Compound Detail
CHEMBL4290130
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C[C@](O)(CO)CNc1cc(Nc2cccc(-c3ccc(C(F)(F)F)cc3F)c2)nn2c(C(N)=O)cnc12
Basic Information
| ChEMBL ID | CHEMBL4290130 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FFPOZDPMXNQPOH-HSZRJFAPSA-N |
2
Targets
5
Activities
1
Assay Types
3
PK Parameters
3
Publications
0
Known Names
Molecular Properties
518.5
MW (Da)
3.55
ALogP
8
HBA
5
HBD
137.8
PSA (Ų)
0.23
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | IC50 | 8.1 | 6.4275 | 8.0 | 4 |
| 3',5'-cyclic-AMP phosphodiesterase 4D CHEMBL288 | IC50 | 5.25 | 5.25 | 5600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.01 | - | Homo sapiens |
| Fu | 0.012 | - | Rattus norvegicus |
| Fu | 0.012 | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 8.0 | nM | 8.1 | Displacement of [3H]-(R)-N-(1-(3-(8-methyl-5-(methylamino)-8H-imidazo[4,5-d]thia... | 30108788 |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 750.0 | nM | 6.12 | Inhibition of TYK2 JH2 domain in IFNalpha-stimulated human Kit225 T cells by luc... | 30108788 |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 780.0 | nM | 6.11 | Inhibition of TYK2 JH2 domain in IL23-stimulated human Kit225 T cells by lucifer... | 30108788 |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 4200.0 | nM | 5.38 | Inhibition of TYK2 JH2 domain in human whole blood assessed as decrease in IFNal... | 30108788 |
| 3',5'-cyclic-AMP phosphodiesterase 4D | IC50 | = | 5600.0 | nM | 5.25 | Displacement of [3H]-c-AMP from His-Tb-tagged human PDE4D2 (86 to 413 residues) ... | 30108788 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30108788 | 10.1039/C6MD00560H | ADMET | 6 |
| 30108788 | 10.1039/C6MD00560H | Non-receptor tyrosine-protein kinase TYK2 | 4 |
| 30108788 | 10.1039/C6MD00560H | 3',5'-cyclic-AMP phosphodiesterase 4D | 1 |
Data from ChEMBL 36 via Core Engine