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Compound Detail

CHEMBL1385343

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Cc1ccc(-c2nc(N)s[n+]2-c2ccccc2)cc1.[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1385343
Phase Preclinical
Structure Type MOL
InChI Key HXRUMXXHAIUADW-UHFFFAOYSA-N
Parent Compound CHEMBL1619212
Active Moiety CHEMBL1619212
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

268.4
MW (Da)
2.98
ALogP
3
HBA
1
HBD
42.8
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H14BrN3S
MW 348.27
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -0.66

Activity Summary

IC50 9 meas. best 6.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone acetyltransferase RTT109
CHEMBL3414417
 IC50 6.19 5.5867 640.0 3
Histone acetyltransferase p300
CHEMBL3784
 IC50 5.75 5.75 1800.0 1
Mannose-6-phosphate isomerase
CHEMBL2758
 IC50 5.31 5.31 4909.0 1
Histone acetyltransferase GCN5
CHEMBL4669
 IC50 5.28 5.28 5300.0 1
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase
CHEMBL1741212
 IC50 5.04 4.63 9130.0 2
Glucose-6-phosphate 1-dehydrogenase
CHEMBL5347
 IC50 4.57 4.57 27200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone acetyltransferase RTT109 IC50 = 640.0 nM 6.19 Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acet... 25634295
Histone acetyltransferase p300 IC50 = 1800.0 nM 5.75 Inhibition of recombinant histone acetyltransferase p300 (unknown origin) using ... 25634295
Histone acetyltransferase RTT109 IC50 = 2700.0 nM 5.57 Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acet... 25634295
Mannose-6-phosphate isomerase IC50 = 4909.0 nM 5.31 PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isom... -
Histone acetyltransferase GCN5 IC50 = 5300.0 nM 5.28 Inhibition of yeast histone acetyltransferase Gcn5-Ada2-Ada3 complex using tetra... 25634295
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 9130.0 nM 5.04 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Histone acetyltransferase RTT109 IC50 = 10000.0 nM 5.0 Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acet... 25634295
Glucose-6-phosphate 1-dehydrogenase IC50 = 27200.0 nM 4.57 PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectiv... -
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 60300.0 nM 4.22 PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point ... -

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

Data from ChEMBL 36 via Core Engine