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Compound Detail

CHEMBL2334497

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CC(C)(C)OC(=O)N1CCN(C(=S)SCc2cn(Cc3ccccc3F)nn2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2334497
Phase Preclinical
Structure Type MOL
InChI Key GOAZYFBRDOJSKV-UHFFFAOYSA-N
9
Targets
11
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

451.6
MW (Da)
3.54
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 C20H26FN5O2S2
MW 451.59
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -2.06

Activity Summary

IC50 11 meas. best 6.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MGC-803
CHEMBL3706566
 IC50 6.14 6.02 730.0 2
HGC-27
CHEMBL1075463
 IC50 5.81 5.81 1560.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.61 5.61 2440.0 1
MCF7
CHEMBL387
 IC50 5.25 5.25 5670.0 1
Lysine-specific histone demethylase 1A
CHEMBL6136
 IC50 5.1 5.1 8000.0 1
PC-3
CHEMBL390
 IC50 4.93 4.93 11610.0 1
Lysine-specific histone demethylase 2
CHEMBL1938208
 IC50 4.31 4.31 49100.0 1
ADMET
CHEMBL612558
 IC50 4.3 4.3 50260.0 1
SGC-7901
CHEMBL614909
 IC50 4.16 4.16 69500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MGC-803 IC50 = 730.0 nM 6.14 Cytotoxicity against human MGC803 cells assessed as growth inhibition after 72 h... 23353743
MGC-803 IC50 = 1260.0 nM 5.9 Cytotoxicity against human MGC803 cells overexpressing LSD1 by MTT assay 24131029
HGC-27 IC50 = 1560.0 nM 5.81 Cytotoxicity against human HGC27 cells overexpressing LSD1 by MTT assay 24131029
NON-PROTEIN TARGET IC50 = 2440.0 nM 5.61 Cytotoxicity against human EC109 cells assessed as growth inhibition after 72 hr... 23353743
MCF7 IC50 = 5670.0 nM 5.25 Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs... 23353743
Lysine-specific histone demethylase 1A IC50 = 8000.0 nM 5.1 Inhibition of human recombinant LSD1 (157 to 852 aa) expressed in Escherichia co... 24131029
PC-3 IC50 = 11610.0 nM 4.93 Cytotoxicity against human PC3 cells assessed as growth inhibition after 72 hrs ... 23353743
Lysine-specific histone demethylase 2 IC50 = 49100.0 nM 4.31 Inhibition of recombinant LSD2 (22 to 822 aa) (unknown origin) expressed in Esch... 24131029
ADMET IC50 = 50260.0 nM 4.3 Cytotoxicity against human GES-1 cells expressing LSD1 by MTT assay 24131029
SGC-7901 IC50 = 69500.0 nM 4.16 Cytotoxicity against human SGC7901 cells expressing LSD1 by MTT assay 24131029

Literature References

PubMed DOI Target Context # Activities
24131029 10.1021/jm401002r Lysine-specific histone demethylase 1A 4
24131029 10.1021/jm401002r MGC-803 2
23353743 10.1016/j.ejmech.2012.12.046 NON-PROTEIN TARGET 1
23353743 10.1016/j.ejmech.2012.12.046 PC-3 1
23353743 10.1016/j.ejmech.2012.12.046 MCF7 1
23353743 10.1016/j.ejmech.2012.12.046 MGC-803 1
24131029 10.1021/jm401002r Lysine-specific histone demethylase 2 1
24131029 10.1021/jm401002r Amine oxidase [flavin-containing] B 1
24131029 10.1021/jm401002r Amine oxidase [flavin-containing] A 1
24131029 10.1021/jm401002r ADMET 1
24131029 10.1021/jm401002r SGC-7901 1
24131029 10.1021/jm401002r HGC-27 1

Data from ChEMBL 36 via Core Engine