Detailed information for compound 1592210

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 427.475 | Formula: C24H17N3O3S
  • H donors: 1 H acceptors: 3 LogP: 4.92 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)sc(n2)n1c(/C=C/c2ccccc2O)nc2c(c1=O)cccc2
  • InChi: 1S/C24H17N3O3S/c1-30-16-11-12-19-21(14-16)31-24(26-19)27-22(13-10-15-6-2-5-9-20(15)28)25-18-8-4-3-7-17(18)23(27)29/h2-14,28H,1H3/b13-10+
  • InChiKey: XHOQYWUNVZZTNR-JLHYYAGUSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Mycobacterium tuberculosis Conserved hypothetical protein 0.0156 0.2038 0.5
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.0687 1 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0322 0.4536 1
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0347 0.4906 0.4906
Echinococcus granulosus microsomal glutathione S transferase 3 0.0116 0.1453 0.1453
Echinococcus multilocularis protein patched 0.0283 0.3945 0.3945
Echinococcus multilocularis sterol regulatory element binding protein 0.0283 0.3945 0.3945
Echinococcus multilocularis microsomal glutathione S transferase 3 0.0116 0.1453 0.1453
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0283 0.3945 0.3945
Echinococcus granulosus Protein patched homolog 1 0.0283 0.3945 0.3945
Leishmania major mitochondrial DNA polymerase beta 0.0295 0.4132 0.2843
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0283 0.3945 0.3945
Onchocerca volvulus 0.002 0 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0295 0.4132 0.3932
Schistosoma mansoni microsomal glutathione s-transferase 0.0116 0.1453 0.1453
Onchocerca volvulus Protein ultraspiracle homolog 0.002 0 0.5
Toxoplasma gondii MAPEG family protein 0.0116 0.1453 1
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0347 0.4906 0.4906
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0322 0.4536 1
Echinococcus granulosus Niemann Pick C1 protein 0.0283 0.3945 0.3945
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.014 0.1801 0.1522
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.0687 1 1
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0322 0.4536 0.5
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.014 0.1801 0.1522
Loa Loa (eye worm) hypothetical protein 0.0687 1 1
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.0687 1 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0295 0.4132 0.3932
Echinococcus granulosus nuclear factor of activated T cells 5 0.0072 0.0786 0.0786
Echinococcus multilocularis Niemann Pick C1 protein 0.0283 0.3945 0.3945
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0295 0.4132 0.3932
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.0687 1 1
Schistosoma mansoni patched 1 0.0283 0.3945 0.3945
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0072 0.0786 0.0786
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0347 0.4906 0.4906
Loa Loa (eye worm) hypothetical protein 0.0283 0.3945 0.3945
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0347 0.4906 0.4906
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.0687 1 1
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.0687 1 1
Schistosoma mansoni membrane associated proteins in eicosanoid and glutathione metabolism family member 0.0508 0.7326 0.7326
Onchocerca volvulus Bile acid receptor homolog 0.002 0 0.5
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0687 1 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0051 0.0466 0.0141
Echinococcus granulosus sterol regulatory element binding protein 0.0283 0.3945 0.3945
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.002 0 0.5
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0687 1 1
Echinococcus multilocularis protein dispatched 1 0.0283 0.3945 0.3945
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0347 0.4906 0.4906
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0322 0.4536 1
Brugia malayi CHE-14 protein 0.0283 0.3945 0.3945

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.77 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) -4.705 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) -4.363 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) -4.322 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) -4.216 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) -4.19 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) -4.145 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 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 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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