Detailed information for compound 1605586

Basic information

Technical information
  • TDR Targets ID: 1605586
  • Name: 2,6,10-trithiabicyclo[9.4.0]pentadeca-1(15),1 1,13-triene
  • MW: 256.45 | Formula: C12H16S3
  • H donors: 0 H acceptors: 0 LogP: 4.08 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: C1CSc2ccccc2SCCCSC1
  • InChi: 1S/C12H16S3/c1-2-6-12-11(5-1)14-9-3-7-13-8-4-10-15-12/h1-2,5-6H,3-4,7-10H2
  • InChiKey: PJUMTQDSMPFWGI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3,4,7,8-Tetrahydro-2H,6H-1,5,9-benzotrithiacycloundecine
  • AIDS-140018
  • AIDS140018
  • NSC650784
  • NCI60_017701

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.1792 0.372 0.3584
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0382 0.068 0.0479
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.1792 0.372 1
Leishmania major acetyl-CoA carboxylase, putative 0.4705 1 1
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0638 0.1231 0.2905
Mycobacterium tuberculosis Acetyl/propionyl-CoA carboxylase (beta subunit) AccD6 0.0638 0.1231 0.2905
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.4705 1 1
Chlamydia trachomatis biotin carboxylase 0.1628 0.3365 1
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.0165 0.0211 0.0211
Schistosoma mansoni dihydrolipoamide S-acetyltransferase 0.0165 0.0211 0.0211
Brugia malayi Lipoamide acyltransferase component of branched-chain alpha-keto aciddehydrogenase complex, mitochondrial precursor 0.0165 0.0211 0.0219
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.0165 0.0211 0.0211
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0802 0.1586 1
Chlamydia trachomatis acetyl-coenzyme A carboxylase carboxyl transferase subunit beta 0.0638 0.1231 0.3233
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.0638 0.1231 0.1231
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.1792 0.372 0.372
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0638 0.1231 0.1041
Mycobacterium tuberculosis Probable propionyl-CoA carboxylase beta chain 5 AccD5 (pccase) (propanoyl-CoA:carbon dioxide ligase) 0.0638 0.1231 0.2905
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.1792 0.372 0.372
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0405 0.0729 0.0729
Echinococcus multilocularis high affinity cAMP specific 3',5' cyclic 0.08 0.158 0.158
Schistosoma mansoni acetyl-CoA carboxylase 0.4705 1 1
Loa Loa (eye worm) cyclic AMP specific phosphodiesterase PDE4D5A 0.0317 0.0538 0.0558
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.1792 0.372 1
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0317 0.0538 0.0538
Toxoplasma gondii pyruvate carboxylase 0.1792 0.372 0.3584
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.1792 0.372 1
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0638 0.1231 0.2905
Echinococcus multilocularis dihydrolipoyllysine residue succinyltransferase 0.0165 0.0211 0.0211
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.3405 0.7197 1
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0382 0.068 0.068
Toxoplasma gondii carbamoylphosphate synthetase 0.0405 0.0729 0.0529
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0638 0.1231 0.1231
Brugia malayi Dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex, mitochondrial precursor, puta 0.0165 0.0211 0.0219
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.1792 0.372 1
Brugia malayi Carboxyl transferase domain containing protein 0.4541 0.9645 1
Loa Loa (eye worm) hypothetical protein 0.0165 0.0211 0.0219
Mycobacterium ulcerans carbamoyl phosphate synthase large subunit 0.0405 0.0729 0.1476
Trypanosoma cruzi glutamine-dependent carbamoyl-phosphate synthetase, putative 0.0405 0.0729 0.0874
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.1792 0.372 0.3584
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.1792 0.372 1
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.4705 1 1
Trypanosoma cruzi acetyl-CoA carboxylase 0.2913 0.6136 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.1792 0.372 0.372
Trypanosoma brucei glutamine hydrolysing (not ammonia-dependent) carbomoyl phosphate synthase, putative 0.0405 0.0729 0.0529
Mycobacterium leprae ACETYL/PROPIONYL-CoA CARBOXYLASE (BETA SUBUNIT) ACCD6 0.0638 0.1231 0.2905
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.1792 0.372 1
