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Compound Detail

CHEMBL4061128

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N#Cc1ccc(Nc2nn([C@H]3COCC[C@@H]3C#N)cc2C(N)=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4061128
Phase Preclinical
Structure Type MOL
InChI Key OWCJFUQFNJPKER-DOMZBBRYSA-N
5
Targets
12
Activities
1
Assay Types
16
PK Parameters
12
Publications
0
Known Names

Molecular Properties

336.4
MW (Da)
1.70
ALogP
7
HBA
2
HBD
129.8
PSA (Ų)
0.87
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 C17H16N6O2
MW 336.36
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.13

Activity Summary

IC50 12 meas. best 10.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 10.15 8.868 0.1 5
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 9.15 8.5075 0.7 4
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 8.92 8.92 1.2 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 6.64 6.64 230.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.4 4.4 40000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 6.0 mL.min-1.kg-1 Rattus norvegicus
CL 3.0 mL.min-1.kg-1 Homo sapiens
CL 19.0 mL.min-1.kg-1 Rattus norvegicus
CL 12.0 mL.min-1.kg-1 Canis lupus familiaris
CL 100.0 mL.min-1.kg-1 Rattus norvegicus
CL 6.0 mL.min-1.kg-1 Macaca fascicularis
CL 20.0 mL.min-1.kg-1 Canis lupus familiaris
CL 2.4 mL.min-1.kg-1 Macaca fascicularis
CL 12.0 mL.min-1.kg-1 Macaca fascicularis
CL 67.0 mL.min-1.kg-1 Canis lupus familiaris
F 47.0 % Rattus norvegicus
F 51.0 % Canis lupus familiaris
F 18.0 % Macaca fascicularis
T1/2 2.6 hr Canis lupus familiaris
T1/2 1.4 hr Rattus norvegicus
T1/2 5.6 hr Macaca fascicularis

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK1 IC50 = 0.07 nM 10.15 Biochemical HTRF Assay: The ability of compounds to inhibit the activity of JAK1... -
Tyrosine-protein kinase JAK1 IC50 = 0.15 nM 9.82 Inhibition of GST-tagged recombinant human JAK1 catalytic domain expressed in ba... 29156136
Tyrosine-protein kinase JAK1 IC50 = 0.15 nM 9.82 Biochemical HTRF Enzyme Assay Protocol: The basic assay protocol is as follows: ... -
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 JAK2 IC50 = 1.2 nM 8.92 Inhibition of GST-tagged recombinant human JAK2 catalytic domain expressed in ba... 29156136
Non-receptor tyrosine-protein kinase TYK2 IC50 = 1.2 nM 8.92 Inhibition of N-terminal GST-tagged recombinant human TYK2 catalytic domain expr... 29156136
Tyrosine-protein kinase JAK2 IC50 = 1.24 nM 8.91 Biochemical HTRF Enzyme Assay Protocol: The basic assay protocol is as follows: ... -
Tyrosine-protein kinase JAK1 IC50 = 13.0 nM 7.89 Inhibition of JAK1 in IL6-stimulated human ME180 cells expressing stably integra... 29156136
Tyrosine-protein kinase JAK2 IC50 = 89.0 nM 7.05 Inhibition of JAK2 in EPO-stimulated human TF1 cells expressing stably integrate... 29156136
Tyrosine-protein kinase JAK1 IC50 = 220.0 nM 6.66 Inhibition of JAK1 in human whole blood assessed as decrease in cytokine-stimula... 29156136
Tyrosine-protein kinase JAK3 IC50 = 230.0 nM 6.64 Inhibition of GST-tagged recombinant human JAK3 catalytic domain expressed in ba... 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 Rattus norvegicus 6
29156136 10.1021/acs.jmedchem.7b01135 Canis familiaris 5
29156136 10.1021/acs.jmedchem.7b01135 Cynomolgus monkey 5
29156136 10.1021/acs.jmedchem.7b01135 Unchecked 4
29156136 10.1021/acs.jmedchem.7b01135 Tyrosine-protein kinase JAK1 3
29156136 10.1021/acs.jmedchem.7b01135 Plasma 3
29156136 10.1021/acs.jmedchem.7b01135 Tyrosine-protein kinase JAK2 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

Data from ChEMBL 36 via Core Engine