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Compound Detail

CHEMBL3415352

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C#CCSc1nc(NNC(N)=S)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3415352
Phase Preclinical
Structure Type MOL
InChI Key QSJWHWXROPOHCT-UHFFFAOYSA-N
4
Targets
13
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

430.5
MW (Da)
1.93
ALogP
9
HBA
3
HBD
127.3
PSA (Ų)
0.19
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18N6O3S2
MW 430.52
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.46

Activity Summary

IC50 12 meas. best 6.19
Kd 1 meas. best 5.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific histone demethylase 1A
CHEMBL6136
 IC50 6.19 6.19 650.0 6
Lysine-specific histone demethylase 1A
CHEMBL6136
 Kd 5.43 5.43 3700.0 1
MGC-803
CHEMBL3706566
 IC50 5.4 5.4 4010.0 2
HGC-27
CHEMBL1075463
 IC50 5.05 5.05 8920.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.05 4.4833 8920.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific histone demethylase 1A IC50 = 650.0 nM 6.19 Inhibition of recombinant LSD1 (157 to 852) (unknown origin) transfected in Esch... 25610955
Lysine-specific histone demethylase 1A IC50 = 650.0 nM 6.19 Inhibition of LSD1 (unknown origin) 28610981
Lysine-specific histone demethylase 1A IC50 = 650.13 nM 6.19 Inhibition of LSD1 (unknown origin) 28610981
Lysine-specific histone demethylase 1A IC50 = 650.0 nM 6.19 Inhibition of LSD1 (unknown origin) 27769034
Lysine-specific histone demethylase 1A IC50 = 650.0 nM 6.19 Inhibition of LSD1 (unknown origin) 29247860
Lysine-specific histone demethylase 1A IC50 = 650.0 nM 6.19 Inhibition of LSD1 (unknown origin) (157 to 852 residues) expressed in Escherich... 33479691
Lysine-specific histone demethylase 1A Kd = 3700.0 nM 5.43 Binding affinity to recombinant LSD1(unknown origin) 25610955
MGC-803 IC50 = 4010.0 nM 5.4 Cytotoxicity against human MGC803 cells after 72 hrs by MTT assay 25610955
MGC-803 IC50 = 4010.0 nM 5.4 Antiproliferative activity against human MGC-803 cells 33479691
NON-PROTEIN TARGET IC50 = 8920.0 nM 5.05 Cytotoxicity against human HGC27 cells after 72 hrs by MTT assay 25610955
HGC-27 IC50 = 8920.0 nM 5.05 Antiproliferative activity against human HGC-27 cells 33479691
NON-PROTEIN TARGET IC50 = 58910.0 nM 4.23 Cytotoxicity against human GES-1 cells after 72 hrs by MTT assay 25610955
NON-PROTEIN TARGET IC50 = 67520.0 nM 4.17 Cytotoxicity against human SGC7901 cells after 72 hrs by MTT assay 25610955

Literature References

PubMed DOI Target Context # Activities
25610955 10.1021/acs.jmedchem.5b00037 MGC-803 12
25610955 10.1021/acs.jmedchem.5b00037 Lysine-specific histone demethylase 1A 7
25610955 10.1021/acs.jmedchem.5b00037 NON-PROTEIN TARGET 5
25610955 10.1021/acs.jmedchem.5b00037 Mus musculus 3
25610955 10.1021/acs.jmedchem.5b00037 Molecular identity unknown 2
28610981 10.1016/j.bmcl.2017.05.065 Lysine-specific histone demethylase 1A 2
25610955 10.1021/acs.jmedchem.5b00037 Amine oxidase [flavin-containing] B 1
25610955 10.1021/acs.jmedchem.5b00037 Amine oxidase [flavin-containing] A 1
27769034 10.1016/j.ejmech.2016.10.021 Lysine-specific histone demethylase 1A 1
29247860 10.1016/j.ejmech.2017.12.001 Lysine-specific histone demethylase 1A 1
33479691 10.1039/d0md00141d Lysine-specific histone demethylase 1A 1
33479691 10.1039/d0md00141d MGC-803 1
33479691 10.1039/d0md00141d HGC-27 1

Data from ChEMBL 36 via Core Engine