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Compound Detail

CHEMBL5440964

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Cc1cnc(Nc2ccc(CNC(=O)CCl)cc2)nc1-c1cnn(C(C)C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5440964
Phase Preclinical
Structure Type MOL
InChI Key HKUUMUKNJAIXDM-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names

Molecular Properties

398.9
MW (Da)
3.83
ALogP
6
HBA
2
HBD
84.7
PSA (Ų)
0.59
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23ClN6O
MW 398.90
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.78

Activity Summary

IC50 8 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 8.52 7.675 3.0 2
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 7.48 7.48 33.0 1
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 7.14 7.14 73.0 1
Tyrosine-protein kinase JAK2
CHEMBL1649049
 IC50 7.01 7.01 98.1 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 6.78 6.78 166.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 6.69 6.355 206.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.72 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK2 IC50 = 3.0 nM 8.52 Inhibition of JAK2 (unknown origin) in presence of Mg/ATP mixture by [gamma p33]... 37583815
Non-receptor tyrosine-protein kinase TYK2 IC50 = 33.0 nM 7.48 Inhibition of TYK2 (unknown origin) in presence of Mg/ATP mixture by [gamma p33]... 37583815
Tyrosine-protein kinase JAK1 IC50 = 73.0 nM 7.14 Inhibition of JAK1 (unknown origin) in presence of Mg/ATP mixture by [gamma p33]... 37583815
Tyrosine-protein kinase JAK2 IC50 = 98.1 nM 7.01 Inhibition of JAK2 V617F mutant in mouse BaF3 cells 37583815
Tyrosine-protein kinase JAK2 IC50 = 149.7 nM 6.83 Inhibition of JAK2 V617F mutant in human SET2 cells 37583815
Tyrosine-protein kinase JAK3 IC50 = 166.0 nM 6.78 Inhibition of JAK3 (unknown origin) in presence of Mg/ATP mixture by [gamma p33]... 37583815
Receptor-type tyrosine-protein kinase FLT3 IC50 = 206.0 nM 6.69 Inhibition of FLT3 (unknown origin) in presence of Mg/ATP mixture by [gamma p33]... 37583815
Receptor-type tyrosine-protein kinase FLT3 IC50 = 961.2 nM 6.02 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