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Compound Detail

CHEMBL4114950

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N[C@H]1CC[C@@H](N[C@H]2C[C@@H]2c2ccc(-c3cccc(C(F)(F)F)c3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4114950
Phase Preclinical
Structure Type MOL
InChI Key BINXOHRETRQOCW-MHTWAQMVSA-N
3
Targets
11
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

374.4
MW (Da)
5.09
ALogP
2
HBA
2
HBD
38.0
PSA (Ų)
0.78
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25F3N2
MW 374.45
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.82

Activity Summary

IC50 11 meas. best 7.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific histone demethylase 1A
CHEMBL6136
 IC50 7.07 7.07 86.0 3
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 5.64 5.64 2270.0 4
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 4.97 4.97 10700.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific histone demethylase 1A IC50 = 86.0 nM 7.07 Biological Assay: The compounds of the invention can be tested for their ability... -
Lysine-specific histone demethylase 1A IC50 = 86.0 nM 7.07 LSD1 Assays : Briefly, a fixed amount of LSD1 was incubated on ice for 15 minute... -
Lysine-specific histone demethylase 1A IC50 = 86.0 nM 7.07 Biological Assays-Inhibition of LSD1: Briefly, a fixed amount of LSD1 was incuba... -
Amine oxidase [flavin-containing] B IC50 = 2270.0 nM 5.64 Fluorescence-Based (Inhibitor)-Screening Assay: In order to monitor MAO enzymati... -
Amine oxidase [flavin-containing] B IC50 = 2270.0 nM 5.64 Fluorescence-Based (Inhibitor)-Screening Assay: In order to monitor MAO enzymati... -
Amine oxidase [flavin-containing] B IC50 = 2270.0 nM 5.64 Monoamine Oxidase Assays : Briefly, a fixed amount of MAO (0.25 μg for MAO-A and... -
Amine oxidase [flavin-containing] B IC50 = 2270.0 nM 5.64 Biological Assays-Inhibition of LSD1: Briefly, a fixed amount of LSD1 was incuba... -
Amine oxidase [flavin-containing] A IC50 = 10700.0 nM 4.97 Fluorescence-Based (Inhibitor)-Screening Assay: In order to monitor MAO enzymati... -
Amine oxidase [flavin-containing] A IC50 = 10700.0 nM 4.97 Fluorescence-Based (Inhibitor)-Screening Assay: In order to monitor MAO enzymati... -
Amine oxidase [flavin-containing] A IC50 = 10700.0 nM 4.97 Monoamine Oxidase Assays : Briefly, a fixed amount of MAO (0.25 μg for MAO-A and... -
Amine oxidase [flavin-containing] A IC50 = 10700.0 nM 4.97 Biological Assays-Inhibition of LSD1: Briefly, a fixed amount of LSD1 was incuba... -

Data from ChEMBL 36 via Core Engine