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Compound Detail

CHEMBL4096821

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N#C[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(-n3ccnn3)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4096821
Phase Preclinical
Structure Type MOL
InChI Key IEDBCDPKOHPADD-WBMJQRKESA-N
5
Targets
7
Activities
1
Assay Types
3
PK Parameters
9
Publications
0
Known Names

Molecular Properties

378.4
MW (Da)
1.41
ALogP
9
HBA
2
HBD
136.7
PSA (Ų)
0.68
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 C18H18N8O2
MW 378.40
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.35

Activity Summary

IC50 7 meas. best 10.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 10.22 8.93 0.1 2
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 9.3 9.3 0.5 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 9.15 7.87 0.7 2
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 6.94 6.94 116.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.88 4.88 13200.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 4.8 mL.min-1.kg-1 Rattus norvegicus
CL 2.5 mL.min-1.kg-1 Homo sapiens
F 3.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK1 IC50 = 0.06 nM 10.22 Inhibition of GST-tagged recombinant human JAK1 catalytic domain expressed in ba... 29156136
Non-receptor tyrosine-protein kinase TYK2 IC50 = 0.5 nM 9.3 Inhibition of N-terminal GST-tagged recombinant human TYK2 catalytic domain expr... 29156136
Tyrosine-protein kinase JAK2 IC50 = 0.7 nM 9.15 Inhibition of GST-tagged recombinant human JAK2 catalytic domain expressed in ba... 29156136
Tyrosine-protein kinase JAK1 IC50 = 23.0 nM 7.64 Inhibition of JAK1 in IL6-stimulated human ME180 cells expressing stably integra... 29156136
Tyrosine-protein kinase JAK3 IC50 = 116.0 nM 6.94 Inhibition of GST-tagged recombinant human JAK3 catalytic domain expressed in ba... 29156136
Tyrosine-protein kinase JAK2 IC50 = 254.0 nM 6.59 Inhibition of JAK2 in EPO-stimulated human TF1 cells expressing stably integrate... 29156136
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 13200.0 nM 4.88 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