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Compound Detail

CHEMBL3655086

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CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)CC2COC2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3655086
Phase Preclinical
Structure Type MOL
InChI Key DSNWWEIXZLXIAO-TXEJJXNPSA-N
4
Targets
10
Activities
1
Assay Types
4
PK Parameters
10
Publications
0
Known Names

Molecular Properties

351.4
MW (Da)
0.49
ALogP
6
HBA
2
HBD
100.2
PSA (Ų)
0.79
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H21N5O3S
MW 351.43
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.86

Activity Summary

IC50 10 meas. best 7.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 7.55 7.55 28.0 3
JAK1/TYK2
CHEMBL3301391
 IC50 6.8 6.8 160.0 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 6.03 5.815 933.0 4
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 5.62 5.62 2380.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 8.0 mL.min-1.g-1 Homo sapiens
CL 44.0 mL.min-1.kg-1 Rattus norvegicus
F 48.3 % Rattus norvegicus
T1/2 1.9 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK1 IC50 = 28.0 nM 7.55 Enzyme Assay: Test article and assay controls were added to a 384-well plate. Re... -
Tyrosine-protein kinase JAK1 IC50 = 28.0 nM 7.55 Inhibition of recombinant human JAK1 using 5'FAM-KKSRGDYMTMQID as substrate in p... 29298069
Tyrosine-protein kinase JAK1 IC50 = 28.0 nM 7.55 Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... -
JAK1/TYK2 IC50 = 160.0 nM 6.8 Inhibition of JAK1/TYK2 in human whole blood assessed as reduction in IFNalpha i... 29298069
Tyrosine-protein kinase JAK2 IC50 = 933.0 nM 6.03 Enzyme Assay: Test article and assay controls were added to a 384-well plate. Re... -
Tyrosine-protein kinase JAK2 IC50 = 933.0 nM 6.03 Inhibition of recombinant human JAK2 using FITC-KGGEEEEYFELVKK as substrate in p... 29298069
Tyrosine-protein kinase JAK2 IC50 = 933.0 nM 6.03 Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 2380.0 nM 5.62 Enzyme Assay: Test article and assay controls were added to a 384-well plate. Re... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 2380.0 nM 5.62 Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... -
Tyrosine-protein kinase JAK2 IC50 = 6810.0 nM 5.17 Inhibition of JAK2 in CD34+ human whole blood assessed as reduction in EOP induc... 29298069

Literature References

PubMed DOI Target Context # Activities
29298069 10.1021/acs.jmedchem.7b01598 Rattus norvegicus 4
29298069 10.1021/acs.jmedchem.7b01598 Tyrosine-protein kinase JAK2 2
29298069 10.1021/acs.jmedchem.7b01598 No relevant target 2
29298069 10.1021/acs.jmedchem.7b01598 Tyrosine-protein kinase JAK1 1
29298069 10.1021/acs.jmedchem.7b01598 Unchecked 1
29298069 10.1021/acs.jmedchem.7b01598 JAK1/TYK2 1
29298069 10.1021/acs.jmedchem.7b01598 Liver 1
29298069 10.1021/acs.jmedchem.7b01598 Tyrosine-protein kinase JAK3 1
29298069 10.1021/acs.jmedchem.7b01598 Non-receptor tyrosine-protein kinase TYK2 1
29298069 10.1021/acs.jmedchem.7b01598 MDCKII-LE 1

Data from ChEMBL 36 via Core Engine