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Compound Detail

CHEMBL5432626

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C=CC(=O)NCc1ccc(Nc2ncc(C)c(-c3cnn(C(C)C)c3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5432626
Phase Preclinical
Structure Type MOL
InChI Key AAZQIXVGVZXCAD-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names

Molecular Properties

376.5
MW (Da)
3.78
ALogP
6
HBA
2
HBD
84.7
PSA (Ų)
0.61
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24N6O
MW 376.46
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.52

Activity Summary

IC50 8 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 8.1 7.355 8.0 2
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 7.11 7.11 77.0 1
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 6.97 6.97 106.0 1
Tyrosine-protein kinase JAK2
CHEMBL1649049
 IC50 6.89 6.89 129.2 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 6.68 6.68 208.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 6.5 6.125 320.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.792 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK2 IC50 = 8.0 nM 8.1 Inhibition of JAK2 (unknown origin) in presence of Mg/ATP mixture by [gamma p33]... 37583815
Non-receptor tyrosine-protein kinase TYK2 IC50 = 77.0 nM 7.11 Inhibition of TYK2 (unknown origin) in presence of Mg/ATP mixture by [gamma p33]... 37583815
Tyrosine-protein kinase JAK1 IC50 = 106.0 nM 6.97 Inhibition of JAK1 (unknown origin) in presence of Mg/ATP mixture by [gamma p33]... 37583815
Tyrosine-protein kinase JAK2 IC50 = 129.2 nM 6.89 Inhibition of JAK2 V617F mutant in mouse BaF3 cells 37583815
Tyrosine-protein kinase JAK3 IC50 = 208.0 nM 6.68 Inhibition of JAK3 (unknown origin) in presence of Mg/ATP mixture by [gamma p33]... 37583815
Tyrosine-protein kinase JAK2 IC50 = 245.4 nM 6.61 Inhibition of JAK2 V617F mutant in human SET2 cells 37583815
Receptor-type tyrosine-protein kinase FLT3 IC50 = 320.0 nM 6.5 Inhibition of FLT3 (unknown origin) in presence of Mg/ATP mixture by [gamma p33]... 37583815
Receptor-type tyrosine-protein kinase FLT3 IC50 = 1760.2 nM 5.75 Inhibition of FLT3 in human MOLM-13 cells 37583815

Literature References

PubMed DOI Target Context # Activities
37583815 10.1021/acsmedchemlett.3c00251 Tyrosine-protein kinase JAK2 4
37583815 10.1021/acsmedchemlett.3c00251 Unchecked 4
37583815 10.1021/acsmedchemlett.3c00251 Receptor-type tyrosine-protein kinase FLT3 2
37583815 10.1021/acsmedchemlett.3c00251 ADMET 1
37583815 10.1021/acsmedchemlett.3c00251 Tyrosine-protein kinase JAK1 1
37583815 10.1021/acsmedchemlett.3c00251 Tyrosine-protein kinase JAK3 1
37583815 10.1021/acsmedchemlett.3c00251 Non-receptor tyrosine-protein kinase TYK2 1

Data from ChEMBL 36 via Core Engine