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Compound Detail

CHEMBL1797643

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NC1CC1c1cccc(F)c1OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1797643
Phase Preclinical
Structure Type MOL
InChI Key UQQFXBLESPXLHL-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

257.3
MW (Da)
3.22
ALogP
2
HBA
1
HBD
35.2
PSA (Ų)
0.91
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 C16H16FNO
MW 257.31
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.38

Activity Summary

Ki 6 meas. best 5.62
IC50 2 meas. best 5.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific histone demethylase 1A
CHEMBL6136
 Ki 5.62 5.62 2400.0 2
Lysine-specific histone demethylase 1A
CHEMBL6136
 IC50 5.09 5.07 8100.0 2
Amine oxidase [flavin-containing] B
CHEMBL2039
 Ki 4.38 4.38 42000.0 2
Amine oxidase [flavin-containing] A
CHEMBL1951
 Ki 4.19 4.19 64000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific histone demethylase 1A Ki = 2400.0 nM 5.62 Inhibition of hexahistidine-tagged human LSD1 (172 to 833 residues) expressed in... 32931269
Lysine-specific histone demethylase 1A Ki = 2400.0 nM 5.62 Inhibition of hexahistidine-tagged LSD1 (unknown origin) (172 to 833 residues) e... 36537915
Lysine-specific histone demethylase 1A IC50 = 8100.0 nM 5.09 Inhibition of hexahistidine-tagged LSD1 (unknown origin) (172 to 833 residues) e... 36537915
Lysine-specific histone demethylase 1A IC50 = 9000.0 nM 5.05 Inhibition of LSD1 21596573
Amine oxidase [flavin-containing] B Ki = 42000.0 nM 4.38 Inhibition of human MAO-B expressed in expressed in baculovirus infected BTI ins... 32931269
Amine oxidase [flavin-containing] B Ki = 42000.0 nM 4.38 Inhibition of human recombinant MAO-B using tyramine as substrate assessed as in... 36537915
Amine oxidase [flavin-containing] A Ki = 64000.0 nM 4.19 Inhibition of human MAO-A expressed in expressed in baculovirus infected BTI ins... 32931269
Amine oxidase [flavin-containing] A Ki = 64000.0 nM 4.19 Inhibition of human recombinant MAO-A using tyramine as substrate assessed as in... 36537915

Literature References

PubMed DOI Target Context # Activities
36537915 10.1021/acs.jmedchem.2c01324 Lysine-specific histone demethylase 1A 3
36537915 10.1021/acs.jmedchem.2c01324 Amine oxidase [flavin-containing] B 2
36537915 10.1021/acs.jmedchem.2c01324 Amine oxidase [flavin-containing] A 2
21596573 10.1016/j.bmc.2011.01.046 Lysine-specific histone demethylase 1A 1
32931269 10.1021/acs.jmedchem.0c00919 Amine oxidase [flavin-containing] B 1
32931269 10.1021/acs.jmedchem.0c00919 Amine oxidase [flavin-containing] A 1
32931269 10.1021/acs.jmedchem.0c00919 Lysine-specific histone demethylase 1A 1

Data from ChEMBL 36 via Core Engine