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Compound Detail

CHEMBL3593765

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NC(=O)c1cnc2[nH]ccc2c1NC1CCN(Cc2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3593765
Phase Preclinical
Structure Type MOL
InChI Key LORZSTVAEYBLQI-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

349.4
MW (Da)
2.74
ALogP
4
HBA
3
HBD
87.0
PSA (Ų)
0.66
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 C20H23N5O
MW 349.44
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.24

Activity Summary

IC50 7 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 7.64 7.64 23.0 2
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 7.08 7.07 84.0 2
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 7.08 7.08 84.0 2
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 6.96 6.96 110.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK3 IC50 = 23.0 nM 7.64 Inhibition of human JAK3 kinase domain using biotin-Lyn-substrate-2 as substrate... 26071372
Tyrosine-protein kinase JAK3 IC50 = 23.0 nM 7.64 Inhibition of recombinant JAK3 (unknown origin) using GFP-STAT1 as substrate inc... 33428419
Tyrosine-protein kinase JAK2 IC50 = 84.0 nM 7.08 Inhibition of human JAK2 kinase domain using biotin-Lyn-substrate-2 as substrate... 26071372
Tyrosine-protein kinase JAK1 IC50 = 84.0 nM 7.08 Inhibition of human JAK1 kinase domain using biotin-Lyn-substrate-2 as substrate... 26071372
Tyrosine-protein kinase JAK2 IC50 = 84.0 nM 7.08 Inhibition of recombinant JAK2 (unknown origin) using GFP-STAT1 as substrate inc... 33428419
Tyrosine-protein kinase JAK1 IC50 = 88.0 nM 7.06 Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate inc... 33428419
Non-receptor tyrosine-protein kinase TYK2 IC50 = 110.5 nM 6.96 Inhibition of recombinant TYK2 (unknown origin) using GFP-STAT1 as substrate inc... 33428419

Literature References

PubMed DOI Target Context # Activities
33428419 10.1021/acs.jmedchem.0c01026 Unchecked 3
26071372 10.1016/j.bmc.2015.05.034 Liver microsome 1
26071372 10.1016/j.bmc.2015.05.034 Tyrosine-protein kinase JAK2 1
26071372 10.1016/j.bmc.2015.05.034 Tyrosine-protein kinase JAK1 1
26071372 10.1016/j.bmc.2015.05.034 Tyrosine-protein kinase JAK3 1
33428419 10.1021/acs.jmedchem.0c01026 Tyrosine-protein kinase JAK1 1
33428419 10.1021/acs.jmedchem.0c01026 Tyrosine-protein kinase JAK2 1
33428419 10.1021/acs.jmedchem.0c01026 Tyrosine-protein kinase JAK3 1
33428419 10.1021/acs.jmedchem.0c01026 Non-receptor tyrosine-protein kinase TYK2 1

Data from ChEMBL 36 via Core Engine