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Compound Detail

CHEMBL6013083

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Cc1nnc(NC(=O)c2csc(C3CC3NCC3CCOCC3)c2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6013083
Phase Preclinical
Structure Type MOL
InChI Key JQXCIDIOAGEDEC-UHFFFAOYSA-N
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

378.5
MW (Da)
3.03
ALogP
7
HBA
2
HBD
76.1
PSA (Ų)
0.81
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H22N4O2S2
MW 378.52
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.80

Activity Summary

IC50 7 meas. best 4.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 4.17 4.17 67000.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] A IC50 = 67000.0 nM 4.17 Inhibitory Activity Assay: The MAO-A inhibitory activity evaluation described be... -
Amine oxidase [flavin-containing] A IC50 = 67000.0 nM 4.17 MAO-A Inhibitory Activity: The MAO-A inhibitory activity evaluation described be... -
Amine oxidase [flavin-containing] A IC50 = 67000.0 nM 4.17 MAO-A Inhibitory Assay: The MAO-A inhibitory activity evaluation described below... -
Amine oxidase [flavin-containing] A IC50 = 67000.0 nM 4.17 MAO-A Inhibitory Assay: A test compound dissolved in DMSO was added to a reactio... -
Amine oxidase [flavin-containing] A IC50 = 67000.0 nM 4.17 Inhibition Assay: A test compound dissolved in DMSO was added to a reaction solu... -
Amine oxidase [flavin-containing] A IC50 = 67000.0 nM 4.17 Inhibition Activity Assay: MAO-A: The MAO-A inhibitory activity evaluation descr... -
Amine oxidase [flavin-containing] A IC50 = 67000.0 nM 4.17 Inhibitory Activity Assay: The MAO-A inhibitory activity evaluation described be... -

Data from ChEMBL 36 via Core Engine