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Compound Detail

CHEMBL3774654

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Cc1sc(C(=O)Nc2cnn(C)c2)cc1[C@@H]1C[C@H]1NCC1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3774654
Phase Preclinical
Structure Type MOL
InChI Key MHNJQJNNLQVXCH-LSDHHAIUSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

330.5
MW (Da)
2.90
ALogP
5
HBA
2
HBD
59.0
PSA (Ų)
0.86
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H22N4OS
MW 330.46
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.97

Activity Summary

IC50 7 meas. best 6.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.68 6.68 210.0 1
Lysine-specific histone demethylase 1A
CHEMBL6136
 IC50 6.68 6.68 210.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific histone demethylase 1A IC50 = 210.0 nM 6.68 Inhibition of GST-tagged human LSD1 (172 to 833 residues) expressed in Escherich... 26819657
Unchecked IC50 = 210.0 nM 6.68 Inhibitory Activity Assay: A test compound dissolved in DMSO was added by to a r... -
Lysine-specific histone demethylase 1A IC50 = 210.0 nM 6.68 LSD1 Inhibitory Activity: A test compound dissolved in DMSO was added by to a re... -
Lysine-specific histone demethylase 1A IC50 = 210.0 nM 6.68 LSD1 Inhibitory Assay: A test compound dissolved in DMSO was added by to a react... -
Lysine-specific histone demethylase 1A IC50 = 210.0 nM 6.68 Inhibition Assay: A test compound dissolved in DMSO was added by to a reaction s... -
Lysine-specific histone demethylase 1A IC50 = 210.0 nM 6.68 Inhibition Activity Assay: LSD1: A test compound dissolved in DMSO was added by ... -
Lysine-specific histone demethylase 1A IC50 = 210.0 nM 6.68 Inhibitory Activity Assay: LSD1: A test compound dissolved in DMSO was added by ... -

Literature References

PubMed DOI Target Context # Activities
26819657 10.1021/acsmedchemlett.5b00422 Lysine-specific histone demethylase 1A 1

Data from ChEMBL 36 via Core Engine