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Compound Detail

CHEMBL1910197

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CS(=O)(=O)c1ccc(-c2cncc(-c3cc4ccc(O)cc4[nH]3)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1910197
Phase Preclinical
Structure Type MOL
InChI Key WHNSGFXLCCFUNW-UHFFFAOYSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

364.4
MW (Da)
4.01
ALogP
4
HBA
2
HBD
83.0
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H16N2O3S
MW 364.43
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -0.78

Activity Summary

IC50 10 meas. best 6.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL5508
 IC50 6.46 6.46 350.0 1
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 6.42 6.42 380.0 1
Glycogen synthase kinase 3 beta
CHEMBL1909485
 IC50 5.96 5.96 1100.0 1
HCT-116
CHEMBL394
 IC50 5.7 5.7 2000.0 1
ADMET
CHEMBL612558
 IC50 5.52 5.52 3000.0 1
Huh-7
CHEMBL614039
 IC50 5.52 5.52 3000.0 1
Caco-2
CHEMBL614058
 IC50 5.52 5.52 3000.0 1
PC-3
CHEMBL390
 IC50 5.4 5.4 4000.0 1
MDA-MB-231
CHEMBL400
 IC50 5.3 5.3 5000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.16 5.16 7000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 350.0 nM 6.46 Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli usi... 21944287
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 380.0 nM 6.42 Inhibition of human recombinant CDK5/p25 using histone H1 and [33P-gamma]-ATP af... 21944287
Glycogen synthase kinase 3 beta IC50 = 1100.0 nM 5.96 Inhibition of porcine brain GSK3-beta assessed as incorporation of [gamma-33P]-A... 21944287
HCT-116 IC50 = 2000.0 nM 5.7 Cytotoxicity against human HCT116 cells after 48 hrs by Hoechst-33342 staining-b... 21944287
Huh-7 IC50 = 3000.0 nM 5.52 Cytotoxicity against human HuH7 cells after 48 hrs by Hoechst-33342 staining-bas... 21944287
Caco-2 IC50 = 3000.0 nM 5.52 Cytotoxicity against human Caco2 cells after 48 hrs by Hoechst-33342 staining-ba... 21944287
ADMET IC50 = 3000.0 nM 5.52 Cytotoxicity against human fibroblast cells after 48 hrs by Hoechst-33342 staini... 21944287
PC-3 IC50 = 4000.0 nM 5.4 Cytotoxicity against human PC3 cells after 48 hrs by Hoechst-33342 staining-base... 21944287
MDA-MB-231 IC50 = 5000.0 nM 5.3 Cytotoxicity against human MDA-MB-231 cells after 48 hrs by Hoechst-33342 staini... 21944287
NON-PROTEIN TARGET IC50 = 7000.0 nM 5.16 Cytotoxicity against human NCI60 cells after 48 hrs by Hoechst-33342 staining-ba... 21944287

Literature References

PubMed DOI Target Context # Activities
21944287 10.1016/j.ejmech.2011.08.048 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1
21944287 10.1016/j.ejmech.2011.08.048 Cyclin-dependent kinase 5/CDK5 activator 1 1
21944287 10.1016/j.ejmech.2011.08.048 Glycogen synthase kinase 3 beta 1
21944287 10.1016/j.ejmech.2011.08.048 Huh-7 1
21944287 10.1016/j.ejmech.2011.08.048 Caco-2 1
21944287 10.1016/j.ejmech.2011.08.048 MDA-MB-231 1
21944287 10.1016/j.ejmech.2011.08.048 HCT-116 1
21944287 10.1016/j.ejmech.2011.08.048 PC-3 1
21944287 10.1016/j.ejmech.2011.08.048 NON-PROTEIN TARGET 1
21944287 10.1016/j.ejmech.2011.08.048 ADMET 1

Data from ChEMBL 36 via Core Engine