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Compound Detail

CHEMBL3682528

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O=C(NNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)c1ccccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3682528
Phase Preclinical
Structure Type MOL
InChI Key ZOCYZPMPWSJZNE-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

423.4
MW (Da)
0.63
ALogP
6
HBA
3
HBD
125.0
PSA (Ų)
0.62
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18FN3O6S
MW 423.42
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -2.01

Activity Summary

IC50 2 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific histone demethylase 1A
CHEMBL6136
 IC50 7.89 7.89 13.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific histone demethylase 1A IC50 = 13.0 nM 7.89 Inhibitor Screening Assay: The primary assay for compound inhibitory activity wa... -
Lysine-specific histone demethylase 1A IC50 = 13.0 nM 7.89 LSD1 Histone Demethylase Assay: The primary assay for compound inhibitory activi... -

Data from ChEMBL 36 via Core Engine