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Compound Detail

CHEMBL5182796

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COc1ccc(S(=O)(=O)N(CCSC(=S)N2CCN(C)CC2)c2cc(OC)c(OC)c(OC)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5182796
Phase Preclinical
Structure Type MOL
InChI Key VJNQEOKFQDZVOC-UHFFFAOYSA-N
3
Targets
12
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

555.7
MW (Da)
3.18
ALogP
9
HBA
0
HBD
80.8
PSA (Ų)
0.41
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H33N3O6S3
MW 555.74
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness -1.15

Activity Summary

IC50 12 meas. best 7.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific histone demethylase 1A
CHEMBL6136
 IC50 7.2 7.2 63.0 5
Bel-7402
CHEMBL614279
 IC50 6.5 6.5 320.0 3
Tubulin
CHEMBL2095182
 IC50 5.9 5.8975 1270.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific histone demethylase 1A IC50 = 63.0 nM 7.2 Inhibition of recombinant KDM1A (unknown origin) by fluorescence based assay 35101649
Lysine-specific histone demethylase 1A IC50 = 63.0 nM 7.2 Inhibition of LSD1 (unknown origin) 34915312
Lysine-specific histone demethylase 1A IC50 = 63.0 nM 7.2 Inhibition of LSD1 (unknown origin) 38401457
Lysine-specific histone demethylase 1A IC50 = 63.0 nM 7.2 Inhibition of human recombinant LSD1 by fluorescence based analysis 38043489
Lysine-specific histone demethylase 1A IC50 = 63.0 nM 7.2 Inhibition of C-terminal His-tagged LSD1 (unknown origin) expressed in Escherich... 38214982
Bel-7402 IC50 = 320.0 nM 6.5 Antiproliferative activity against human Bel-7402 cells assessed as cell growth ... 34915312
Bel-7402 IC50 = 320.0 nM 6.5 Antiproliferative activity against human Bel-7402 cells assessed as cell growth ... 38401457
Bel-7402 IC50 = 320.0 nM 6.5 Antiproliferative activity against human Bel-7402 cells assessed as reduction in... 38043489
Tubulin IC50 = 1270.0 nM 5.9 Inhibition of tubulin polymerization (unknown origin) in presence of ATP by spec... 35101649
Tubulin IC50 = 1270.0 nM 5.9 Inhibition of tubulin polymerization (unknown origin) 38401457
Tubulin IC50 = 1270.0 nM 5.9 Inhibition of tubulin polymerization (unknown origin) 38043489
Tubulin IC50 = 1300.0 nM 5.89 Inhibition of tubulin polymerization (unknown origin) 38214982

Literature References

PubMed DOI Target Context # Activities
38043489 10.1016/j.ejmech.2023.115999 Bel-7402 2
35101649 10.1016/j.ejmech.2022.114143 Lysine-specific histone demethylase 1A 1
35101649 10.1016/j.ejmech.2022.114143 Tubulin 1
34915312 10.1016/j.ejmech.2021.114042 Lysine-specific histone demethylase 1A 1
34915312 10.1016/j.ejmech.2021.114042 Bel-7402 1
38401457 10.1016/j.bmc.2024.117651 Lysine-specific histone demethylase 1A 1
38401457 10.1016/j.bmc.2024.117651 Tubulin 1
38401457 10.1016/j.bmc.2024.117651 Bel-7402 1
38043489 10.1016/j.ejmech.2023.115999 Lysine-specific histone demethylase 1A 1
38043489 10.1016/j.ejmech.2023.115999 Tubulin 1
38214982 10.1021/acs.jmedchem.3c02133 Lysine-specific histone demethylase 1A 1
38214982 10.1021/acs.jmedchem.3c02133 Tubulin 1

Data from ChEMBL 36 via Core Engine