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Compound Detail

CHEMBL3235887

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O=S(=O)(Nc1cc(Sc2nc[nH]n2)c(O)c2ccccc12)c1ccc(Br)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3235887
Phase Preclinical
Structure Type MOL
InChI Key JRDUVAUQGLWQSV-UHFFFAOYSA-N
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

477.4
MW (Da)
4.38
ALogP
6
HBA
3
HBD
108.0
PSA (Ų)
0.37
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H13BrN4O3S2
MW 477.37
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.42

Activity Summary

IC50 9 meas. best 6.04
Kd 1 meas. best 4.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone acetyltransferase RTT109
CHEMBL3414417
 IC50 6.04 5.69 910.0 3
Histone acetyltransferase p300
CHEMBL3784
 IC50 5.96 5.96 1100.0 1
Fascin
CHEMBL4523304
 IC50 5.58 5.58 2620.0 2
Unchecked
CHEMBL612545
 IC50 5.58 5.58 2620.0 1
Histone acetyltransferase GCN5
CHEMBL4669
 IC50 5.28 5.28 5200.0 1
Keap1/Nrf2
CHEMBL3038498
 Kd 4.88 4.88 13100.0 1
4T1
CHEMBL612589
 IC50 4.6 4.6 25000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone acetyltransferase RTT109 IC50 = 910.0 nM 6.04 Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acet... 25634295
Histone acetyltransferase p300 IC50 = 1100.0 nM 5.96 Inhibition of recombinant histone acetyltransferase p300 (unknown origin) using ... 25634295
Histone acetyltransferase RTT109 IC50 = 1700.0 nM 5.77 Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acet... 25634295
Fascin IC50 = 2620.0 nM 5.58 Inhibition of GST-tagged recombinant human fascin 1 expressed in Escherichia col... -
Fascin IC50 = 2620.0 nM 5.58 Chemical Library Screens and Analysis: About 150,000 compounds were screened. Th... -
Unchecked IC50 = 2620.0 nM 5.58 High Throughput Inhibition Assay: A high throughput assay was developed to scree... -
Histone acetyltransferase GCN5 IC50 = 5200.0 nM 5.28 Inhibition of yeast histone acetyltransferase Gcn5-Ada2-Ada3 complex using tetra... 25634295
Histone acetyltransferase RTT109 IC50 = 5500.0 nM 5.26 Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acet... 25634295
Keap1/Nrf2 Kd = 13100.0 nM 4.88 Inhibition of Keap1-Nrf2 (unknown origin) interaction assessed as compound's equ... 24417449
4T1 IC50 = 25000.0 nM 4.6 Antimigratory activity against mouse 4T1 cells assessed as inhibition of cell mi... -

Literature References

PubMed DOI Target Context # Activities
25634295 10.1021/jm5019093 Histone acetyltransferase RTT109 6
25634295 10.1021/jm5019093 No relevant target 4
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