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Compound Detail

CHEMBL3658865

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CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](CS(=O)(=O)[C@@H]2CC[C@@H](C#N)C2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3658865
Phase Preclinical
Structure Type MOL
InChI Key HRRLZKHIEGDCQZ-APIJFGDWSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

373.5
MW (Da)
2.28
ALogP
6
HBA
1
HBD
102.7
PSA (Ų)
0.86
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 C18H23N5O2S
MW 373.48
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.86

Activity Summary

IC50 10 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 8.1 7.6533 8.0 3
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 6.54 6.2467 286.0 3
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 6.17 5.71 682.0 3
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK1 IC50 = 8.0 nM 8.1 Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... -
Tyrosine-protein kinase JAK1 IC50 = 37.0 nM 7.43 Enzyme Assay: Test article and assay controls were added to a 384-well plate. Re... -
Tyrosine-protein kinase JAK1 IC50 = 37.0 nM 7.43 Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... -
Tyrosine-protein kinase JAK2 IC50 = 286.0 nM 6.54 Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 682.0 nM 6.17 Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... -
Tyrosine-protein kinase JAK2 IC50 = 801.0 nM 6.1 Enzyme Assay: Test article and assay controls were added to a 384-well plate. Re... -
Tyrosine-protein kinase JAK2 IC50 = 801.0 nM 6.1 Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 3280.0 nM 5.48 Enzyme Assay: Test article and assay controls were added to a 384-well plate. Re... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 3280.0 nM 5.48 Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... -
Tyrosine-protein kinase JAK3 IC50 = 10000.0 nM 5.0 Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... -

Data from ChEMBL 36 via Core Engine