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Compound Detail

CHEMBL3622376

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c1nc(-c2cn(CC3CO3)nn2)c2cc[nH]c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3622376
Phase Preclinical
Structure Type MOL
InChI Key SGBZXUCHKSJHOS-UHFFFAOYSA-N
4
Targets
13
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

242.2
MW (Da)
0.62
ALogP
6
HBA
1
HBD
84.8
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H10N6O
MW 242.24
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -1.18

Activity Summary

IC50 13 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 7.46 7.46 35.0 4
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 5.61 5.61 2451.0 3
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 5.56 5.56 2728.0 3
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 5.25 5.25 5624.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK3 IC50 = 35.0 nM 7.46 Inhibition of JAK3 (unknown origin) after 20 mins by radiometric analysis in pre... 26086931
Tyrosine-protein kinase JAK3 IC50 = 35.0 nM 7.46 Inhibition of JAK3 (unknown origin) 28844493
Tyrosine-protein kinase JAK3 IC50 = 35.0 nM 7.46 Inhibition of human JAK3 using GGEEEEYFELVKKKK substrate preincubated for 20 mis... 31050421
Tyrosine-protein kinase JAK3 IC50 = 35.0 nM 7.46 Inhibition of JAK3 (unknown origin) 30565923
Tyrosine-protein kinase JAK2 IC50 = 2451.0 nM 5.61 Inhibition of JAK2 (unknown origin) after 20 mins by radiometric analysis in pre... 26086931
Tyrosine-protein kinase JAK2 IC50 = 2451.0 nM 5.61 Inhibition of human JAK2 using poly[Glu:Tyr] (4:1) substrate preincubated for 20... 31050421
Tyrosine-protein kinase JAK2 IC50 = 2451.0 nM 5.61 Inhibition of JAK2 (unknown origin) 30565923
Tyrosine-protein kinase JAK1 IC50 = 2728.0 nM 5.56 Inhibition of JAK1 (unknown origin) after 20 mins by radiometric analysis in pre... 26086931
Tyrosine-protein kinase JAK1 IC50 = 2728.0 nM 5.56 Inhibition of human JAK1 using poly[Glu:Tyr] (4:1) substrate preincubated for 20... 31050421
Tyrosine-protein kinase JAK1 IC50 = 2728.0 nM 5.56 Inhibition of JAK1 (unknown origin) 30565923
Non-receptor tyrosine-protein kinase TYK2 IC50 = 5624.0 nM 5.25 Inhibition of TYK2 (unknown origin) after 20 mins by radiometric analysis in pre... 26086931
Non-receptor tyrosine-protein kinase TYK2 IC50 = 5624.0 nM 5.25 Inhibition of human TYK2 using KKSRGDYMTMQIG] substrate preincubated for 20 mis ... 31050421
Non-receptor tyrosine-protein kinase TYK2 IC50 = 5624.0 nM 5.25 Inhibition of TYK2 (unknown origin) 30565923

Literature References

PubMed DOI Target Context # Activities
28844493 10.1016/j.bmcl.2017.07.079 Unchecked 3
26086931 10.1021/acs.jmedchem.5b00229 Tyrosine-protein kinase JAK1 1
26086931 10.1021/acs.jmedchem.5b00229 Tyrosine-protein kinase JAK2 1
26086931 10.1021/acs.jmedchem.5b00229 Non-receptor tyrosine-protein kinase TYK2 1
26086931 10.1021/acs.jmedchem.5b00229 Tyrosine-protein kinase JAK3 1
28844493 10.1016/j.bmcl.2017.07.079 Tyrosine-protein kinase JAK3 1
31050421 10.1021/acs.jmedchem.9b00359 Tyrosine-protein kinase JAK3 1
31050421 10.1021/acs.jmedchem.9b00359 Tyrosine-protein kinase JAK1 1
31050421 10.1021/acs.jmedchem.9b00359 Tyrosine-protein kinase JAK2 1
31050421 10.1021/acs.jmedchem.9b00359 Non-receptor tyrosine-protein kinase TYK2 1
30565923 10.1021/acs.jmedchem.8b01153 Tyrosine-protein kinase JAK1 1
30565923 10.1021/acs.jmedchem.8b01153 Tyrosine-protein kinase JAK2 1
30565923 10.1021/acs.jmedchem.8b01153 Tyrosine-protein kinase JAK3 1
30565923 10.1021/acs.jmedchem.8b01153 Non-receptor tyrosine-protein kinase TYK2 1

Data from ChEMBL 36 via Core Engine