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Compound Detail

CHEMBL259324

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O=C1/C(=C/c2cc(Br)c(O)c(Br)c2)COC/C1=C\c1cc(Br)c(O)c(Br)c1

Basic Information

ChEMBL ID CHEMBL259324
Phase Preclinical
Structure Type MOL
InChI Key JEDNMNJCJIIYJR-NJDSBKIZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

623.9
MW (Da)
6.21
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.39
QED
2
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H12Br4O4
MW 623.92
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.12

Activity Summary

IC50 1 meas. best 4.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RmtA
CHEMBL1075069
IC50 4.54 4.54 29000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RmtA IC50 = 29000.0 nM 4.54 Inhibition of Aspergillus nidulans RmtA 18348515

Literature References

PubMed DOI Target Context # Activities
18348515 10.1021/jm701595q U-937 7
18348515 10.1021/jm701595q Protein arginine N-methyltransferase 1 2
18348515 10.1021/jm701595q RmtA 1
18348515 10.1021/jm701595q Histone-arginine methyltransferase CARM1 1
18348515 10.1021/jm701595q Histone-lysine N-methyltransferase SETD7 1
18348515 10.1021/jm701595q Unchecked 1
18348515 10.1021/jm701595q NAD-dependent protein deacetylase sirtuin-1 1
18348515 10.1021/jm701595q NAD-dependent protein deacetylase sirtuin-2 1

Data from ChEMBL 36 via Core Engine