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Compound Detail

CHEMBL3219171

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CC(C)Cn1sc2ccccc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3219171
Phase Preclinical
Structure Type MOL
InChI Key JZMXCENGODLQED-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

207.3
MW (Da)
2.72
ALogP
3
HBA
0
HBD
22.0
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H13NOS
MW 207.30
Aromatic Rings 2
Heavy Atoms 14
NP-Likeness -1.08

Activity Summary

IC50 4 meas. best 6.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 6.32 6.32 480.0 1
HeLa
CHEMBL399
 IC50 4.5 4.5 31800.0 1
SiHa
CHEMBL612542
 IC50 4.42 4.42 38100.0 1
SW480
CHEMBL612544
 IC50 4.32 4.32 47800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Replicase polyprotein 1ab IC50 = 480.0 nM 6.32 Inhibition of SARS CoV-2 Main protease using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 pepti... 34798775
HeLa IC50 = 31800.0 nM 4.5 Cytotoxicity against human HeLa cells after 72 hrs by MTT assay -
SiHa IC50 = 38100.0 nM 4.42 Cytotoxicity against human SiHa cells after 72 hrs by MTT assay -
SW480 IC50 = 47800.0 nM 4.32 Cytotoxicity against human SW480 cells after 72 hrs by MTT assay -

Literature References

PubMed DOI Target Context # Activities
27073054 10.1016/j.bmc.2016.03.060 Staphylococcus aureus 28
28159413 10.1016/j.bmcl.2017.01.027 Staphylococcus aureus 6
28159413 10.1016/j.bmcl.2017.01.027 Candida parapsilosis 2
28159413 10.1016/j.bmcl.2017.01.027 Aspergillus fumigatus 2
27073054 10.1016/j.bmc.2016.03.060 Enterococcus faecalis 2
28159413 10.1016/j.bmcl.2017.01.027 Trichophyton mentagrophytes 2
28159413 10.1016/j.bmcl.2017.01.027 Sporothrix schenckii 2
28159413 10.1016/j.bmcl.2017.01.027 Cryptococcus neoformans 2
28159413 10.1016/j.bmcl.2017.01.027 Candida albicans 2
28159413 10.1016/j.bmcl.2017.01.027 Escherichia coli 2
28159413 10.1016/j.bmcl.2017.01.027 Pseudomonas aeruginosa 2
28159413 10.1016/j.bmcl.2017.01.027 Klebsiella pneumoniae 2
34798775 10.1021/acs.jmedchem.1c00409 Replicase polyprotein 1ab 1
- 10.1039/C3MD00034F SW480 1
27073054 10.1016/j.bmc.2016.03.060 Mycolicibacterium smegmatis 1
27073054 10.1016/j.bmc.2016.03.060 Listeria monocytogenes 1
27073054 10.1016/j.bmc.2016.03.060 Enterococcus 1
27073054 10.1016/j.bmc.2016.03.060 Enterococcus faecium 1
27073054 10.1016/j.bmc.2016.03.060 Staphylococcus epidermidis 1
- 10.1039/C3MD00034F HeLa 1

Data from ChEMBL 36 via Core Engine