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Compound Detail

CHEMBL2031566

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O=C(O)CSc1cc(NS(=O)(=O)c2ccc(C(=O)O)cc2)c2ccccc2c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2031566
Phase Preclinical
Structure Type MOL
InChI Key CIERPRDYPKVDJO-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

433.5
MW (Da)
3.22
ALogP
6
HBA
4
HBD
141.0
PSA (Ų)
0.33
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H15NO7S2
MW 433.46
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.06

Activity Summary

IC50 8 meas. best 6.82
EC50 1 meas. best 6.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone acetyltransferase RTT109
CHEMBL3414417
 IC50 6.82 6.82 150.0 1
Histone acetyltransferase p300
CHEMBL3784
 IC50 6.18 6.18 660.0 1
MDA-MB-468
CHEMBL614335
 EC50 6.14 6.14 730.0 1
Histone acetyltransferase GCN5
CHEMBL4669
 IC50 5.89 5.89 1300.0 1
Signal transducer and activator of transcription 3
CHEMBL4026
 IC50 4.7 4.418 20000.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone acetyltransferase RTT109 IC50 = 150.0 nM 6.82 Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acet... 25634295
Histone acetyltransferase p300 IC50 = 660.0 nM 6.18 Inhibition of recombinant histone acetyltransferase p300 (unknown origin) using ... 25634295
MDA-MB-468 EC50 = 730.0 nM 6.14 Induction of apoptosis in human MDA-MB-468 cells incubated for 24 hrs by ELISA a... 31810784
Histone acetyltransferase GCN5 IC50 = 1300.0 nM 5.89 Inhibition of yeast histone acetyltransferase Gcn5-Ada2-Ada3 complex using tetra... 25634295
Signal transducer and activator of transcription 3 IC50 = 20000.0 nM 4.7 Inhibition of recombinant STAT3 assessed as inhibition of STAT3-phosphododecapep... 22650325
Signal transducer and activator of transcription 3 IC50 = 20000.0 nM 4.7 Inhibition of recombinant STAT3 (unknown origin) incubated for 30 mins by high-t... 31810784
Signal transducer and activator of transcription 3 IC50 = 39000.0 nM 4.41 Inhibition of STAT3 in human HepG2 cells assessed as inhibition of IL-6 induced ... 31810784
Signal transducer and activator of transcription 3 IC50 = 73000.0 nM 4.14 Inhibition of IL6-mediated STAT3 phosphorylation in human HepG2 cells preincubat... 22650325
Signal transducer and activator of transcription 3 IC50 = 73000.0 nM 4.14 Inhibition of STAT3 in human HepG2 cells assessed as inhibition of IL-6 induced ... 31810784

Literature References

PubMed DOI Target Context # Activities
25634295 10.1021/jm5019093 No relevant target 6
25634295 10.1021/jm5019093 Histone acetyltransferase RTT109 6
31810784 10.1016/j.ejmech.2019.111922 Signal transducer and activator of transcription 3 3
22650325 10.1021/jm300207s Signal transducer and activator of transcription 3 2
25634295 10.1021/jm5019093 Histone acetyltransferase p300 2
25634295 10.1021/jm5019093 Histone acetyltransferase GCN5 2
22309208 10.1021/jm201290v HT-29 1
22309208 10.1021/jm201290v DU-145 1
22309208 10.1021/jm201290v Kinesin-like protein KIF11 1
22309208 10.1021/jm201290v Kinesin heavy chain isoform 5A 1
22309208 10.1021/jm201290v Kinesin heavy chain isoform 5C 1
22309208 10.1021/jm201290v HeLa 1
31810784 10.1016/j.ejmech.2019.111922 MDA-MB-468 1

Data from ChEMBL 36 via Core Engine