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Compound Detail

CHEMBL4089118

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N#C[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccc([C@H](O)C(F)(F)F)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4089118
Phase Preclinical
Structure Type MOL
InChI Key QPBWRFLJCZNADY-UGFHNGPFSA-N
4
Targets
8
Activities
1
Assay Types
3
PK Parameters
9
Publications
0
Known Names

Molecular Properties

409.4
MW (Da)
2.42
ALogP
7
HBA
3
HBD
126.2
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18F3N5O3
MW 409.37
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.78

Activity Summary

IC50 8 meas. best 10.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 10.3 9.4 0.1 3
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 9.4 9.4 0.4 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 9.33 8.6 0.5 3
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 7.0 7.0 100.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 40.0 mL.min-1.kg-1 Rattus norvegicus
CL 20.0 mL.min-1.kg-1 Homo sapiens
F 9.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK1 IC50 = 0.05 nM 10.3 Inhibition of GST-tagged recombinant human JAK1 catalytic domain expressed in ba... 29156136
Tyrosine-protein kinase JAK1 IC50 = 0.09 nM 10.05 Biochemical HTRF Assay: The ability of compounds to inhibit the activity of JAK1... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 0.4 nM 9.4 Inhibition of N-terminal GST-tagged recombinant human TYK2 catalytic domain expr... 29156136
Tyrosine-protein kinase JAK2 IC50 = 0.47 nM 9.33 Inhibition of GST-tagged recombinant human JAK2 catalytic domain expressed in ba... 29156136
Tyrosine-protein kinase JAK2 IC50 = 0.7 nM 9.15 Biochemical HTRF Assay: The ability of compounds to inhibit the activity of JAK1... -
Tyrosine-protein kinase JAK1 IC50 = 14.0 nM 7.85 Inhibition of JAK1 in IL6-stimulated human ME180 cells expressing stably integra... 29156136
Tyrosine-protein kinase JAK2 IC50 = 48.0 nM 7.32 Inhibition of JAK2 in EPO-stimulated human TF1 cells expressing stably integrate... 29156136
Tyrosine-protein kinase JAK3 IC50 = 100.0 nM 7.0 Inhibition of GST-tagged recombinant human JAK3 catalytic domain expressed in ba... 29156136

Literature References

PubMed DOI Target Context # Activities
29156136 10.1021/acs.jmedchem.7b01135 Tyrosine-protein kinase JAK1 2
29156136 10.1021/acs.jmedchem.7b01135 Tyrosine-protein kinase JAK2 2
29156136 10.1021/acs.jmedchem.7b01135 Unchecked 2
29156136 10.1021/acs.jmedchem.7b01135 ADMET 2
29156136 10.1021/acs.jmedchem.7b01135 Tyrosine-protein kinase JAK3 1
29156136 10.1021/acs.jmedchem.7b01135 Non-receptor tyrosine-protein kinase TYK2 1
29156136 10.1021/acs.jmedchem.7b01135 Voltage-gated inwardly rectifying potassium channel KCNH2 1
29156136 10.1021/acs.jmedchem.7b01135 Rattus norvegicus 1
29156136 10.1021/acs.jmedchem.7b01135 No relevant target 1

Data from ChEMBL 36 via Core Engine