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Compound Detail

CHEMBL3290628

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CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3scc(-c4ccccc4)c23)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3290628
Phase Preclinical
Structure Type MOL
InChI Key TUZLYZPPKHVOHU-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

418.5
MW (Da)
4.73
ALogP
7
HBA
1
HBD
75.2
PSA (Ų)
0.49
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H14N4O2S2
MW 418.50
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.39

Activity Summary

IC50 4 meas. best 6.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 6.68 6.68 208.0 2
RAW264.7
CHEMBL612557
 IC50 6.12 6.005 750.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor-type tyrosine-protein kinase FLT3 IC50 = 208.0 nM 6.68 Inhibition of FLT3 kinase (unknown origin) 24813730
Receptor-type tyrosine-protein kinase FLT3 IC50 = 208.0 nM 6.68 Inhibition of human FLT3 using 10 uM ATP 25108079
RAW264.7 IC50 = 750.0 nM 6.12 Antiinflammatory activity against mouse RAW264.7 cells assessed as reduction of ... 24813730
RAW264.7 IC50 = 1290.0 nM 5.89 Antiinflammatory activity against mouse RAW264.7 cells assessed as reduction of ... 24813730

Literature References

PubMed DOI Target Context # Activities
25108079 10.1016/j.ejmech.2014.08.001 NON-PROTEIN TARGET 3
24813730 10.1016/j.bmcl.2014.04.058 Inhibitor of nuclear factor kappa-B kinase subunit beta 3
24813730 10.1016/j.bmcl.2014.04.058 RAW264.7 2
24813730 10.1016/j.bmcl.2014.04.058 Receptor-type tyrosine-protein kinase FLT3 2
24813730 10.1016/j.bmcl.2014.04.058 Mitogen-activated protein kinase 12 1
25108079 10.1016/j.ejmech.2014.08.001 No relevant target 1
24813730 10.1016/j.bmcl.2014.04.058 Tyrosine-protein kinase JAK1 1
24813730 10.1016/j.bmcl.2014.04.058 Inhibitor of nuclear factor kappa-B kinase subunit alpha 1
24813730 10.1016/j.bmcl.2014.04.058 Tyrosine-protein kinase BTK 1
24813730 10.1016/j.bmcl.2014.04.058 Non-receptor tyrosine-protein kinase TYK2 1
24813730 10.1016/j.bmcl.2014.04.058 Mitogen-activated protein kinase 13 1
24813730 10.1016/j.bmcl.2014.04.058 Tyrosine-protein kinase Lyn 1
24813730 10.1016/j.bmcl.2014.04.058 Mitogen-activated protein kinase 11 1
24813730 10.1016/j.bmcl.2014.04.058 Mitogen-activated protein kinase 14 1
24813730 10.1016/j.bmcl.2014.04.058 Rho-associated protein kinase 2 1
24813730 10.1016/j.bmcl.2014.04.058 Unchecked 1
24813730 10.1016/j.bmcl.2014.04.058 Ribosomal protein S6 kinase alpha-5 1
24813730 10.1016/j.bmcl.2014.04.058 Dual specificity mitogen-activated protein kinase kinase 7 1
24813730 10.1016/j.bmcl.2014.04.058 Dual specificity mitogen-activated protein kinase kinase 6 1
24813730 10.1016/j.bmcl.2014.04.058 Dual specificity mitogen-activated protein kinase kinase 4 1

Data from ChEMBL 36 via Core Engine