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Compound Detail

CHEMBL4292612

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

Basic Information

ChEMBL ID CHEMBL4292612
Phase Preclinical
Structure Type MOL
InChI Key UEDWZOQXFUIRAN-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names

Molecular Properties

335.4
MW (Da)
2.49
ALogP
6
HBA
1
HBD
87.1
PSA (Ų)
0.74
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 C18H17N5O2
MW 335.37
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.71

Activity Summary

IC50 4 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 7.77 6.84 17.0 2
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 6.0 5.595 991.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.1 hr Homo sapiens
T1/2 3.167 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK3 IC50 = 17.0 nM 7.77 Inhibition of recombinant human GST-tagged JAK3 JH1 domain using KAIETDKEYYTVKD-... 30423248
Tyrosine-protein kinase JAK1 IC50 = 991.0 nM 6.0 Inhibition of recombinant human GST-tagged JAK1 using KAIETDKEYYTVKD-NH2 as subs... 30423248
Tyrosine-protein kinase JAK3 IC50 = 1226.0 nM 5.91 Inhibition of recombinant human GST-tagged JAK3 JH1 domain using KAIETDKEYYTVKD-... 30423248
Tyrosine-protein kinase JAK1 IC50 = 6501.0 nM 5.19 Inhibition of recombinant human GST-tagged JAK1 using KAIETDKEYYTVKD-NH2 as subs... 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
30423248 10.1021/acs.jmedchem.8b01308 Unchecked 1

Data from ChEMBL 36 via Core Engine