Detailed information for compound 1647021

Basic information

Technical information
  • TDR Targets ID: 1647021
  • Name: 1H-indol-2-yl-(2-pyridin-3-yl-1,3-dithian-2-y l)methanol
  • MW: 342.478 | Formula: C18H18N2OS2
  • H donors: 2 H acceptors: 2 LogP: 3.04 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(C1(SCCCS1)c1cccnc1)c1cc2c([nH]1)cccc2
  • InChi: 1S/C18H18N2OS2/c21-17(16-11-13-5-1-2-7-15(13)20-16)18(22-9-4-10-23-18)14-6-3-8-19-12-14/h1-3,5-8,11-12,17,20-21H,4,9-10H2
  • InChiKey: MTRFKEHYLUTZOG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1H-indol-2-yl-[2-(3-pyridyl)-1,3-dithian-2-yl]methanol
  • NCI60_033313
  • 1H-Indol-2-yl(2-(3-pyridinyl)-1,3-dithian-2-yl)methanol
  • AIDS-151666
  • AIDS151666
  • NSC693034

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
Echinococcus granulosus Biotin lipoyl attachment 0.0124 0.0175 0.0175
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0481 0.1198 0.1198
Trypanosoma brucei acetyl-CoA carboxylase 0.3551 1 1
Echinococcus multilocularis Biotin lipoyl attachment 0.0124 0.0175 0.0175
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.0124 0.0175 0.0175
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.3551 1 1
Leishmania major acetyl-CoA carboxylase, putative 0.3551 1 1
Mycobacterium leprae Probable propyonyl-CoA carboxylase beta chain 4 AccD4 (Pccase) 0.0481 0.1198 0.2905
Mycobacterium leprae Probable propionyl-CoA carboxylase beta chain 5 AccD5 (PCCASE) (PROPANOYL-COA:CARBON DIOXIDE LIGASE) 0.0481 0.1198 0.2905
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0481 0.1198 0.172
Echinococcus granulosus dihydrolipoyllysine residue succinyltransferase 0.0124 0.0175 0.0175
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.1352 0.3696 0.3696
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E2 0.0124 0.0175 0.0175
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.1352 0.3696 0.5922
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.2569 0.7186 1
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0481 0.1198 0.1198
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0481 0.1198 0.3241
Mycobacterium tuberculosis Biotinylated protein TB7.3 0.0124 0.0175 0.0473
Leishmania major dihydrolipoamide branched chain transacylase, putative 0.0124 0.0175 0.0175
Trypanosoma brucei glutamine hydrolysing (not ammonia-dependent) carbomoyl phosphate synthase, putative 0.0306 0.0695 0.0529
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.1352 0.3696 1
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.0481 0.1198 0.1198
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.1352 0.3696 0.5922
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.1352 0.3696 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.1352 0.3696 0.3584
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0847 0.2246 0.2246
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.1352 0.3696 1
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0481 0.1198 0.3241
Toxoplasma gondii dihydrolipoyllysine-residue succinyltransferase component of oxoglutarate dehydrogenase 0.0124 0.0175 0.0175
Leishmania major dihydrolipoamide acetyltransferase precursorlike protein 0.0124 0.0175 0.0175
Leishmania major 2-oxoglutarate dehydrogenase, E2 component, dihydrolipoamide succinyltransferase, putative 0.0124 0.0175 0.0175
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0481 0.1198 0.3241
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.1352 0.3696 0.3696
Toxoplasma gondii biotin-requiring enzyme domain-containing protein 0.0124 0.0175 0.0175
Schistosoma mansoni pyruvate carboxylase 0.1352 0.3696 0.3696
Onchocerca volvulus 0.0098 0.01 0.5
Toxoplasma gondii carbamoylphosphate synthetase 0.0306 0.0695 0.0695
Schistosoma mansoni dihydrolipoamide succinyltransferase component of 2-oxoglutarate dehydrogenase 0.0124 0.0175 0.0175
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.1352 0.3696 0.3696
Leishmania major carboxylase, putative 0.1352 0.3696 0.3696
Toxoplasma gondii dihydrolipoamide acyltransferase, putative 0.0124 0.0175 0.0175
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.3551 1 1
Plasmodium falciparum carbamoyl phosphate synthetase 0.0306 0.0695 0.0742
Trypanosoma cruzi glutamine dependent carbamoyl-phosphate synthase, putative 0.0306 0.0695 0.0874
Mycobacterium tuberculosis DlaT, dihydrolipoamide acyltransferase, E2 component of pyruvate dehydrogenase 0.0124 0.0175 0.0473
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0481 0.1198 0.1198
Brugia malayi Carboxyl transferase domain containing protein 0.3426 0.9643 1
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.1352 0.3696 1
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0481 0.1198 0.172
Echinococcus multilocularis dihydrolipoyllysine residue succinyltransferase 0.0124 0.0175 0.0175
Mycobacterium leprae ACETYL/PROPIONYL-CoA CARBOXYLASE (BETA SUBUNIT) ACCD6 0.0481 0.1198 0.2905
