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Compound Detail

CHEMBL2440536

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CC(C)(C)OC(=O)N1CCN(C(=S)SCc2cn(Cc3ccccc3Br)nn2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2440536
Phase Preclinical
Structure Type MOL
InChI Key GMESCQZKCAQSRQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

512.5
MW (Da)
4.16
ALogP
7
HBA
0
HBD
63.5
PSA (Ų)
0.57
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H26BrN5O2S2
MW 512.50
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.82

Activity Summary

IC50 1 meas. best 4.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific histone demethylase 1A
CHEMBL6136
 IC50 4.56 4.56 27500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific histone demethylase 1A IC50 = 27500.0 nM 4.56 Inhibition of human recombinant LSD1 (157 to 852 aa) expressed in Escherichia co... 24131029

Literature References

PubMed DOI Target Context # Activities
24131029 10.1021/jm401002r Lysine-specific histone demethylase 1A 1

Data from ChEMBL 36 via Core Engine