Detailed information for compound 1628062

Basic information

Technical information
  • TDR Targets ID: 1628062
  • Name: 2-(benzenecarbothioyl)isoindole-1,3-dione
  • MW: 267.302 | Formula: C15H9NO2S
  • H donors: 0 H acceptors: 2 LogP: 2.94 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=C(N1C(=O)c2c(C1=O)cccc2)c1ccccc1
  • InChi: 1S/C15H9NO2S/c17-13-11-8-4-5-9-12(11)14(18)16(13)15(19)10-6-2-1-3-7-10/h1-9H
  • InChiKey: CIACEMHQWFIMTG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(benzenecarbothioyl)isoindoline-1,3-dione
  • 2-(phenyl-thioxomethyl)isoindoline-1,3-dione
  • 2-(thiobenzoyl)isoindoline-1,3-quinone
  • 2-phenylcarbothioylisoindole-1,3-dione
  • NSC715146
  • NCI60_039784

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
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0541 0.0336 0.0336
Brugia malayi Trypsin family protein 0.0541 0.0336 0.0352
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0808 0.197 0.3894
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0808 0.197 0.5
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0808 0.197 0.5
Brugia malayi Carboxyl transferase domain containing protein 0.2046 0.9546 1
Onchocerca volvulus 0.0541 0.0336 1
Schistosoma mansoni pyruvate carboxylase 0.0808 0.197 0.197
Toxoplasma gondii PAN domain-containing protein 0.1487 0.6125 0.6125
Leishmania major carboxylase, putative 0.0808 0.197 0.197
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0808 0.197 0.5
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0808 0.197 0.197
Toxoplasma gondii pyruvate carboxylase 0.0808 0.197 0.197
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0808 0.197 0.5
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0808 0.197 0.1741
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.1535 0.6416 1
Mycobacterium ulcerans pyruvate carboxylase 0.0808 0.197 0.5
Trypanosoma cruzi acetyl-CoA carboxylase 0.1313 0.5059 1
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0808 0.197 0.5
Leishmania major acetyl-CoA carboxylase, putative 0.2121 1 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0808 0.197 0.1741
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0808 0.197 0.5
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0808 0.197 0.5
Chlamydia trachomatis biotin carboxylase 0.0733 0.1516 0.5
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0808 0.197 0.197
Loa Loa (eye worm) hypothetical protein 0.0541 0.0336 0.0352
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0808 0.197 0.3894
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.2046 0.9546 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0808 0.197 0.197
Trypanosoma brucei acetyl-CoA carboxylase 0.2121 1 1
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.2121 1 1
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.2121 1 1
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0808 0.197 0.197
Schistosoma mansoni acetyl-CoA carboxylase 0.2121 1 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0541 0.0336 0.0336
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.2121 1 1
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0808 0.197 0.197
Loa Loa (eye worm) hypothetical protein 0.0541 0.0336 0.0352
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.1535 0.6416 1
Toxoplasma gondii PAN domain-containing protein 0.1487 0.6125 0.6125

Activities

Activity type Activity value Assay description Source 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 ACHN 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 UO-31 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 HL-60(TB) Leukemia 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 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 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 SK-MEL-5 Melanoma 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 MALME-3M 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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