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Compound Detail

CHEMBL4286562

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COCCc1c[nH]c2ncnc(-c3ccc4c(c3)C(NC#N)CCO4)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4286562
Phase Preclinical
Structure Type MOL
InChI Key JNDJNJAZKQTMLK-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names

Molecular Properties

349.4
MW (Da)
2.71
ALogP
6
HBA
2
HBD
95.8
PSA (Ų)
0.54
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 C19H19N5O2
MW 349.39
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.46

Activity Summary

IC50 4 meas. best 7.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 7.31 6.27 49.0 2
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 6.43 5.925 369.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 8.0 hr Homo sapiens
T1/2 1.167 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK3 IC50 = 49.0 nM 7.31 Inhibition of recombinant human GST-tagged JAK3 JH1 domain using KAIETDKEYYTVKD-... 30423248
Tyrosine-protein kinase JAK1 IC50 = 369.0 nM 6.43 Inhibition of recombinant human GST-tagged JAK1 using KAIETDKEYYTVKD-NH2 as subs... 30423248
Tyrosine-protein kinase JAK1 IC50 = 3776.0 nM 5.42 Inhibition of recombinant human GST-tagged JAK1 using KAIETDKEYYTVKD-NH2 as subs... 30423248
Tyrosine-protein kinase JAK3 IC50 = 5828.0 nM 5.23 Inhibition of recombinant human GST-tagged JAK3 JH1 domain using KAIETDKEYYTVKD-... 30423248

Literature References

PubMed DOI Target Context # Activities
30423248 10.1021/acs.jmedchem.8b01308 Tyrosine-protein kinase JAK3 4
30423248 10.1021/acs.jmedchem.8b01308 Tyrosine-protein kinase JAK1 2
30423248 10.1021/acs.jmedchem.8b01308 Tyrosine-protein kinase JAK2 1
30423248 10.1021/acs.jmedchem.8b01308 Non-receptor tyrosine-protein kinase TYK2 1
30423248 10.1021/acs.jmedchem.8b01308 No relevant target 1

Data from ChEMBL 36 via Core Engine