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Compound Detail

CHEMBL5982091

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Cc1sc(C(=O)NC2CCC(F)(F)CC2)cc1C1CC1NC1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5982091
Phase Preclinical
Structure Type MOL
InChI Key OCTFTSASSQLRBE-UHFFFAOYSA-N
3
Targets
15
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

398.5
MW (Da)
3.99
ALogP
4
HBA
2
HBD
50.4
PSA (Ų)
0.79
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H28F2N2O2S
MW 398.52
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -0.74

Activity Summary

IC50 15 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.64 6.64 230.0 1
Lysine-specific histone demethylase 1A
CHEMBL6136
 IC50 6.64 6.6343 230.0 7
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 4.06 4.06 88000.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 230.0 nM 6.64 Inhibitory Activity Assay: A test compound dissolved in DMSO was added by to a r... -
Lysine-specific histone demethylase 1A IC50 = 230.0 nM 6.64 LSD1 Inhibitory Activity: A test compound dissolved in DMSO was added by to a re... -
Lysine-specific histone demethylase 1A IC50 = 230.0 nM 6.64 LSD1 Inhibitory Assay: A test compound dissolved in DMSO was added by to a react... -
Lysine-specific histone demethylase 1A IC50 = 230.0 nM 6.64 LSD1 Inhibitory Assay: A test compound dissolved in DMSO was added by to a react... -
Lysine-specific histone demethylase 1A IC50 = 230.0 nM 6.64 Inhibition Assay: A test compound dissolved in DMSO was added by to a reaction s... -
Lysine-specific histone demethylase 1A IC50 = 230.0 nM 6.64 Inhibition Activity Assay: LSD1: A test compound dissolved in DMSO was added by ... -
Lysine-specific histone demethylase 1A IC50 = 230.0 nM 6.64 Inhibitory Activity Assay: LSD1: A test compound dissolved in DMSO was added by ... -
Lysine-specific histone demethylase 1A IC50 = 250.0 nM 6.6 Inhibitory Activity Assay: LSD1: A test compound dissolved in DMSO was added by ... -
Amine oxidase [flavin-containing] B IC50 = 88000.0 nM 4.06 Inhibitory Activity Assay: The MAO-B inhibitory activity evaluation described be... -
Amine oxidase [flavin-containing] B IC50 = 88000.0 nM 4.06 MAO-B Inhibitory Activity: The MAO-B inhibitory activity evaluation described be... -
Amine oxidase [flavin-containing] B IC50 = 88000.0 nM 4.06 MAO-B Inhibitory Assay: The MAO-B inhibitory activity evaluation described below... -
Amine oxidase [flavin-containing] B IC50 = 88000.0 nM 4.06 MAO-B Inhibitory Assay: A test compound dissolved in DMSO was added to a reactio... -
Amine oxidase [flavin-containing] B IC50 = 88000.0 nM 4.06 Inhibition Assay: A test compound dissolved in DMSO was added to a reaction solu... -
Amine oxidase [flavin-containing] B IC50 = 88000.0 nM 4.06 Inhibition Activity Assay: MAO-B: The MAO-B inhibitory activity evaluation descr... -
Amine oxidase [flavin-containing] B IC50 = 88000.0 nM 4.06 Inhibitory Activity Assay: The MAO-B inhibitory activity evaluation described be... -

Data from ChEMBL 36 via Core Engine