... | 37427891 |
Literature References
Data from ChEMBL 36 via Core Engine