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Compound Detail

CHEMBL5077126

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CCc1cc(O)c(F)cc1-c1cc(NC2CCN(C)CC2)c2nc(N)ncc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5077126
Phase Preclinical
Structure Type MOL
InChI Key USBPOYIQCXNWQH-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
6
PK Parameters
12
Publications
0
Known Names

Molecular Properties

395.5
MW (Da)
3.79
ALogP
6
HBA
3
HBD
87.3
PSA (Ų)
0.62
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26FN5O
MW 395.48
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.58

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 8.5 8.5 3.2 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 8.2 8.2 6.3 1
JAK1/JAK2/TYK2
CHEMBL3301390
 IC50 7.8 7.8 15.8 1
JAK3/JAK1
CHEMBL3038491
 IC50 7.6 7.6 25.1 1
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 6.8 6.8 158.5 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 6.2 6.2 631.0 1
Aurora kinase B
CHEMBL2185
 IC50 5.2 5.2 6309.6 1

Pharmacokinetic Data

Parameter Value Units Species
CL 3.9 mL.min-1.g-1 Mus musculus
CL 1.8 mL.min-1.g-1 Homo sapiens
CL 102.0 mL.min-1.g-1 Mus musculus
CL 34.0 mL.min-1.g-1 Homo sapiens
T1/2 0.02667 hr Homo sapiens
T1/2 1.6 hr Homo sapiens

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 = 3.162 nM 8.5 Inhibition of GST-fused human JAK3 (810 to 1100 residues) expressed in insect ce... 34928601
Tyrosine-protein kinase JAK2 IC50 = 6.31 nM 8.2 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 = 25.12 nM 7.6 Inhibition of JAK1/JAK3 signalling in human PBMC assessed as inhibition of IL-2 ... 34928601
Non-receptor tyrosine-protein kinase TYK2 IC50 = 158.49 nM 6.8 Inhibition of human TYK2 (888 to 1178 residues) expressed in insect cells using ... 34928601
Vascular endothelial growth factor receptor 2 IC50 = 630.96 nM 6.2 Inhibition of human GST/6His-tagged VEGFR2 using Biotin-aminohexyl-EEEEYFELVAKKK... 34928601
Aurora kinase B IC50 = 6309.57 nM 5.2 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 12
34928601 10.1021/acs.jmedchem.1c01765 Aldehyde oxidase 2
34928601 10.1021/acs.jmedchem.1c01765 Aldehyde oxidase 1 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 No relevant target 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