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Compound Detail

CHEMBL5076101

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

Basic Information

ChEMBL ID CHEMBL5076101
Phase Preclinical
Structure Type MOL
InChI Key WAUZCJHXYOESCD-HNNXBMFYSA-N
8
Targets
8
Activities
1
Assay Types
2
PK Parameters
10
Publications
0
Known Names

Molecular Properties

441.6
MW (Da)
3.86
ALogP
7
HBA
4
HBD
93.5
PSA (Ų)
0.36
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H32FN5O2
MW 441.55
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.64

Activity Summary

IC50 8 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 8.6 8.6 2.5 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 8.3 8.3 5.0 1
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 8.3 8.3 5.0 1
JAK1/JAK2/TYK2
CHEMBL3301390
 IC50 7.1 7.1 79.4 1
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 7.0 7.0 100.0 1
JAK3/JAK1
CHEMBL3038491
 IC50 6.9 6.9 125.9 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 6.1 6.1 794.3 1
Aurora kinase B
CHEMBL2185
 IC50 5.0 5.0 10000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 4.283 hr Homo sapiens
T1/2 3.767 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK2 IC50 = 2.512 nM 8.6 Inhibition of GST-tagged recombinant human JAK2 (808 to 1132 residues) expressed... 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
Tyrosine-protein kinase JAK3 IC50 = 5.012 nM 8.3 Inhibition of GST-fused human JAK3 (810 to 1100 residues) expressed in insect ce... 34928601
JAK1/JAK2/TYK2 IC50 = 79.43 nM 7.1 Inhibition of JAK1/JAK2/TYK1 in human lung fibroblast cells assessed as IL-13 in... 34928601
Non-receptor tyrosine-protein kinase TYK2 IC50 = 100.0 nM 7.0 Inhibition of human TYK2 (888 to 1178 residues) expressed in insect cells using ... 34928601
JAK3/JAK1 IC50 = 125.89 nM 6.9 Inhibition of JAK1/JAK3 signalling in human PBMC assessed as inhibition of IL-2 ... 34928601
Vascular endothelial growth factor receptor 2 IC50 = 794.33 nM 6.1 Inhibition of human GST/6His-tagged VEGFR2 using Biotin-aminohexyl-EEEEYFELVAKKK... 34928601
Aurora kinase B IC50 = 10000.0 nM 5.0 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