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Compound Detail

CHEMBL3926080

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

Basic Information

ChEMBL ID CHEMBL3926080
Phase Preclinical
Structure Type MOL
InChI Key ALHBJBCQLJZYON-CVSAEHQPSA-N
2
Targets
20
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

230.3
MW (Da)
2.40
ALogP
2
HBA
2
HBD
38.0
PSA (Ų)
0.84
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 C15H22N2
MW 230.35
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.43

Activity Summary

IC50 12 meas. best 7.82
Ki 8 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific histone demethylase 1A
CHEMBL6136
 IC50 7.82 7.2678 15.0 9
Lysine-specific histone demethylase 1A
CHEMBL6136
 Ki 7.3 6.78 50.0 8
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 4.36 4.36 44170.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific histone demethylase 1A IC50 = 15.0 nM 7.82 LSD1 Assays : Briefly, a fixed amount of LSD1 was incubated on ice for 15 minute... -
Lysine-specific histone demethylase 1A IC50 = 17.0 nM 7.77 Biological Assay: The compounds of the invention can be tested for their ability... -
Lysine-specific histone demethylase 1A IC50 = 17.0 nM 7.77 Biological Assays-Inhibition of LSD1: Briefly, a fixed amount of LSD1 was incuba... -
Lysine-specific histone demethylase 1A IC50 = 18.0 nM 7.75 Inhibition of LSD1 (unknown origin) 29247860
Lysine-specific histone demethylase 1A IC50 = 33.0 nM 7.48 LSD1 Assays : Briefly, a fixed amount of LSD1 was incubated on ice for 15 minute... -
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 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 Ki = 50.0 nM 7.3 Biological Assays-Inhibition of LSD1: Briefly, a fixed amount of LSD1 was incuba... -
Lysine-specific histone demethylase 1A IC50 = 135.0 nM 6.87 Biological Assay: The compounds of the invention can be tested for their ability... -
Lysine-specific histone demethylase 1A IC50 = 135.0 nM 6.87 Biological Assays-Inhibition of LSD1: Briefly, a fixed amount of LSD1 was incuba... -
Lysine-specific histone demethylase 1A IC50 = 292.0 nM 6.54 Biological Assay: The compounds of the invention can be tested for their ability... -
Lysine-specific histone demethylase 1A IC50 = 292.0 nM 6.54 Biological Assays-Inhibition of LSD1: Briefly, a fixed amount of LSD1 was incuba... -
Lysine-specific histone demethylase 1A Ki = 550.0 nM 6.26 Biological Assays-Inhibition of LSD1: Briefly, a fixed amount of LSD1 was incuba... -
Lysine-specific histone demethylase 1A Ki = 550.0 nM 6.26 Biological Assays-Inhibition of LSD1: Briefly, a fixed amount of LSD1 was incuba... -
Lysine-specific histone demethylase 1A Ki = 550.0 nM 6.26 Biological Assay: The compounds of the invention can be tested for their ability... -
Lysine-specific histone demethylase 1A Ki = 550.0 nM 6.26 Biological Assay: The compounds of the invention can be tested for their ability... -
Amine oxidase [flavin-containing] B IC50 = 44170.0 nM 4.36 Biological Assays-Inhibition of LSD1: Briefly, a fixed amount of LSD1 was incuba... -
Amine oxidase [flavin-containing] B IC50 = 44170.0 nM 4.36 Fluorescence-Based (Inhibitor)-Screening Assay: In order to monitor MAO enzymati... -
Amine oxidase [flavin-containing] B IC50 = 44170.0 nM 4.36 Fluorescence-Based (Inhibitor)-Screening Assay: In order to monitor MAO enzymati... -

Literature References

PubMed DOI Target Context # Activities
29247860 10.1016/j.ejmech.2017.12.001 Lysine-specific histone demethylase 1A 1

Data from ChEMBL 36 via Core Engine