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Compound Detail

CHEMBL4104623

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

Basic Information

ChEMBL ID CHEMBL4104623
Phase Preclinical
Structure Type MOL
InChI Key HSPSGYMCTYNNSC-YGRLFVJLSA-N
5
Targets
7
Activities
1
Assay Types
3
PK Parameters
9
Publications
0
Known Names

Molecular Properties

329.3
MW (Da)
1.97
ALogP
6
HBA
2
HBD
106.0
PSA (Ų)
0.89
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 C16H16FN5O2
MW 329.34
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.22

Activity Summary

IC50 7 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 9.52 8.515 0.3 2
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 8.74 8.74 1.8 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 8.7 7.59 2.0 2
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 6.52 6.52 304.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.4 4.4 40000.0 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 40.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK1 IC50 = 0.3 nM 9.52 Inhibition of GST-tagged recombinant human JAK1 catalytic domain expressed in ba... 29156136
Non-receptor tyrosine-protein kinase TYK2 IC50 = 1.8 nM 8.74 Inhibition of N-terminal GST-tagged recombinant human TYK2 catalytic domain expr... 29156136
Tyrosine-protein kinase JAK2 IC50 = 2.0 nM 8.7 Inhibition of GST-tagged recombinant human JAK2 catalytic domain expressed in ba... 29156136
Tyrosine-protein kinase JAK1 IC50 = 31.0 nM 7.51 Inhibition of JAK1 in IL6-stimulated human ME180 cells expressing stably integra... 29156136
Tyrosine-protein kinase JAK3 IC50 = 304.0 nM 6.52 Inhibition of GST-tagged recombinant human JAK3 catalytic domain expressed in ba... 29156136
Tyrosine-protein kinase JAK2 IC50 = 334.0 nM 6.48 Inhibition of JAK2 in EPO-stimulated human TF1 cells expressing stably integrate... 29156136
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 40000.0 nM 4.4 Displacement of [35S]-MK499 from human ERG expressed in HEK293 cell membranes 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