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Compound Detail

CHEMBL269468

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O=C1C=C(Sc2ccccc2)C(=O)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL269468
Phase Preclinical
Structure Type MOL
InChI Key YRZIOOUBKJSECZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

266.3
MW (Da)
3.74
ALogP
3
HBA
0
HBD
34.1
PSA (Ų)
0.83
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 C16H10O2S
MW 266.32
Aromatic Rings 2
Heavy Atoms 19

Activity Summary

IC50 1 meas. best 6.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 6.02 6.02 964.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Replicase polyprotein 1ab IC50 = 964.0 nM 6.02 Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KTSAVLQSGFRKME-Edans as a sub... 38310976

Literature References

PubMed DOI Target Context # Activities
38310976 10.1016/j.bmcl.2024.129642 Replicase polyprotein 1ab 2
14980639 10.1016/j.bmcl.2004.01.002 Cryptococcus neoformans 1
21930375 10.1016/j.bmcl.2011.08.095 Aspergillus fumigatus 1
21930375 10.1016/j.bmcl.2011.08.095 Trichophyton mentagrophytes 1
21930375 10.1016/j.bmcl.2011.08.095 Cryptococcus neoformans 1
21930375 10.1016/j.bmcl.2011.08.095 Candida albicans 1
14980639 10.1016/j.bmcl.2004.01.002 Microsporum canis 1
14980639 10.1016/j.bmcl.2004.01.002 Aspergillus fumigatus 1
14980639 10.1016/j.bmcl.2004.01.002 Trichophyton benhamiae 1
14980639 10.1016/j.bmcl.2004.01.002 Tolypocladium inflatum 1
15125956 10.1016/j.bmcl.2004.03.047 Candida albicans 1
14980639 10.1016/j.bmcl.2004.01.002 Candida albicans 1
15125956 10.1016/j.bmcl.2004.03.047 Klebsiella pneumoniae 1
15125956 10.1016/j.bmcl.2004.03.047 Pseudomonas aeruginosa 1
15125956 10.1016/j.bmcl.2004.03.047 Agrobacterium tumefaciens 1
15125956 10.1016/j.bmcl.2004.03.047 Staphylococcus aureus 1
15125956 10.1016/j.bmcl.2004.03.047 Microsporum canis 1
15125956 10.1016/j.bmcl.2004.03.047 Aspergillus fumigatus 1
15125956 10.1016/j.bmcl.2004.03.047 Trichophyton benhamiae 1
15125956 10.1016/j.bmcl.2004.03.047 Cryptococcus neoformans 1

Data from ChEMBL 36 via Core Engine