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Compound Detail

CHEMBL5076068

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CCc1cc(O)c(F)cc1-c1cc(NCCNC)c2nc(N)ncc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5076068
Phase Preclinical
Structure Type MOL
InChI Key XYMDXRUKEZEIRT-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

355.4
MW (Da)
2.92
ALogP
6
HBA
4
HBD
96.1
PSA (Ų)
0.51
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22FN5O
MW 355.42
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.29

Activity Summary

IC50 8 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 8.8 8.8 1.6 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 8.2 8.2 6.3 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 8.1 8.1 7.9 1
JAK1/JAK2/TYK2
CHEMBL3301390
 IC50 7.8 7.8 15.8 1
JAK3/JAK1
CHEMBL3038491
 IC50 7.3 7.3 50.1 1
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 6.4 6.4 398.1 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 5.6 5.6 2511.9 1
Aurora kinase B
CHEMBL2185
 IC50 4.9 4.9 12589.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK1 IC50 = 1.585 nM 8.8 Inhibition of GST-fused human JAK1 (854 to 1154 residues) expressed in insect ce... 34928601
Tyrosine-protein kinase JAK3 IC50 = 6.31 nM 8.2 Inhibition of GST-fused human JAK3 (810 to 1100 residues) expressed in insect ce... 34928601
Tyrosine-protein kinase JAK2 IC50 = 7.943 nM 8.1 Inhibition of GST-tagged recombinant human JAK2 (808 to 1132 residues) expressed... 34928601
JAK1/JAK2/TYK2 IC50 = 15.85 nM 7.8 Inhibition of JAK1/JAK2/TYK1 in human lung fibroblast cells assessed as IL-13 in... 34928601
JAK3/JAK1 IC50 = 50.12 nM 7.3 Inhibition of JAK1/JAK3 signalling in human PBMC assessed as inhibition of IL-2 ... 34928601
Non-receptor tyrosine-protein kinase TYK2 IC50 = 398.11 nM 6.4 Inhibition of human TYK2 (888 to 1178 residues) expressed in insect cells using ... 34928601
Vascular endothelial growth factor receptor 2 IC50 = 2511.89 nM 5.6 Inhibition of human GST/6His-tagged VEGFR2 using Biotin-aminohexyl-EEEEYFELVAKKK... 34928601
Aurora kinase B IC50 = 12589.25 nM 4.9 Inhibition of 6His tagged AURORA B (1 to 344 residue) (unknown origin) using 5FA... 34928601

Literature References

PubMed DOI Target Context # Activities
34928601 10.1021/acs.jmedchem.1c01765 Aurora kinase B 1
34928601 10.1021/acs.jmedchem.1c01765 Tyrosine-protein kinase JAK1 1
34928601 10.1021/acs.jmedchem.1c01765 Tyrosine-protein kinase JAK2 1
34928601 10.1021/acs.jmedchem.1c01765 Tyrosine-protein kinase JAK3 1
34928601 10.1021/acs.jmedchem.1c01765 Non-receptor tyrosine-protein kinase TYK2 1
34928601 10.1021/acs.jmedchem.1c01765 Vascular endothelial growth factor receptor 2 1
34928601 10.1021/acs.jmedchem.1c01765 ADMET 1
34928601 10.1021/acs.jmedchem.1c01765 JAK3/JAK1 1
34928601 10.1021/acs.jmedchem.1c01765 JAK1/JAK2/TYK2 1

Data from ChEMBL 36 via Core Engine