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Compound Detail

CHEMBL111654

2-MERCAPTOBENZOTHIAZOLE
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Sc1nc2ccccc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL111654
Name 2-MERCAPTOBENZOTHIAZOLE
Phase Preclinical
Structure Type MOL
InChI Key YXIWHUQXZSMYRE-UHFFFAOYSA-N
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

167.3
MW (Da)
2.59
ALogP
3
HBA
1
HBD
12.9
PSA (Ų)
0.59
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C7H5NS2
MW 167.26
Aromatic Rings 2
Heavy Atoms 10
NP-Likeness -2.29

Activity Summary

IC50 5 meas. best 5.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 5.76 5.76 1740.0 1
Proteasome subunit beta type-8
CHEMBL5620
 IC50 4.89 4.89 13000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.1 4.1 79840.0 1
Radical scavenging activity
CHEMBL613712
 IC50 4.04 4.04 92000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Replicase polyprotein 1ab IC50 = 1740.0 nM 5.76 SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response ... -
Proteasome subunit beta type-8 IC50 = 13000.0 nM 4.89 Inhibition of human chymotrypsin-like beta 5i subunit of iCP using suc-LLVY-AMC ... 33894528
NON-PROTEIN TARGET IC50 = 79840.0 nM 4.1 Antioxidant activity assessed as ABTS free radical scavenging activity by radica... 19502068
Radical scavenging activity IC50 = 92000.0 nM 4.04 Antioxidant activity assessed as DPPH free radical scavenging activity by UV spe... 19502068

Literature References

PubMed DOI Target Context # Activities
27487570 10.1016/j.ejmech.2016.07.042 NON-PROTEIN TARGET 9
12392731 10.1016/s0960-894x(02)00697-2 Mycobacterium kansasii 6
23376218 10.1016/j.ejmech.2012.10.033 Candida albicans 6
23376218 10.1016/j.ejmech.2012.10.033 Aspergillus flavus 6
19502068 10.1016/j.bmc.2009.05.039 Mus musculus 5
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 4
24262887 10.1016/j.bmc.2013.10.037 Indoleamine 2,3-dioxygenase 1 4
12392731 10.1016/s0960-894x(02)00697-2 Mycobacterium avium 2
12392731 10.1016/s0960-894x(02)00697-2 Mycobacterium tuberculosis 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
33894528 10.1016/j.ejmech.2021.113455 No relevant target 1
32739649 10.1016/j.ejmech.2020.112556 HeLa 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
28230989 10.1021/acs.jmedchem.6b01245 [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial 1
27487570 10.1016/j.ejmech.2016.07.042 MCF7 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B1 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B3 1
10836148 10.1146/annurev.pharmtox.40.1.581 UDP-glucuronosyltransferase 2B7 1
19502068 10.1016/j.bmc.2009.05.039 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine