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Compound Detail

CHEMBL5280719

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COCCOc1cc2ncnc(Sc3nnnn3-c3ncc(Br)cn3)c2cc1OCCOC

Basic Information

ChEMBL ID CHEMBL5280719
Phase Preclinical
Structure Type MOL
InChI Key FOVXKFDGPCLMFH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

535.4
MW (Da)
2.36
ALogP
13
HBA
0
HBD
132.1
PSA (Ų)
0.21
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19BrN8O4S
MW 535.38
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.74

Activity Summary

IC50 1 meas. best 5.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific histone demethylase 1A
CHEMBL6136
IC50 5.63 5.63 2330.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific histone demethylase 1A IC50 = 2330.0 nM 5.63 Inhibition of LSD1 (unknown origin) 34915312

Literature References

PubMed DOI Target Context # Activities
34915312 10.1016/j.ejmech.2021.114042 Lysine-specific histone demethylase 1A 1

Data from ChEMBL 36 via Core Engine