Compound Detail
CHEMBL4537678
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Basic Information
| ChEMBL ID | CHEMBL4537678 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FFYLSLMDLCQSRS-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
3
PK Parameters
9
Publications
0
Known Names
Molecular Properties
380.4
MW (Da)
2.56
ALogP
6
HBA
4
HBD
122.0
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | IC50 | 8.89 | 7.585 | 1.3 | 2 |
| JAK1/TYK2 CHEMBL3301391 | IC50 | 6.5 | 6.5 | 320.0 | 1 |
| JAK2/TYK2 CHEMBL3301392 | IC50 | 6.18 | 6.18 | 660.0 | 1 |
| 3',5'-cyclic-AMP phosphodiesterase 4D CHEMBL288 | IC50 | 4.98 | 4.98 | 10400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 57.06 | ng.hr.mL-1 | Mus musculus |
| Cmax | 36.0 | nM | Mus musculus |
| Fu | 0.263 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 1.3 | nM | 8.89 | Inhibition of fluorescein-labeled kinase tracer binding to His-TVMV-fused TYK2 J... | 31314518 |
| JAK1/TYK2 | IC50 | = | 320.0 | nM | 6.5 | Inhibition of TYK2/JAK1 in IFNalpha-stimulated human Kit225 cells by steady-glo ... | 31314518 |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 530.0 | nM | 6.28 | Inhibition of TYK2 JH2 domain in human whole blood assessed as inhibition of IFN... | 31314518 |
| JAK2/TYK2 | IC50 | = | 660.0 | nM | 6.18 | Inhibition of TYK2/JAK2 in IL23-stimulated human Kit225 cells by steady-glo luci... | 31314518 |
| 3',5'-cyclic-AMP phosphodiesterase 4D | IC50 | = | 10400.0 | nM | 4.98 | Inhibition of [3H]cAMP binding to recombinant human His-Tb fused PDE4D2 (86 to 4... | 31314518 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31314518 | 10.1021/acs.jmedchem.9b00443 | ADMET | 8 |
| 31314518 | 10.1021/acs.jmedchem.9b00443 | Non-receptor tyrosine-protein kinase TYK2 | 3 |
| 31314518 | 10.1021/acs.jmedchem.9b00443 | Tyrosine-protein kinase JAK1 | 1 |
| 31314518 | 10.1021/acs.jmedchem.9b00443 | Tyrosine-protein kinase JAK2 | 1 |
| 31314518 | 10.1021/acs.jmedchem.9b00443 | JAK2/TYK2 | 1 |
| 31314518 | 10.1021/acs.jmedchem.9b00443 | JAK1/TYK2 | 1 |
| 31314518 | 10.1021/acs.jmedchem.9b00443 | JAK3/JAK1 | 1 |
| 31314518 | 10.1021/acs.jmedchem.9b00443 | JAK2/JAK1 | 1 |
| 31314518 | 10.1021/acs.jmedchem.9b00443 | 3',5'-cyclic-AMP phosphodiesterase 4D | 1 |
Data from ChEMBL 36 via Core Engine