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Compound Detail

CHEMBL4067915

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N#C[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccnc(F)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4067915
Phase Preclinical
Structure Type MOL
InChI Key GGUONJQHHUWSQC-SKDRFNHKSA-N
4
Targets
8
Activities
1
Assay Types
3
PK Parameters
9
Publications
0
Known Names

Molecular Properties

330.3
MW (Da)
1.36
ALogP
7
HBA
2
HBD
118.8
PSA (Ų)
0.82
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H15FN6O2
MW 330.32
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.21

Activity Summary

IC50 8 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 9.7 8.9 0.2 3
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 8.7 7.8767 2.0 3
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 8.52 8.52 3.0 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 6.29 6.29 511.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 5.0 mL.min-1.kg-1 Rattus norvegicus
CL 1.5 mL.min-1.kg-1 Homo sapiens
F 19.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK1 IC50 = 0.2 nM 9.7 Biochemical HTRF Assay: The ability of compounds to inhibit the activity of JAK1... -
Tyrosine-protein kinase JAK1 IC50 = 0.24 nM 9.62 Inhibition of GST-tagged recombinant human JAK1 catalytic domain expressed in ba... 29156136
Tyrosine-protein kinase JAK2 IC50 = 2.0 nM 8.7 Biochemical HTRF Assay: The ability of compounds to inhibit the activity of JAK1... -
Tyrosine-protein kinase JAK2 IC50 = 2.8 nM 8.55 Inhibition of GST-tagged recombinant human JAK2 catalytic domain expressed in ba... 29156136
Non-receptor tyrosine-protein kinase TYK2 IC50 = 3.0 nM 8.52 Inhibition of N-terminal GST-tagged recombinant human TYK2 catalytic domain expr... 29156136
Tyrosine-protein kinase JAK1 IC50 = 42.0 nM 7.38 Inhibition of JAK1 in IL6-stimulated human ME180 cells expressing stably integra... 29156136
Tyrosine-protein kinase JAK2 IC50 = 414.0 nM 6.38 Inhibition of JAK2 in EPO-stimulated human TF1 cells expressing stably integrate... 29156136
Tyrosine-protein kinase JAK3 IC50 = 511.0 nM 6.29 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 No relevant target 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

Data from ChEMBL 36 via Core Engine