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Compound Detail

CHEMBL3775474

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O=C(NC1CCOCC1)c1csc([C@@H]2C[C@H]2NCC2CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3775474
Phase Preclinical
Structure Type MOL
InChI Key QZNGFWQWWSECMG-HUUCEWRRSA-N
2
Targets
9
Activities
1
Assay Types
2
PK Parameters
10
Publications
0
Known Names

Molecular Properties

320.5
MW (Da)
2.51
ALogP
4
HBA
2
HBD
50.4
PSA (Ų)
0.85
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 C17H24N2O2S
MW 320.46
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.98

Activity Summary

IC50 9 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific histone demethylase 1A
CHEMBL6136
 IC50 8.54 8.2775 2.9 8
LSD1/CoREST complex
CHEMBL3137262
 IC50 8.48 8.48 3.3 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1048.0 ng.hr.mL-1 Mus musculus
CL 13.0 mL.min-1.g-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific histone demethylase 1A IC50 = 2.9 nM 8.54 Inhibition of LSD1 (unknown origin) 34915312
Lysine-specific histone demethylase 1A IC50 = 2.9 nM 8.54 Inhibition of LSD1 (unknown origin) 36537915
Lysine-specific histone demethylase 1A IC50 = 2.9 nM 8.54 Inhibition of LSD1 (unknown origin) 37086699
Lysine-specific histone demethylase 1A IC50 = 2.9 nM 8.54 Inhibition of LSD1 (unknown origin) 35749987
Lysine-specific histone demethylase 1A IC50 = 2.9 nM 8.54 Irreversible inhibition of LSD1 (unknown origin) 35749987
Lysine-specific histone demethylase 1A IC50 = 2.9 nM 8.54 Inhibition of N-terminal His-tagged LSD1 (unknown origin) 38043489
Lysine-specific histone demethylase 1A IC50 = 2.9 nM 8.54 Inhibition of human recombinant LSD1 expressed in Escherichia coli BL21 (DE3) us... 38214982
LSD1/CoREST complex IC50 = 3.3 nM 8.48 Inhibition of recombinant human LSD1 (172 to 852 residues)/His-tagged human CoRE... 35749987
Lysine-specific histone demethylase 1A IC50 = 360.0 nM 6.44 Inhibitory Activity Assay: LSD1: A test compound dissolved in DMSO was added by ... -

Literature References

PubMed DOI Target Context # Activities
35749987 10.1016/j.ejmech.2022.114522 ADMET 5
35749987 10.1016/j.ejmech.2022.114522 Lysine-specific histone demethylase 1A 3
35749987 10.1016/j.ejmech.2022.114522 Mus musculus 2
26819657 10.1021/acsmedchemlett.5b00422 Lysine-specific histone demethylase 1A 1
34915312 10.1016/j.ejmech.2021.114042 Lysine-specific histone demethylase 1A 1
36537915 10.1021/acs.jmedchem.2c01324 Lysine-specific histone demethylase 1A 1
37086699 10.1016/j.ejmech.2023.115367 Lysine-specific histone demethylase 1A 1
35749987 10.1016/j.ejmech.2022.114522 LSD1/CoREST complex 1
38043489 10.1016/j.ejmech.2023.115999 Lysine-specific histone demethylase 1A 1
38214982 10.1021/acs.jmedchem.3c02133 Lysine-specific histone demethylase 1A 1

Data from ChEMBL 36 via Core Engine