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0638 0.1231 0.2905
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0638 0.1231 0.2905
Brugia malayi dihydrolipoamide S-acetyltransferase precursor, putative 0.0165 0.0211 0.0219
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.3405 0.7197 1
Mycobacterium leprae Probable propionyl-CoA carboxylase beta chain 5 AccD5 (PCCASE) (PROPANOYL-COA:CARBON DIOXIDE LIGASE) 0.0638 0.1231 0.2905
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.0638 0.1231 0.1231
Loa Loa (eye worm) hypothetical protein 0.0382 0.068 0.0705
Echinococcus multilocularis dihydrolipoyllysine residue acetyltransferase 0.0165 0.0211 0.0211
Treponema pallidum pyruvate carboxylase subunit B 0.0165 0.0211 0.5
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0638 0.1231 0.1041
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.1792 0.372 1
Echinococcus multilocularis Biotin lipoyl attachment 0.0165 0.0211 0.0211
Schistosoma mansoni pyruvate carboxylase 0.1792 0.372 0.372
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0382 0.068 0.068
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.1792 0.372 0.5922
Trypanosoma brucei unspecified product 0.1178 0.2396 0.2232
Schistosoma mansoni dihydrolipoamide succinyltransferase component of 2-oxoglutarate dehydrogenase 0.0165 0.0211 0.0211
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0638 0.1231 0.2905
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0405 0.0729 0.0729
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.4541 0.9645 1
Leishmania major carbamoyl-phosphate synthase, putative 0.0405 0.0729 0.0529
Loa Loa (eye worm) hypothetical protein 0.0165 0.0211 0.0219
Echinococcus granulosus dihydrolipoyllysine residue succinyltransferase 0.0165 0.0211 0.0211
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0638 0.1231 0.1041
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.1792 0.372 0.372
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.4705 1 1
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0638 0.1231 0.1041
Trypanosoma brucei acetyl-CoA carboxylase 0.4705 1 1
Echinococcus granulosus dihydrolipoyllysine residue acetyltransferase 0.0165 0.0211 0.0211
Plasmodium falciparum carbamoyl phosphate synthetase 0.0405 0.0729 0.0742
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0638 0.1231 0.2905
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0382 0.068 0.068
Loa Loa (eye worm) hypothetical protein 0.0165 0.0211 0.0219
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0317 0.0538 0.0558
Mycobacterium leprae Probable propyonyl-CoA carboxylase beta chain 4 AccD4 (Pccase) 0.0638 0.1231 0.2905
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.1792 0.372 0.5922
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0638 0.1231 0.172
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0382 0.068 0.068
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.1792 0.372 0.3584
Schistosoma mansoni aspartate carbamoyltransferase 0.0405 0.0729 0.0729
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0317 0.0538 0.0538
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0382 0.068 0.068
Trypanosoma cruzi glutamine dependent carbamoyl-phosphate synthase, putative 0.0405 0.0729 0.0874
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0638 0.1231 0.172
Leishmania major carboxylase, putative 0.1792 0.372 0.3584
Mycobacterium ulcerans pyruvate carboxylase 0.1792 0.372 1
Plasmodium vivax carbamoyl phosphate synthetase, putative 0.0405 0.0729 0.0742
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0638 0.1231 0.2905
Wolbachia endosymbiont of Brugia malayi carbamoyl phosphate synthase large subunit 0.0405 0.0729 0.1476
Echinococcus granulosus Biotin lipoyl attachment 0.0165 0.0211 0.0211
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0638 0.1231 0.172
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0802 0.1586 0.5
Echinococcus granulosus high affinity cAMP specific 3'5' cyclic 0.08 0.158 0.158

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -6 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.551 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.221 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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