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Compound Detail

CHEMBL1710047

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Cn1sc2ccccc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1710047
Phase Preclinical
Structure Type MOL
InChI Key RDWXSJCICPOOKO-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

165.2
MW (Da)
1.60
ALogP
3
HBA
0
HBD
22.0
PSA (Ų)
0.58
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C8H7NOS
MW 165.22
Aromatic Rings 2
Heavy Atoms 11
NP-Likeness -0.79

Activity Summary

IC50 7 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Monoglyceride lipase
CHEMBL3321
 IC50 7.22 7.22 59.5 1
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 6.11 6.11 780.0 1
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase
CHEMBL1741212
 IC50 5.24 4.64 5820.0 3
Glucose-6-phosphate 1-dehydrogenase
CHEMBL5347
 IC50 4.43 4.43 37300.0 1
Caspase-3
CHEMBL2334
 IC50 4.37 4.37 42390.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Monoglyceride lipase IC50 = 59.5 nM 7.22 Inhibition of recombinant rat MGL expressed in human HeLa cells using 2-oleoylgl... 31714779
Replicase polyprotein 1ab IC50 = 780.0 nM 6.11 Inhibition of SARS CoV-2 Main protease using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 pepti... 34798775
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 5820.0 nM 5.24 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Glucose-6-phosphate 1-dehydrogenase IC50 = 37300.0 nM 4.43 PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectiv... -
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 39500.0 nM 4.4 PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct de... -
Caspase-3 IC50 = 42390.0 nM 4.37 Inhibition of recombinant human caspase-3 using Ac-LDEVD-AMC as substrate assess... 23632366
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 52300.0 nM 4.28 PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point ... -

Literature References

PubMed DOI Target Context # Activities
23632366 10.1016/j.bmc.2013.03.075 Caspase-3 1
31714779 10.1021/acs.jmedchem.9b01679 Monoglyceride lipase 1
34798775 10.1021/acs.jmedchem.1c00409 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine