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Compound Detail

CHEMBL5086526

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CCc1cc(O)c(F)cc1-c1cc(N[C@H]2CCCN(C)C2)c2nc(N)ncc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5086526
Phase Preclinical
Structure Type MOL
InChI Key BTNXVVHACPIWSH-INIZCTEOSA-N
8
Targets
8
Activities
1
Assay Types
2
PK Parameters
10
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 -0.55

Activity Summary

IC50 8 meas. best 9.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 9.8 9.8 0.2 1
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 9.4 9.4 0.4 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 9.0 9.0 1.0 1
JAK1/JAK2/TYK2
CHEMBL3301390
 IC50 8.1 8.1 7.9 1
JAK3/JAK1
CHEMBL3038491
 IC50 7.5 7.5 31.6 1
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 7.3 7.3 50.1 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 6.7 6.7 199.5 1
Aurora kinase B
CHEMBL2185
 IC50 4.8 4.8 15848.9 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.02833 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 JAK3 IC50 = 0.1585 nM 9.8 Inhibition of GST-fused human JAK3 (810 to 1100 residues) expressed in insect ce... 34928601
Tyrosine-protein kinase JAK1 IC50 = 0.3981 nM 9.4 Inhibition of GST-fused human JAK1 (854 to 1154 residues) expressed in insect ce... 34928601
Tyrosine-protein kinase JAK2 IC50 = 1.0 nM 9.0 Inhibition of GST-tagged recombinant human JAK2 (808 to 1132 residues) expressed... 34928601
JAK1/JAK2/TYK2 IC50 = 7.943 nM 8.1 Inhibition of JAK1/JAK2/TYK1 in human lung fibroblast cells assessed as IL-13 in... 34928601
JAK3/JAK1 IC50 = 31.62 nM 7.5 Inhibition of JAK1/JAK3 signalling in human PBMC assessed as inhibition of IL-2 ... 34928601
Non-receptor tyrosine-protein kinase TYK2 IC50 = 50.12 nM 7.3 Inhibition of human TYK2 (888 to 1178 residues) expressed in insect cells using ... 34928601
Vascular endothelial growth factor receptor 2 IC50 = 199.53 nM 6.7 Inhibition of human GST/6His-tagged VEGFR2 using Biotin-aminohexyl-EEEEYFELVAKKK... 34928601
Aurora kinase B IC50 = 15848.93 nM 4.8 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 3
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