Compound Detail
CHEMBL5418744
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CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@@H]3CC[C@H]3OC)cnn12
Basic Information
| ChEMBL ID | CHEMBL5418744 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ONNBUGHQPXRHTD-NVXWUHKLSA-N |
3
Targets
4
Activities
2
Assay Types
9
PK Parameters
8
Publications
0
Known Names
Molecular Properties
478.5
MW (Da)
2.11
ALogP
10
HBA
3
HBD
127.5
PSA (Ų)
0.37
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.17
Kd 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | IC50 | 8.17 | 8.17 | 6.8 | 1 |
| Blood CHEMBL613416 | IC50 | 7.37 | 7.37 | 43.0 | 1 |
| Blood CHEMBL613561 | IC50 | 6.43 | 6.43 | 372.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 21.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 20.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 30.0 | % | Rattus norvegicus |
| Fu | 0.22 | - | Homo sapiens |
| Fu | 0.082 | - | Mus musculus |
| Fu | 0.096 | - | Rattus norvegicus |
| Fu | 0.22 | - | Canis lupus familiaris |
| T1/2 | 2.1 | hr | Mus musculus |
| T1/2 | 5.9 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 6.8 | nM | 8.17 | Inhibition of TYK2 in human PBMC cells assessed as IL-12 induced phosphorylation... | 37427891 |
| Blood | IC50 | = | 43.0 | nM | 7.37 | In vivo inhibition of JAK/STAT signaling pathway in human assessed as downregula... | 37427891 |
| Blood | IC50 | = | 372.0 | nM | 6.43 | In vivo inhibition of JAK/STAT signaling pathway in mouse assessed as downregula... | 37427891 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37427891 | 10.1021/acs.jmedchem.3c00600 | ADMET | 12 |
| 37427891 | 10.1021/acs.jmedchem.3c00600 | Non-receptor tyrosine-protein kinase TYK2 | 3 |
| 37427891 | 10.1021/acs.jmedchem.3c00600 | Janus Kinase (JAK) | 2 |
| 37427891 | 10.1021/acs.jmedchem.3c00600 | Blood | 2 |
| 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 |
Data from ChEMBL 36 via Core Engine