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Compound Detail

CHEMBL3920789

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NC1CCC(N[C@H]2C[C@]2(F)c2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3920789
Phase Preclinical
Structure Type MOL
InChI Key WGTSRMDFUQLHJX-WUCCLRPBSA-N
3
Targets
11
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

248.3
MW (Da)
2.48
ALogP
2
HBA
2
HBD
38.0
PSA (Ų)
0.86
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H21FN2
MW 248.34
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.25

Activity Summary

IC50 11 meas. best 7.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific histone demethylase 1A
CHEMBL6136
 IC50 7.35 7.35 45.0 3
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 4.81 4.81 15360.0 4
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 4.0 4.0 100000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific histone demethylase 1A IC50 = 45.0 nM 7.35 Biological Assay: The compounds of the invention can be tested for their ability... -
Lysine-specific histone demethylase 1A IC50 = 45.0 nM 7.35 LSD1 Assays : Briefly, a fixed amount of LSD1 was incubated on ice for 15 minute... -
Lysine-specific histone demethylase 1A IC50 = 45.0 nM 7.35 Biological Assays-Inhibition of LSD1: Briefly, a fixed amount of LSD1 was incuba... -
Amine oxidase [flavin-containing] B IC50 = 15360.0 nM 4.81 Fluorescence-Based (Inhibitor)-Screening Assay: In order to monitor MAO enzymati... -
Amine oxidase [flavin-containing] B IC50 = 15360.0 nM 4.81 Fluorescence-Based (Inhibitor)-Screening Assay: In order to monitor MAO enzymati... -
Amine oxidase [flavin-containing] B IC50 = 15360.0 nM 4.81 Monoamine Oxidase Assays : Briefly, a fixed amount of MAO (0.25 μg for MAO-A and... -
Amine oxidase [flavin-containing] B IC50 = 15360.0 nM 4.81 Biological Assays-Inhibition of LSD1: Briefly, a fixed amount of LSD1 was incuba... -
Amine oxidase [flavin-containing] A IC50 = 100000.0 nM 4.0 Fluorescence-Based (Inhibitor)-Screening Assay: In order to monitor MAO enzymati... -
Amine oxidase [flavin-containing] A IC50 = 100000.0 nM 4.0 Fluorescence-Based (Inhibitor)-Screening Assay: In order to monitor MAO enzymati... -
Amine oxidase [flavin-containing] A IC50 = 100000.0 nM 4.0 Monoamine Oxidase Assays : Briefly, a fixed amount of MAO (0.25 μg for MAO-A and... -

Data from ChEMBL 36 via Core Engine