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Compound Detail

CHEMBL5094089

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CCc1cc(O)c(F)cc1-c1cc(N[C@@H](C)CO)c2nc(NCCOCCN(C)C)ncc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5094089
Phase Preclinical
Structure Type MOL
InChI Key XXYVYULKAZLNBS-INIZCTEOSA-N
8
Targets
8
Activities
1
Assay Types
2
PK Parameters
9
Publications
0
Known Names

Molecular Properties

471.6
MW (Da)
3.49
ALogP
8
HBA
4
HBD
102.8
PSA (Ų)
0.30
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H34FN5O3
MW 471.58
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.75

Activity Summary

IC50 8 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 8.7 8.7 2.0 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 8.5 8.5 3.2 1
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 8.3 8.3 5.0 1
JAK1/JAK2/TYK2
CHEMBL3301390
 IC50 7.2 7.2 63.1 1
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 6.9 6.9 125.9 1
JAK3/JAK1
CHEMBL3038491
 IC50 6.6 6.6 251.2 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 6.0 6.0 1000.0 1
Aurora kinase B
CHEMBL2185
 IC50 4.7 4.7 19952.6 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 4.283 hr Homo sapiens
T1/2 4.283 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK2 IC50 = 1.995 nM 8.7 Inhibition of GST-tagged recombinant human JAK2 (808 to 1132 residues) expressed... 34928601
Tyrosine-protein kinase JAK3 IC50 = 3.162 nM 8.5 Inhibition of GST-fused human JAK3 (810 to 1100 residues) expressed in insect ce... 34928601
Tyrosine-protein kinase JAK1 IC50 = 5.012 nM 8.3 Inhibition of GST-fused human JAK1 (854 to 1154 residues) expressed in insect ce... 34928601
JAK1/JAK2/TYK2 IC50 = 63.1 nM 7.2 Inhibition of JAK1/JAK2/TYK1 in human lung fibroblast cells assessed as IL-13 in... 34928601
Non-receptor tyrosine-protein kinase TYK2 IC50 = 125.89 nM 6.9 Inhibition of human TYK2 (888 to 1178 residues) expressed in insect cells using ... 34928601
JAK3/JAK1 IC50 = 251.19 nM 6.6 Inhibition of JAK1/JAK3 signalling in human PBMC assessed as inhibition of IL-2 ... 34928601
Vascular endothelial growth factor receptor 2 IC50 = 1000.0 nM 6.0 Inhibition of human GST/6His-tagged VEGFR2 using Biotin-aminohexyl-EEEEYFELVAKKK... 34928601
Aurora kinase B IC50 = 19952.62 nM 4.7 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 ADMET 2
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 JAK3/JAK1 1
34928601 10.1021/acs.jmedchem.1c01765 JAK1/JAK2/TYK2 1

Data from ChEMBL 36 via Core Engine