Schistosoma mansoni alpha-glucosidase 0.0146 0.0238 0.0238
Echinococcus multilocularis lysosomal alpha glucosidase 0.017 0.0306 0.0306
Chlamydia trachomatis biotin carboxylase 0.1228 0.334 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.017 0.0306 0.0306
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.1352 0.3696 0.3584
Mycobacterium ulcerans branched-chain alpha-keto acid dehydrogenase subunit E2 0.0124 0.0175 0.0473
Schistosoma mansoni acetyl-CoA carboxylase 0.3551 1 1
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.1352 0.3696 1
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0481 0.1198 0.2905
Brugia malayi Glycosyl hydrolases family 31 protein 0.017 0.0306 0.0139
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.017 0.0306 0.0139
Echinococcus granulosus lysosomal alpha glucosidase 0.017 0.0306 0.0306
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.3426 0.9643 1
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.2569 0.7186 1
Mycobacterium tuberculosis Acetyl/propionyl-CoA carboxylase (beta subunit) AccD6 0.0481 0.1198 0.3241
Trypanosoma cruzi glutamine-dependent carbamoyl-phosphate synthetase, putative 0.0306 0.0695 0.0874
Wolbachia endosymbiont of Brugia malayi carbamoyl phosphate synthase large subunit 0.0306 0.0695 0.1476
Toxoplasma gondii pyruvate carboxylase 0.1352 0.3696 0.3696
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.0481 0.1198 0.1198
Trypanosoma brucei unspecified product 0.0889 0.2368 0.2232
Mycobacterium ulcerans hypothetical protein 0.0124 0.0175 0.0473
Leishmania major carbamoyl-phosphate synthase, putative 0.0306 0.0695 0.0695
Trypanosoma cruzi acetyl-CoA carboxylase 0.2198 0.6122 1
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0605 0.1555 0.5
Echinococcus granulosus dihydrolipoyllysine residue acetyltransferase 0.0124 0.0175 0.0175
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0481 0.1198 0.1198
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0306 0.0695 0.0695
Plasmodium vivax carbamoyl phosphate synthetase, putative 0.0306 0.0695 0.0742
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0481 0.1198 0.172
Mycobacterium ulcerans dihydrolipoamide acetyltransferase 0.0124 0.0175 0.0473
Echinococcus multilocularis dihydrolipoyllysine residue acetyltransferase 0.0124 0.0175 0.0175
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0481 0.1198 0.3241
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.1352 0.3696 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.1352 0.3696 1
Schistosoma mansoni dihydrolipoamide S-acetyltransferase 0.0124 0.0175 0.0175
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0481 0.1198 0.3241
Chlamydia trachomatis acetyl-coenzyme A carboxylase carboxyl transferase subunit beta 0.0481 0.1198 0.3233
Schistosoma mansoni aspartate carbamoyltransferase 0.0306 0.0695 0.0695
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0481 0.1198 0.1041
Treponema pallidum pyruvate carboxylase subunit B 0.0124 0.0175 0.5
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0481 0.1198 0.3241
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.3551 1 1
Mycobacterium tuberculosis Probable branched-chain keto acid dehydrogenase E2 component BkdC 0.0124 0.0175 0.0473
Mycobacterium ulcerans carbamoyl phosphate synthase large subunit 0.0306 0.0695 0.1879
Leishmania major dihydrolipoamide acetyltransferase precursor, putative 0.0124 0.0175 0.0175
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.1352 0.3696 0.3696
Toxoplasma gondii 2-oxo acid dehydrogenases acyltransferase (catalytic domain) domain-containing protein 0.0124 0.0175 0.0175
Mycobacterium ulcerans pyruvate carboxylase 0.1352 0.3696 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.1352 0.3696 0.3696
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.0124 0.0175 0.0175
Mycobacterium tuberculosis Probable propionyl-CoA carboxylase beta chain 5 AccD5 (pccase) (propanoyl-CoA:carbon dioxide ligase) 0.0481 0.1198 0.3241
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0306 0.0695 0.0695
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0605 0.1555 0.5
Schistosoma mansoni alpha-glucosidase 0.0146 0.0238 0.0238

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.599 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) -4.581 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) -4.449 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) -4.361 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
GI50 (functional) -4.282 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) -4.063 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.059 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.003 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 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 DU-145 Prostate 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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