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name Structure Reference Source Properties Activities Metabolism

149-30-4

AlkaPlorer ID: AK040211

Synonym: '155-04-4', '2492-26-4'

IUPAC Name: 3H-1,3-benzothiazole-2-thione

Structure

SMILES: SC1=NC2=CC=CC=C2S1

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InChI: InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)

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InChIKey: YXIWHUQXZSMYRE-UHFFFAOYSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
None None Micrococcaceae Micrococcales Actinomycetes Actinomycetota None Bacteria

Properties Information

Molecule Weight: 167.25799999999998

TPSA？: 12.89

MolLogP？: 2.585

Number of H-Donors: 1

Number of H-Acceptors: 3

RingCount: 2

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Aspergillus flavus Aspergillus flavus DIZ nan None 10.1016/j.ejmech.2012.10.033
Aspergillus flavus Aspergillus flavus IZ 10.0 mm 10.1016/j.ejmech.2012.10.033
Aspergillus flavus Aspergillus flavus MFC nan None 10.1016/j.ejmech.2012.10.033
Aspergillus flavus Aspergillus flavus MIC 500.0 ug.mL-1 10.1016/j.ejmech.2012.10.033
Candida albicans Candida albicans IZ 10.0 mm 10.1016/j.ejmech.2012.10.033
Candida albicans Candida albicans IZ 16.0 mm 10.1016/j.ejmech.2012.10.033
Candida albicans Candida albicans MFC 500.0 ug ml-1 10.1016/j.ejmech.2012.10.033
Candida albicans Candida albicans MIC 100.0 ug.mL-1 10.1016/j.ejmech.2012.10.033
Homo sapiens 15-hydroxyprostaglandin dehydrogenase [NAD+] Potency 14125.4 nM None
Homo sapiens 15-hydroxyprostaglandin dehydrogenase [NAD+] Potency 25118.9 nM None
Homo sapiens Aldehyde dehydrogenase 1A1 Potency 8912.5 nM None
Homo sapiens Aldehyde dehydrogenase 1A1 Potency 10000.0 nM None
Homo sapiens Aldehyde dehydrogenase 1A1 Potency 11220.2 nM None
Homo sapiens Arachidonate 15-lipoxygenase Potency 31622.8 nM None
Homo sapiens Arachidonate 15-lipoxygenase, type II Potency 31622.8 nM None
Homo sapiens Arachidonate 15-lipoxygenase, type II Potency 35481.3 nM None
Homo sapiens Aryl hydrocarbon receptor Potency 50118.7 nM None
Homo sapiens Cytochrome P450 3A4 Potency 31622.8 nM None
Homo sapiens DNA-(apurinic or apyrimidinic site) lyase Potency 562.3 nM None
Homo sapiens HeLa GI 7.9 % 10.1016/j.ejmech.2020.112556
Homo sapiens Histone acetyltransferase GCN5 Potency 19952.6 nM None
Homo sapiens Histone acetyltransferase GCN5 Potency 39810.7 nM None
Homo sapiens Histone deacetylase 6 Inhibition -6.08 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition 52.63 % 10.6019/CHEMBL4808148
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 11220.2 nM None
Homo sapiens Indoleamine 2,3-dioxygenase Activity nan None 10.1016/j.bmc.2013.10.037
Homo sapiens Indoleamine 2,3-dioxygenase IC50 126000.0 nM 10.1016/j.bmc.2013.10.037
Homo sapiens Indoleamine 2,3-dioxygenase Inhibition 83.0 % 10.1016/j.bmc.2013.10.037
Homo sapiens Lysine-specific demethylase 4D-like Potency 19952.6 nM None
Homo sapiens MCF7 RatioGI50 nan None 10.1016/j.ejmech.2016.07.042
Homo sapiens Nuclear factor erythroid 2-related factor 2 Potency 27306.0 nM None
Homo sapiens Nuclear factor erythroid 2-related factor 2 Potency 37578.0 nM None
Homo sapiens Peroxisome proliferator-activated receptor gamma Potency 17782.8 nM None
Homo sapiens Proteasome Macropain subunit MB1 Activity 85.0 % 10.1016/j.ejmech.2021.113455
Homo sapiens Proteasome subunit beta type-8 IC50 13000.0 nM 10.1016/j.ejmech.2021.113455
Homo sapiens Pyruvate dehydrogenase kinase isoform 1 Inhibition nan % 10.1021/acs.jmedchem.6b01245
Homo sapiens Retinoid X receptor alpha Potency 31622.8 nM None
Homo sapiens Runt-related transcription factor 1/Core-binding factor subunit beta Potency 2511.9 nM None
Homo sapiens Solute carrier organic anion transporter family member 1B1 Inhibition 158.65 % 10.1124/mol.112.084152
