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Compound Detail

CHEMBL3655080

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

Basic Information

ChEMBL ID CHEMBL3655080
Phase Preclinical
Structure Type MOL
InChI Key YECMYYLLQNTPNI-DTORHVGOSA-N
4
Targets
10
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names

Molecular Properties

363.4
MW (Da)
1.41
ALogP
5
HBA
2
HBD
91.0
PSA (Ų)
0.84
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H16F3N5O2S
MW 363.37
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.23

Activity Summary

IC50 10 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 7.66 7.66 22.0 3
JAK1/TYK2
CHEMBL3301391
 IC50 6.83 6.83 147.0 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 6.42 6.16 381.0 4
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 5.99 5.99 1020.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 10.0 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 = 22.0 nM 7.66 Enzyme Assay: Test article and assay controls were added to a 384-well plate. Re... -
Tyrosine-protein kinase JAK1 IC50 = 22.0 nM 7.66 Inhibition of recombinant human JAK1 using 5'FAM-KKSRGDYMTMQID as substrate in p... 29298069
Tyrosine-protein kinase JAK1 IC50 = 22.0 nM 7.66 Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... -
JAK1/TYK2 IC50 = 147.0 nM 6.83 Inhibition of JAK1/TYK2 in human whole blood assessed as reduction in IFNalpha i... 29298069
Tyrosine-protein kinase JAK2 IC50 = 381.0 nM 6.42 Enzyme Assay: Test article and assay controls were added to a 384-well plate. Re... -
Tyrosine-protein kinase JAK2 IC50 = 381.0 nM 6.42 Inhibition of recombinant human JAK2 using FITC-KGGEEEEYFELVKK as substrate in p... 29298069
Tyrosine-protein kinase JAK2 IC50 = 381.0 nM 6.42 Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 1020.0 nM 5.99 Enzyme Assay: Test article and assay controls were added to a 384-well plate. Re... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 1020.0 nM 5.99 Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... -
Tyrosine-protein kinase JAK2 IC50 = 4120.0 nM 5.38 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