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Compound Detail

CHEMBL3900398

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NC1CCC(N[C@H]2C[C@@H]2c2ccc(-c3cccc(O)c3)s2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3900398
Phase Preclinical
Structure Type MOL
InChI Key SJYSQOJGPMLVJQ-LCSXWQTCSA-N
3
Targets
11
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

328.5
MW (Da)
3.84
ALogP
4
HBA
3
HBD
58.3
PSA (Ų)
0.80
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 C19H24N2OS
MW 328.48
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.41

Activity Summary

IC50 11 meas. best 7.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific histone demethylase 1A
CHEMBL6136
 IC50 7.39 7.39 41.0 3
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 5.69 5.69 2040.0 4
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 4.74 4.74 18180.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific histone demethylase 1A IC50 = 41.0 nM 7.39 Biological Assay: The compounds of the invention can be tested for their ability... -
Lysine-specific histone demethylase 1A IC50 = 41.0 nM 7.39 LSD1 Assays : Briefly, a fixed amount of LSD1 was incubated on ice for 15 minute... -
Lysine-specific histone demethylase 1A IC50 = 41.0 nM 7.39 Biological Assays-Inhibition of LSD1: Briefly, a fixed amount of LSD1 was incuba... -
Amine oxidase [flavin-containing] B IC50 = 2040.0 nM 5.69 Fluorescence-Based (Inhibitor)-Screening Assay: In order to monitor MAO enzymati... -
Amine oxidase [flavin-containing] B IC50 = 2040.0 nM 5.69 Fluorescence-Based (Inhibitor)-Screening Assay: In order to monitor MAO enzymati... -
Amine oxidase [flavin-containing] B IC50 = 2040.0 nM 5.69 Monoamine Oxidase Assays : Briefly, a fixed amount of MAO (0.25 μg for MAO-A and... -
Amine oxidase [flavin-containing] B IC50 = 2040.0 nM 5.69 Biological Assays-Inhibition of LSD1: Briefly, a fixed amount of LSD1 was incuba... -
Amine oxidase [flavin-containing] A IC50 = 18180.0 nM 4.74 Fluorescence-Based (Inhibitor)-Screening Assay: In order to monitor MAO enzymati... -
Amine oxidase [flavin-containing] A IC50 = 18180.0 nM 4.74 Fluorescence-Based (Inhibitor)-Screening Assay: In order to monitor MAO enzymati... -
Amine oxidase [flavin-containing] A IC50 = 18180.0 nM 4.74 Monoamine Oxidase Assays : Briefly, a fixed amount of MAO (0.25 μg for MAO-A and... -
Amine oxidase [flavin-containing] A IC50 = 18180.0 nM 4.74 Biological Assays-Inhibition of LSD1: Briefly, a fixed amount of LSD1 was incuba... -

Data from ChEMBL 36 via Core Engine