Homo sapiens Solute carrier organic anion transporter family member 1B3 Inhibition 97.95 % 10.1124/mol.112.084152
Homo sapiens Thyroid hormone receptor beta-1 Potency 2818.4 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 16360.1 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 28183.8 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 32642.7 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 33498.3 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 43277.1 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 48557.7 nM None
Homo sapiens UDP-glucuronosyltransferase 2B7 Activity 0.0 pm/min/mg 10.1146/annurev.pharmtox.40.1.581
Homo sapiens Vitamin D receptor Potency 35481.3 nM None
Homo sapiens Vitamin D receptor Potency 89125.1 nM None
Middle East respiratory syndrome-related coronavirus (isolate UnitedKingdom/H123990006/2012) (Betacoronavirus England 1) (Humancoronavirus EMC) Replicase polyprotein 1ab IC50 10000.0 nM 10.6019/CHEMBL4495564
Middle East respiratory syndrome-related coronavirus (isolate UnitedKingdom/H123990006/2012) (Betacoronavirus England 1) (Humancoronavirus EMC) Replicase polyprotein 1ab Inhibition 0.0 % 10.6019/CHEMBL4495564
Mus musculus Mus musculus LD50 960.0 mg.kg-1 10.1016/j.bmc.2009.05.039
Mus musculus Mus musculus Survival 0.0 % 10.1016/j.bmc.2009.05.039
Mus musculus Mus musculus Survival 60.0 % 10.1016/j.bmc.2009.05.039
Mus musculus Mus musculus Survival 90.0 % 10.1016/j.bmc.2009.05.039
Mus musculus Mus musculus Survival 100.0 % 10.1016/j.bmc.2009.05.039
Mus musculus Nuclear receptor ROR-gamma Potency 2511.9 nM None
Mus musculus Nuclear receptor ROR-gamma Potency 2818.4 nM None
Mus musculus Nuclear receptor ROR-gamma Potency 5623.4 nM None
Mus musculus Nuclear receptor ROR-gamma Potency 7943.3 nM None
Mus musculus Nuclear receptor ROR-gamma Potency 10000.0 nM None
Mycobacterium avium Mycobacterium avium MIC 62000.0 nM 10.1016/s0960-894x(02)00697-2
Mycobacterium kansasii Mycobacterium kansasii MIC 62000.0 nM 10.1016/s0960-894x(02)00697-2
Mycobacterium kansasii Mycobacterium kansasii MIC 125000.0 nM 10.1016/s0960-894x(02)00697-2
Mycobacterium tuberculosis Mycobacterium tuberculosis MIC 62000.0 nM 10.1016/s0960-894x(02)00697-2
Photinus pyralis Luciferin 4-monooxygenase Potency 18105.6 nM None
Photinus pyralis Luciferin 4-monooxygenase Potency 37207.9 nM None
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab IC50 1740.0 nM 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 94.94 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition -6.47 % 10.21203/rs.3.rs-23951/v1
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 0.19 % 10.6019/CHEMBL4495565
Trypanosoma brucei brucei (strain 927/4 GUTat10.1) Putative uncharacterized protein Potency 39810.7 nM None
None ADMET Drug metabolism nan None 10.1016/j.ejmech.2021.113455
None NON-PROTEIN TARGET GI50 84900.0 nM 10.1016/j.ejmech.2016.07.042
None NON-PROTEIN TARGET GI50 100000.0 nM 10.1016/j.ejmech.2016.07.042
None NON-PROTEIN TARGET GI50 nan None 10.1016/j.ejmech.2016.07.042
None NON-PROTEIN TARGET IC50 79840.0 nM 10.1016/j.bmc.2009.05.039
None NON-PROTEIN TARGET LC50 100000.0 nM 10.1016/j.ejmech.2016.07.042
None NON-PROTEIN TARGET LC50 nan None 10.1016/j.ejmech.2016.07.042
None NON-PROTEIN TARGET TGI 100000.0 nM 10.1016/j.ejmech.2016.07.042
None NON-PROTEIN TARGET TGI nan None 10.1016/j.ejmech.2016.07.042
None No relevant target Drug metabolism nan None 10.1016/j.ejmech.2021.113455
None Radical scavenging activity IC50 92000.0 nM 10.1016/j.bmc.2009.05.039
None Unchecked Ac50 1.413 uM None
None Unchecked Ac50 7.079 uM None
None Unchecked Ac50 7.943 uM None
None Unchecked AC50 7943.3 nM None
None Unchecked Potency 11220.2 nM None
None Unchecked Potency 12589.3 nM None
None Unchecked Potency 31622.8 nM None

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT014758 C[SAH].Sc1nc2ccccc2s1>>CSc1nc2ccccc2s1 enzymemap_27867