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Compound Detail

CHEMBL118678

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c1ccc(SSc2ccccn2)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL118678
Phase Preclinical
Structure Type MOL
InChI Key HAXFWIACAGNFHA-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

220.3
MW (Da)
3.28
ALogP
4
HBA
0
HBD
25.8
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C10H8N2S2
MW 220.32
Aromatic Rings 2
Heavy Atoms 14
NP-Likeness -0.58

Activity Summary

IC50 6 meas. best 6.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone-lysine N-methyltransferase EHMT2
CHEMBL6032
 IC50 6.19 6.19 650.0 1
Histone-lysine N-methyltransferase EHMT1
CHEMBL6031
 IC50 5.57 5.57 2700.0 1
DNA dC->dU-editing enzyme APOBEC-3G
CHEMBL1741217
 IC50 5.41 5.41 3880.0 1
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase
CHEMBL1741212
 IC50 5.01 4.4733 9820.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone-lysine N-methyltransferase EHMT2 IC50 = 650.0 nM 6.19 Inhibition of wild type recombinant human histone lysine methyltransferase G9a (... 29519735
Histone-lysine N-methyltransferase EHMT1 IC50 = 2700.0 nM 5.57 Inhibition of wild type recombinant human histone lysine methyltransferase GLP (... 29519735
DNA dC->dU-editing enzyme APOBEC-3G IC50 = 3880.0 nM 5.41 PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deam... -
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 9820.0 nM 5.01 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 60800.0 nM 4.22 PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point ... -
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 64100.0 nM 4.19 PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct de... -

Literature References

PubMed DOI Target Context # Activities
29519735 10.1016/j.bmcl.2018.02.043 Histone-lysine N-methyltransferase EHMT1 4
29519735 10.1016/j.bmcl.2018.02.043 Histone-lysine N-methyltransferase EHMT2 4
8809151 10.1021/jm960375o Human immunodeficiency virus 1 2
27663546 10.1016/j.bmc.2016.09.028 Human immunodeficiency virus 1 2

Data from ChEMBL 36 via Core Engine