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Compound Detail

CHEMBL99313

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O=c1c2ccccc2sn1Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL99313
Phase Preclinical
Structure Type MOL
InChI Key GTTHESNNWLOVLD-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

241.3
MW (Da)
3.11
ALogP
3
HBA
0
HBD
22.0
PSA (Ų)
0.68
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 C14H11NOS
MW 241.32
Aromatic Rings 3
Heavy Atoms 17
NP-Likeness -0.99

Activity Summary

IC50 8 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 6.77 6.7367 170.0 3
Unchecked
CHEMBL612545
 IC50 5.24 5.24 5750.0 1
Caspase-3
CHEMBL2334
 IC50 4.97 4.97 10800.0 1
HeLa
CHEMBL399
 IC50 4.69 4.69 20600.0 1
SW480
CHEMBL612544
 IC50 4.62 4.62 23800.0 1
SiHa
CHEMBL612542
 IC50 4.6 4.6 25100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Replicase polyprotein 1ab IC50 = 170.0 nM 6.77 Inhibition of SARS CoV-2 Main protease using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 pepti... 34798775
Replicase polyprotein 1ab IC50 = 190.0 nM 6.72 Inhibition of SARS-CoV-2 Main protease by FRET assay 36169610
Replicase polyprotein 1ab IC50 = 190.0 nM 6.72 Inhibition of recombinant SARS-CoV2 6xHis-tag-Main protease containing modified ... 38048696
Unchecked IC50 = 5750.0 nM 5.24 Inhibition of wild type Candida albicans Fructose-1,6-Bisphosphate Aldolase tran... 35099959
Caspase-3 IC50 = 10800.0 nM 4.97 Inhibition of recombinant human caspase-3 using Ac-LDEVD-AMC as substrate assess... 23632366
HeLa IC50 = 20600.0 nM 4.69 Cytotoxicity against human HeLa cells after 72 hrs by MTT assay -
SW480 IC50 = 23800.0 nM 4.62 Cytotoxicity against human SW480 cells after 72 hrs by MTT assay -
SiHa IC50 = 25100.0 nM 4.6 Cytotoxicity against human SiHa 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
- 10.1039/C3MD00034F HeLa 8
28159413 10.1016/j.bmcl.2017.01.027 Staphylococcus aureus 6
28159413 10.1016/j.bmcl.2017.01.027 Aspergillus fumigatus 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
27073054 10.1016/j.bmc.2016.03.060 Enterococcus faecalis 2
28159413 10.1016/j.bmcl.2017.01.027 Candida albicans 2
28159413 10.1016/j.bmcl.2017.01.027 Klebsiella pneumoniae 2
28159413 10.1016/j.bmcl.2017.01.027 Pseudomonas aeruginosa 2
28159413 10.1016/j.bmcl.2017.01.027 Candida parapsilosis 2
28159413 10.1016/j.bmcl.2017.01.027 Escherichia coli 2
27073054 10.1016/j.bmc.2016.03.060 Listeria monocytogenes 1
- 10.1016/S0960-894X(01)80782-4 Bos taurus 1
38048696 10.1016/j.ejmech.2023.115979 Replicase polyprotein 1ab 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 SiHa 1
- 10.1039/C3MD00034F SW480 1

Data from ChEMBL 36 via Core Engine