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Compound Detail

CHEMBL6018178

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Cc1sc(C2CC2NC2CCOCC2)cc1C(=O)NC1CCC(F)(F)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6018178
Phase Preclinical
Structure Type MOL
InChI Key YMULIXZFUBPIGR-UHFFFAOYSA-N
3
Targets
12
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 -0.73

Activity Summary

IC50 12 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.0 7.0 100.0 1
Lysine-specific histone demethylase 1A
CHEMBL6136
 IC50 7.0 7.0 100.0 5
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 4.12 4.12 76000.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 100.0 nM 7.0 Inhibitory Activity Assay: A test compound dissolved in DMSO was added by to a r... -
Lysine-specific histone demethylase 1A IC50 = 100.0 nM 7.0 LSD1 Inhibitory Activity: A test compound dissolved in DMSO was added by to a re... -
Lysine-specific histone demethylase 1A IC50 = 100.0 nM 7.0 LSD1 Inhibitory Assay: A test compound dissolved in DMSO was added by to a react... -
Lysine-specific histone demethylase 1A IC50 = 100.0 nM 7.0 LSD1 Inhibitory Assay: A test compound dissolved in DMSO was added by to a react... -
Lysine-specific histone demethylase 1A IC50 = 100.0 nM 7.0 Inhibition Activity Assay: LSD1: A test compound dissolved in DMSO was added by ... -
Lysine-specific histone demethylase 1A IC50 = 100.0 nM 7.0 Inhibitory Activity Assay: LSD1: A test compound dissolved in DMSO was added by ... -
Amine oxidase [flavin-containing] A IC50 = 76000.0 nM 4.12 Inhibitory Activity Assay: The MAO-A inhibitory activity evaluation described be... -
Amine oxidase [flavin-containing] A IC50 = 76000.0 nM 4.12 MAO-A Inhibitory Activity: The MAO-A inhibitory activity evaluation described be... -
Amine oxidase [flavin-containing] A IC50 = 76000.0 nM 4.12 MAO-A Inhibitory Assay: The MAO-A inhibitory activity evaluation described below... -
Amine oxidase [flavin-containing] A IC50 = 76000.0 nM 4.12 MAO-A Inhibitory Assay: A test compound dissolved in DMSO was added to a reactio... -
Amine oxidase [flavin-containing] A IC50 = 76000.0 nM 4.12 Inhibition Activity Assay: MAO-A: The MAO-A inhibitory activity evaluation descr... -
Amine oxidase [flavin-containing] A IC50 = 76000.0 nM 4.12 Inhibitory Activity Assay: The MAO-A inhibitory activity evaluation described be... -

Data from ChEMBL 36 via Core Engine