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Compound Detail

CHEMBL5822545

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Cc1ccc(S(=O)(=O)C[C@H]2C[C@@H](N(C)c3ncnc4[nH]ccc34)C2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5822545
Phase Preclinical
Structure Type MOL
InChI Key SPBQBLPDYVFLQK-OKILXGFUSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

371.5
MW (Da)
2.35
ALogP
6
HBA
1
HBD
91.8
PSA (Ų)
0.74
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21N5O2S
MW 371.47
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.11

Activity Summary

IC50 8 meas. best 10.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 10.77 10.54 0.0 2
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 9.35 9.17 0.4 2
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 8.62 8.555 2.4 2
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 8.0 8.0 10.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK1 IC50 = 0.017 nM 10.77 Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... -
Tyrosine-protein kinase JAK1 IC50 = 0.049 nM 10.31 Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... -
Tyrosine-protein kinase JAK2 IC50 = 0.446 nM 9.35 Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... -
Tyrosine-protein kinase JAK2 IC50 = 1.02 nM 8.99 Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 2.37 nM 8.62 Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 3.21 nM 8.49 Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... -
Tyrosine-protein kinase JAK3 IC50 = 10.0 nM 8.0 Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... -
Tyrosine-protein kinase JAK3 IC50 = 10.0 nM 8.0 Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... -

Data from ChEMBL 36 via Core Engine