Compound Detail
CHEMBL5303356
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Cc1ccc(S(=O)(=O)O)cc1.Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1
Basic Information
| ChEMBL ID | CHEMBL5303356 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FAKGOYNHHHOTEN-WTMFEIAXSA-N |
| Parent Compound | CHEMBL4747591 |
| Active Moiety | CHEMBL4747591 |
5
Targets
40
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
389.4
MW (Da)
1.79
ALogP
7
HBA
1
HBD
79.2
PSA (Ų)
0.86
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 40 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 7.77 | 6.9131 | 17.0 | 13 |
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | IC50 | 7.64 | 6.8777 | 23.0 | 13 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 7.52 | 6.7917 | 30.0 | 12 |
| Protein arginine N-methyltransferase 7 CHEMBL3562175 | IC50 | 7.11 | 7.11 | 77.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5444388 | Non-receptor tyrosine-protein kinase TYK2 | 12 |
| - | 10.6019/CHEMBL5444388 | Tyrosine-protein kinase JAK2 | 12 |
| - | 10.6019/CHEMBL5444388 | Tyrosine-protein kinase JAK1 | 12 |
| - | 10.6019/CHEMBL5303304 | Fibroblast | 9 |
| - | 10.6019/CHEMBL5303304 | U2OS | 7 |
| - | 10.6019/CHEMBL5465560 | Platelet-derived growth factor receptor alpha | 3 |
| - | 10.6019/CHEMBL5303304 | HEK-293T | 3 |
| - | 10.6019/CHEMBL5465560 | Aurora kinase A | 2 |
| - | 10.6019/CHEMBL5465560 | Non-receptor tyrosine-protein kinase TNK1 | 2 |
| - | 10.6019/CHEMBL5465560 | Tyrosine-protein kinase JAK1 | 2 |
| - | 10.6019/CHEMBL5465560 | Non-receptor tyrosine-protein kinase TYK2 | 2 |
| - | 10.6019/CHEMBL5465560 | Vascular endothelial growth factor receptor 2 | 2 |
| - | 10.6019/CHEMBL5465560 | Tyrosine-protein kinase JAK2 | 2 |
| - | 10.6019/CHEMBL5308504 | Transcription intermediary factor 1-alpha | 1 |
| - | 10.6019/CHEMBL5308504 | Peregrin | 1 |
| - | 10.6019/CHEMBL5308504 | Tyrosine-protein kinase ABL1 | 1 |
| - | 10.6019/CHEMBL5308504 | Aurora kinase A | 1 |
| - | 10.6019/CHEMBL5446079 | Non-receptor tyrosine-protein kinase TYK2 | 1 |
| - | 10.6019/CHEMBL5665443 | Uracil-DNA glycosylase | 1 |
| - | 10.6019/CHEMBL5308504 | Glycogen synthase kinase-3 beta | 1 |
Data from ChEMBL 36 via Core Engine