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Compound Detail

CHEMBL2334501

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Cc1ccc(Cn2cc(CSC(=S)N3CCN(C(=O)OC(C)(C)C)CC3)nn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2334501
Phase Preclinical
Structure Type MOL
InChI Key IVYXCBVBLKBRMT-UHFFFAOYSA-N
10
Targets
16
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

447.6
MW (Da)
3.71
ALogP
7
HBA
0
HBD
63.5
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H29N5O2S2
MW 447.63
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.78

Activity Summary

IC50 15 meas. best 6.05
Kd 1 meas. best 6.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific histone demethylase 1A
CHEMBL6136
 Kd 6.46 6.46 350.0 1
MGC-803
CHEMBL3706566
 IC50 6.05 5.6867 890.0 3
HGC-27
CHEMBL1075463
 IC50 5.95 5.95 1130.0 1
Lysine-specific histone demethylase 1A
CHEMBL6136
 IC50 5.68 5.68 2100.0 4
HCT-116
CHEMBL394
 IC50 4.89 4.89 12800.0 1
PC-3
CHEMBL390
 IC50 4.76 4.76 17250.0 1
MCF7
CHEMBL387
 IC50 4.71 4.71 19650.0 1
Lysine-specific histone demethylase 2
CHEMBL1938208
 IC50 4.44 4.44 36600.0 1
ADMET
CHEMBL612558
 IC50 4.34 4.34 45260.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.32 4.32 47860.0 1
SGC-7901
CHEMBL614909
 IC50 4.05 4.05 89500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific histone demethylase 1A Kd = 350.0 nM 6.46 Binding affinity to human recombinant LSD1 (157 to 852 aa) expressed in Escheric... 24131029
MGC-803 IC50 = 890.0 nM 6.05 Cytotoxicity against human MGC803 cells overexpressing LSD1 by MTT assay 24131029
HGC-27 IC50 = 1130.0 nM 5.95 Cytotoxicity against human HGC27 cells overexpressing LSD1 by MTT assay 24131029
Lysine-specific histone demethylase 1A IC50 = 2100.0 nM 5.68 Inhibition of human recombinant LSD1 (157 to 852 aa) expressed in Escherichia co... 24131029
Lysine-specific histone demethylase 1A IC50 = 2100.0 nM 5.68 Inhibition of LSD1 (unknown origin) 27769034
Lysine-specific histone demethylase 1A IC50 = 2100.0 nM 5.68 Inhibition of LSD1 (unknown origin) 34915312
Lysine-specific histone demethylase 1A IC50 = 2100.0 nM 5.68 Inhibition of LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE) by f... 33619958
MGC-803 IC50 = 2810.0 nM 5.55 Antiproliferative activity against human MGC-803 cells assessed as inhibition of... 36940611
MGC-803 IC50 = 3490.0 nM 5.46 Cytotoxicity against human MGC803 cells assessed as growth inhibition after 72 h... 23353743
HCT-116 IC50 = 12800.0 nM 4.89 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 36940611
PC-3 IC50 = 17250.0 nM 4.76 Cytotoxicity against human PC3 cells assessed as growth inhibition after 72 hrs ... 23353743
MCF7 IC50 = 19650.0 nM 4.71 Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs... 23353743
Lysine-specific histone demethylase 2 IC50 = 36600.0 nM 4.44 Inhibition of recombinant LSD2 (22 to 822 aa) (unknown origin) expressed in Esch... 24131029
ADMET IC50 = 45260.0 nM 4.34 Cytotoxicity against human GES-1 cells expressing LSD1 by MTT assay 24131029
NON-PROTEIN TARGET IC50 = 47860.0 nM 4.32 Cytotoxicity against human EC109 cells assessed as growth inhibition after 72 hr... 23353743
SGC-7901 IC50 = 89500.0 nM 4.05 Cytotoxicity against human SGC7901 cells expressing LSD1 by MTT assay 24131029

Literature References

PubMed DOI Target Context # Activities
24131029 10.1021/jm401002r MGC-803 25
24131029 10.1021/jm401002r Lysine-specific histone demethylase 1A 13
24131029 10.1021/jm401002r Molecular identity unknown 2
36940611 10.1016/j.ejmech.2023.115281 KYSE-450 1
23353743 10.1016/j.ejmech.2012.12.046 NON-PROTEIN TARGET 1
36940611 10.1016/j.ejmech.2023.115281 HCT-116 1
36940611 10.1016/j.ejmech.2023.115281 MGC-803 1
33619958 10.1021/acs.jmedchem.0c02176 Lysine-specific histone demethylase 1A 1
34915312 10.1016/j.ejmech.2021.114042 Lysine-specific histone demethylase 1A 1
27769034 10.1016/j.ejmech.2016.10.021 Lysine-specific histone demethylase 1A 1
24131029 10.1021/jm401002r HGC-27 1
24131029 10.1021/jm401002r SGC-7901 1
24131029 10.1021/jm401002r ADMET 1
24131029 10.1021/jm401002r Mus musculus 1
24131029 10.1021/jm401002r Amine oxidase [flavin-containing] A 1
24131029 10.1021/jm401002r Amine oxidase [flavin-containing] B 1
24131029 10.1021/jm401002r Lysine-specific histone demethylase 2 1
23353743 10.1016/j.ejmech.2012.12.046 MGC-803 1
23353743 10.1016/j.ejmech.2012.12.046 MCF7 1
23353743 10.1016/j.ejmech.2012.12.046 PC-3 1

Data from ChEMBL 36 via Core Engine