Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4113760

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
NC(=O)C1CCC(N[C@H]2C[C@@H]2c2ccc(-c3cccc(C(F)(F)F)c3)nc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4113760
Phase Preclinical
Structure Type MOL
InChI Key WVVHNLMQBRBRGZ-DTYDVHMXSA-N
3
Targets
16
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

403.4
MW (Da)
4.26
ALogP
3
HBA
2
HBD
68.0
PSA (Ų)
0.78
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24F3N3O
MW 403.45
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.22

Activity Summary

IC50 8 meas. best 7.04
Ki 8 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific histone demethylase 1A
CHEMBL6136
 Ki 7.3 7.3 50.0 2
Lysine-specific histone demethylase 1A
CHEMBL6136
 IC50 7.04 7.04 91.0 2
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 5.6 5.6 2500.0 3
Amine oxidase [flavin-containing] A
CHEMBL1951
 Ki 4.7 4.6967 20000.0 3
Amine oxidase [flavin-containing] B
CHEMBL2039
 Ki 4.7 4.6967 20000.0 3
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 4.6 4.6 25200.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific histone demethylase 1A Ki = 50.0 nM 7.3 Biological Assay: The compounds of the invention can be tested for their ability... -
Lysine-specific histone demethylase 1A Ki = 50.0 nM 7.3 LSD1 Assays : Briefly, a fixed amount of LSD1 was incubated on ice for 15 minute... -
Lysine-specific histone demethylase 1A IC50 = 91.0 nM 7.04 Biological Assay: The compounds of the invention can be tested for their ability... -
Lysine-specific histone demethylase 1A IC50 = 91.0 nM 7.04 LSD1 Assays : Briefly, a fixed amount of LSD1 was incubated on ice for 15 minute... -
Amine oxidase [flavin-containing] B IC50 = 2500.0 nM 5.6 Fluorescence-Based (Inhibitor)-Screening Assay: In order to monitor MAO enzymati... -
Amine oxidase [flavin-containing] B IC50 = 2500.0 nM 5.6 Fluorescence-Based (Inhibitor)-Screening Assay: In order to monitor MAO enzymati... -
Amine oxidase [flavin-containing] B IC50 = 2500.0 nM 5.6 Monoamine Oxidase Assays : Briefly, a fixed amount of MAO (0.25 μg for MAO-A and... -
Amine oxidase [flavin-containing] A Ki = 20000.0 nM 4.7 Fluorescence-Based (Inhibitor)-Screening Assay: In order to monitor MAO enzymati... -
Amine oxidase [flavin-containing] B Ki = 20000.0 nM 4.7 Fluorescence-Based (Inhibitor)-Screening Assay: In order to monitor MAO enzymati... -
Amine oxidase [flavin-containing] A Ki = 20000.0 nM 4.7 Fluorescence-Based (Inhibitor)-Screening Assay: In order to monitor MAO enzymati... -
Amine oxidase [flavin-containing] B Ki = 20000.0 nM 4.7 Fluorescence-Based (Inhibitor)-Screening Assay: In order to monitor MAO enzymati... -
Amine oxidase [flavin-containing] A Ki = 20500.0 nM 4.69 Monoamine Oxidase Assays : Briefly, a fixed amount of MAO (0.25 μg for MAO-A and... -
Amine oxidase [flavin-containing] B Ki = 20500.0 nM 4.69 Monoamine Oxidase Assays : Briefly, a fixed amount of MAO (0.25 μg for MAO-A and... -
Amine oxidase [flavin-containing] A IC50 = 25200.0 nM 4.6 Fluorescence-Based (Inhibitor)-Screening Assay: In order to monitor MAO enzymati... -
Amine oxidase [flavin-containing] A IC50 = 25200.0 nM 4.6 Fluorescence-Based (Inhibitor)-Screening Assay: In order to monitor MAO enzymati... -
Amine oxidase [flavin-containing] A IC50 = 25200.0 nM 4.6 Monoamine Oxidase Assays : Briefly, a fixed amount of MAO (0.25 μg for MAO-A and... -

Data from ChEMBL 36 via Core Engine