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Compound Detail

CHEMBL5419978

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Cc1cnc(Nc2ccc(CNS(=O)(=O)C3CC3)cc2)nc1-c1cnn(C(C)C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5419978
Phase Preclinical
Structure Type MOL
InChI Key QQXYCADNNJNFHZ-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
7
PK Parameters
7
Publications
0
Known Names

Molecular Properties

426.6
MW (Da)
3.55
ALogP
7
HBA
2
HBD
101.8
PSA (Ų)
0.57
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26N6O2S
MW 426.55
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.77

Activity Summary

IC50 8 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 8.3 7.63 5.0 2
Tyrosine-protein kinase JAK2
CHEMBL1649049
 IC50 7.27 7.27 53.3 1
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 6.75 6.75 178.0 1
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 6.69 6.69 204.0 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 6.58 6.58 265.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 6.53 6.215 297.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 2011.6 ng.hr.mL-1 Rattus norvegicus
CL 355.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 209.35 nM Rattus norvegicus
F 40.5 % Rattus norvegicus
T1/2 2.0 hr Homo sapiens
T1/2 3.5 hr Rattus norvegicus
Tmax 1.6 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK2 IC50 = 5.0 nM 8.3 Inhibition of JAK2 (unknown origin) in presence of Mg/ATP mixture by [gamma p33]... 37583815
Tyrosine-protein kinase JAK2 IC50 = 53.3 nM 7.27 Inhibition of JAK2 V617F mutant in mouse BaF3 cells 37583815
Tyrosine-protein kinase JAK2 IC50 = 108.8 nM 6.96 Inhibition of JAK2 V617F mutant in human SET2 cells 37583815
Tyrosine-protein kinase JAK1 IC50 = 178.0 nM 6.75 Inhibition of JAK1 (unknown origin) in presence of Mg/ATP mixture by [gamma p33]... 37583815
Non-receptor tyrosine-protein kinase TYK2 IC50 = 204.0 nM 6.69 Inhibition of TYK2 (unknown origin) in presence of Mg/ATP mixture by [gamma p33]... 37583815
Tyrosine-protein kinase JAK3 IC50 = 265.0 nM 6.58 Inhibition of JAK3 (unknown origin) in presence of Mg/ATP mixture by [gamma p33]... 37583815
Receptor-type tyrosine-protein kinase FLT3 IC50 = 297.0 nM 6.53 Inhibition of FLT3 (unknown origin) in presence of Mg/ATP mixture by [gamma p33]... 37583815
Receptor-type tyrosine-protein kinase FLT3 IC50 = 1254.1 nM 5.9 Inhibition of FLT3 in human MOLM-13 cells 37583815

Literature References

PubMed DOI Target Context # Activities
37583815 10.1021/acsmedchemlett.3c00251 ADMET 7
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 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