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Compound Detail

CHEMBL3655082

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CC(C)CS(=O)(=O)N[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3655082
Phase Preclinical
Structure Type MOL
InChI Key MWVPRKLUXDJOMU-TXEJJXNPSA-N
4
Targets
10
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names

Molecular Properties

337.4
MW (Da)
1.50
ALogP
5
HBA
2
HBD
91.0
PSA (Ų)
0.83
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 C15H23N5O2S
MW 337.45
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.15

Activity Summary

IC50 10 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 7.85 7.85 14.0 3
JAK1/TYK2
CHEMBL3301391
 IC50 6.67 6.67 212.0 1
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 6.32 6.32 479.0 2
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 6.27 5.96 542.0 4

Pharmacokinetic Data

Parameter Value Units Species
CL 18.0 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK1 IC50 = 14.0 nM 7.85 Enzyme Assay: Test article and assay controls were added to a 384-well plate. Re... -
Tyrosine-protein kinase JAK1 IC50 = 14.0 nM 7.85 Inhibition of recombinant human JAK1 using 5'FAM-KKSRGDYMTMQID as substrate in p... 29298069
Tyrosine-protein kinase JAK1 IC50 = 14.0 nM 7.85 Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... -
JAK1/TYK2 IC50 = 212.0 nM 6.67 Inhibition of JAK1/TYK2 in human whole blood assessed as reduction in IFNalpha i... 29298069
Non-receptor tyrosine-protein kinase TYK2 IC50 = 479.0 nM 6.32 Enzyme Assay: Test article and assay controls were added to a 384-well plate. Re... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 479.0 nM 6.32 Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... -
Tyrosine-protein kinase JAK2 IC50 = 542.0 nM 6.27 Enzyme Assay: Test article and assay controls were added to a 384-well plate. Re... -
Tyrosine-protein kinase JAK2 IC50 = 542.0 nM 6.27 Inhibition of recombinant human JAK2 using FITC-KGGEEEEYFELVKK as substrate in p... 29298069
Tyrosine-protein kinase JAK2 IC50 = 542.0 nM 6.27 Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... -
Tyrosine-protein kinase JAK2 IC50 = 9400.0 nM 5.03 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 Tyrosine-protein kinase JAK2 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 No relevant target 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

Data from ChEMBL 36 via Core Engine