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Compound Detail

CHEMBL3235890

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O=S(=O)(Nc1cc(Sc2nnnn2-c2ccccc2)c(O)c2ccccc12)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3235890
Phase Preclinical
Structure Type MOL
InChI Key WXOOMOIYDWURQC-UHFFFAOYSA-N
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

475.6
MW (Da)
4.47
ALogP
8
HBA
2
HBD
110.0
PSA (Ų)
0.35
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H17N5O3S2
MW 475.56
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -1.84

Activity Summary

IC50 5 meas. best 5.51
Kd 1 meas. best 4.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone acetyltransferase p300
CHEMBL3784
 IC50 5.51 5.51 3100.0 1
Histone acetyltransferase RTT109
CHEMBL3414417
 IC50 5.41 5.38 3900.0 3
Histone acetyltransferase GCN5
CHEMBL4669
 IC50 5.37 5.37 4300.0 1
Keap1/Nrf2
CHEMBL3038498
 Kd 4.26 4.26 55500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone acetyltransferase p300 IC50 = 3100.0 nM 5.51 Inhibition of recombinant histone acetyltransferase p300 (unknown origin) using ... 25634295
Histone acetyltransferase RTT109 IC50 = 3900.0 nM 5.41 Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acet... 25634295
Histone acetyltransferase RTT109 IC50 = 4300.0 nM 5.37 Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acet... 25634295
Histone acetyltransferase GCN5 IC50 = 4300.0 nM 5.37 Inhibition of yeast histone acetyltransferase Gcn5-Ada2-Ada3 complex using tetra... 25634295
Histone acetyltransferase RTT109 IC50 = 4400.0 nM 5.36 Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acet... 25634295
Keap1/Nrf2 Kd = 55500.0 nM 4.26 Inhibition of Keap1-Nrf2 (unknown origin) interaction assessed as compound's equ... 24417449

Literature References

PubMed DOI Target Context # Activities
25634295 10.1021/jm5019093 No relevant target 6
25634295 10.1021/jm5019093 Histone acetyltransferase RTT109 6
25634295 10.1021/jm5019093 Histone acetyltransferase p300 2
25634295 10.1021/jm5019093 Histone acetyltransferase GCN5 2
24417449 10.1021/jm4017174 Keap1/Nrf2 1

Data from ChEMBL 36 via Core Engine