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Compound Detail

CHEMBL4214864

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O=C(CN[C@@H]1C[C@H]1c1ccc(F)c(F)c1)N/N=C/c1cccs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4214864
Phase Preclinical
Structure Type MOL
InChI Key KTPMOOUQJAWXDP-TUHFMUSMSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

335.4
MW (Da)
2.62
ALogP
4
HBA
2
HBD
53.5
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H15F2N3OS
MW 335.38
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -2.40

Activity Summary

IC50 1 meas. best 6.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific histone demethylase 1A
CHEMBL6136
 IC50 6.56 6.56 273.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific histone demethylase 1A IC50 = 273.83 nM 6.56 Inhibition of LSD1 (unknown origin) 29037950

Literature References

PubMed DOI Target Context # Activities
29037950 10.1016/j.bmcl.2017.10.003 Lysine-specific histone demethylase 1A 1

Data from ChEMBL 36 via Core Engine