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Compound Detail

CHEMBL3658860

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

Basic Information

ChEMBL ID CHEMBL3658860
Phase Preclinical
Structure Type MOL
InChI Key MWMGOQSAHFDXOV-BETUJISGSA-N
5
Targets
11
Activities
1
Assay Types
4
PK Parameters
11
Publications
0
Known Names

Molecular Properties

336.5
MW (Da)
2.39
ALogP
5
HBA
1
HBD
79.0
PSA (Ų)
0.84
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H24N4O2S
MW 336.46
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.79

Activity Summary

IC50 11 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 8.05 8.05 9.0 3
Cannabinoid receptor 1
CHEMBL218
 IC50 6.92 6.92 120.0 1
JAK1/TYK2
CHEMBL3301391
 IC50 6.81 6.81 155.0 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 6.66 6.3425 220.0 4
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 6.26 6.26 553.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 14.0 mL.min-1.g-1 Homo sapiens
CL 14.6 mL.min-1.kg-1 Rattus norvegicus
F 119.0 % Rattus norvegicus
T1/2 0.92 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK1 IC50 = 9.0 nM 8.05 Enzyme Assay: Test article and assay controls were added to a 384-well plate. Re... -
Tyrosine-protein kinase JAK1 IC50 = 9.0 nM 8.05 Inhibition of recombinant human JAK1 using 5'FAM-KKSRGDYMTMQID as substrate in p... 29298069
Tyrosine-protein kinase JAK1 IC50 = 9.0 nM 8.05 Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... -
Cannabinoid receptor 1 IC50 = 120.0 nM 6.92 Inhibition of recombinant human CB1 receptor expressed in CHO cells 29298069
JAK1/TYK2 IC50 = 155.0 nM 6.81 Inhibition of JAK1/TYK2 in human whole blood assessed as reduction in IFNalpha i... 29298069
Tyrosine-protein kinase JAK2 IC50 = 220.0 nM 6.66 Enzyme Assay: Test article and assay controls were added to a 384-well plate. Re... -
Tyrosine-protein kinase JAK2 IC50 = 220.0 nM 6.66 Inhibition of recombinant human JAK2 using FITC-KGGEEEEYFELVKK as substrate in p... 29298069
Tyrosine-protein kinase JAK2 IC50 = 220.0 nM 6.66 Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 553.0 nM 6.26 Enzyme Assay: Test article and assay controls were added to a 384-well plate. Re... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 553.0 nM 6.26 Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... -
Tyrosine-protein kinase JAK2 IC50 = 4090.0 nM 5.39 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
29298069 10.1021/acs.jmedchem.7b01598 Cannabinoid receptor 1 1

Data from ChEMBL 36 via Core Engine