Compound Detail
CHEMBL5437552
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[2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(C(C)(C)O)cn2)cc1Nc1nccc(-c2ncc(F)cn2)c1OC
Basic Information
| ChEMBL ID | CHEMBL5437552 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RVSZIUKIBYCERM-HPRDVNIFSA-N |
| Parent Compound | CHEMBL5500183 |
| Active Moiety | CHEMBL5500183 |
3
Targets
4
Activities
1
Assay Types
10
PK Parameters
13
Publications
0
Known Names
Molecular Properties
505.5
MW (Da)
2.95
ALogP
11
HBA
4
HBD
160.0
PSA (Ų)
0.28
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | IC50 | 10.0 | 8.695 | 0.1 | 2 |
| UDP-glucuronosyltransferase 1A1 CHEMBL1287617 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 17288.44 | ng.hr.mL-1 | Mus musculus |
| CL | 8.7 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 15200.0 | nM | Mus musculus |
| F | 94.0 | % | Mus musculus |
| Fu | 0.11 | - | Rattus norvegicus |
| Fu | 0.12 | - | Homo sapiens |
| Fu | 0.07 | - | Mus musculus |
| T1/2 | 2.0 | hr | Homo sapiens |
| T1/2 | 2.0 | hr | Mus musculus |
| T1/2 | 2.0 | 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 | = | 0.1 | nM | 10.0 | Displacement of fluorescein-labeled kinase tracer from His-TVMV-TYK2 JH2 (575 to... | 37315697 |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 41.0 | nM | 7.39 | Inhibition of TYK2 JH2 domain in human whole blood assessed as reduction in IFNa... | 37315697 |
| UDP-glucuronosyltransferase 1A1 | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of UGT1A1 (unknown origin) | 37315697 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of hERG by patch-clamp method | 37315697 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37315697 | 10.1016/j.bmcl.2023.129373 | ADMET | 15 |
| 37315697 | 10.1016/j.bmcl.2023.129373 | Non-receptor tyrosine-protein kinase TYK2 | 2 |
| 37315697 | 10.1016/j.bmcl.2023.129373 | Tyrosine-protein kinase JAK1 | 1 |
| 37315697 | 10.1016/j.bmcl.2023.129373 | Tyrosine-protein kinase JAK3 | 1 |
| 37315697 | 10.1016/j.bmcl.2023.129373 | Nuclear receptor subfamily 1 group I member 2 | 1 |
| 37315697 | 10.1016/j.bmcl.2023.129373 | Phosphodiesterase 4 | 1 |
| 37315697 | 10.1016/j.bmcl.2023.129373 | UDP-glucuronosyltransferase 1A1 | 1 |
| 37315697 | 10.1016/j.bmcl.2023.129373 | Cytochrome P450 1A2 | 1 |
| 37315697 | 10.1016/j.bmcl.2023.129373 | Cytochrome P450 2D6 | 1 |
| 37315697 | 10.1016/j.bmcl.2023.129373 | Cytochrome P450 3A4 | 1 |
| 37315697 | 10.1016/j.bmcl.2023.129373 | Cytochrome P450 2C8 | 1 |
| 37315697 | 10.1016/j.bmcl.2023.129373 | Cytochrome P450 2C19 | 1 |
| 37315697 | 10.1016/j.bmcl.2023.129373 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine