Detailed information for compound 1629180

Basic information

Technical information
  • TDR Targets ID: 1629180
  • Name: NCI60_026761
  • MW: 331.346 | Formula: C15H13N3O4S
  • H donors: 0 H acceptors: 4 LogP: 2.52 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][N+](=O)c1ccc2c(c1)S(=O)(=O)N1N2CCc2c(C1)cccc2
  • InChi: 1S/C15H13N3O4S/c19-18(20)13-5-6-14-15(9-13)23(21,22)17-10-12-4-2-1-3-11(12)7-8-16(14)17/h1-6,9H,7-8,10H2
  • InChiKey: LNKWMYMEDLAPTB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(Hydroxy(oxido)amino)-12,13-dihydro-7H-[1,2,3]benzothiadiazolo[2,3-b][2,3]benzodiazepine 5,5-dioxide
  • AIDS-146961
  • AIDS146961
  • NSC675818

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
Trichomonas vaginalis PIKK family atypical protein kinase 0.1075 0.4975 0.4909
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0224 0.0294 0.0188
Trichomonas vaginalis PIKK family atypical protein kinase 0.1479 0.7201 0.7164
Trichomonas vaginalis PIKK family atypical protein kinase 0.1988 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.1479 0.7201 0.7164
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0378 0.1142 0.1046
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0378 0.1142 0.0874
Trichomonas vaginalis PIKK family atypical protein kinase 0.1335 0.6404 0.6357
Toxoplasma gondii target of rapamycin (TOR), putative 0.1479 0.7201 1
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0309 0.076 0.011
Trichomonas vaginalis PIKK family atypical protein kinase 0.1582 0.7765 0.7736
Echinococcus granulosus PIK kinase FAT and Armadillo domain containing protein 0.029 0.0658 0.0556
Trichomonas vaginalis PIKK family atypical protein kinase 0.1075 0.4975 0.4909
Echinococcus multilocularis PIK kinase, FAT and Armadillo domain containing protein 0.029 0.0658 0.0556
Trypanosoma brucei target of rapamycin kinase 3, putative 0.1584 0.7774 0.7487
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0669 0.274 0.2228
Trichomonas vaginalis PIKK family atypical protein kinase 0.0378 0.1142 0.1027
Trichomonas vaginalis PIKK family atypical protein kinase 0.1698 0.8403 0.8382
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0378 0.1142 0.1046
Loa Loa (eye worm) phosphatidylinositol 3 0.1988 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.1988 1 1
Loa Loa (eye worm) hypothetical protein 0.0405 0.1287 0.1192
Brugia malayi FAT domain containing protein 0.029 0.0658 0.0556
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0669 0.274 0.266
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.1988 1 1
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.1988 1 1
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0942 0.4242 0.35
Trichomonas vaginalis PIKK family atypical protein kinase 0.1582 0.7765 0.7736
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0378 0.1142 0.0874
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.1988 1 1
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0669 0.274 0.1803
Loa Loa (eye worm) hypothetical protein 0.0378 0.1142 0.1046
Loa Loa (eye worm) hypothetical protein 0.0247 0.0422 0.0317
Trypanosoma cruzi target of rapamycin kinase 3 0.1584 0.7774 0.7706
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.1988 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0421 0.1378 0.1266
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.1988 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.1479 0.7201 0.7164
Trichomonas vaginalis PIKK family atypical protein kinase 0.1479 0.7201 0.7164
Trichomonas vaginalis PIKK family atypical protein kinase 0.1189 0.5604 0.5546
Loa Loa (eye worm) hypothetical protein 0.0421 0.1378 0.1284
Trichomonas vaginalis PIKK family atypical protein kinase 0.1073 0.4966 0.49
Trichomonas vaginalis PIKK family atypical protein kinase 0.1177 0.5539 0.5481
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0669 0.274 0.2519
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.1988 1 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0669 0.274 0.266
Loa Loa (eye worm) hypothetical protein 0.029 0.0658 0.0556
Trichomonas vaginalis PIKK family atypical protein kinase 0.1479 0.7201 0.7164
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0224 0.0294 0.0294
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0378 0.1142 0.0519
Trichomonas vaginalis PIKK family atypical protein kinase 0.1292 0.6168 0.6118
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0247 0.0422 0.0131
Trichomonas vaginalis PIKK family atypical protein kinase 0.0669 0.274 0.2645
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.1988 1 1
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0669 0.274 0.2519
Echinococcus granulosus serine:threonine protein kinase SMG1 0.0378 0.1142 0.1046
Trichomonas vaginalis PIKK family atypical protein kinase 0.0536 0.2007 0.1903
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.1988 1 1
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0224 0.0294 0.0168
Trichomonas vaginalis PIKK family atypical protein kinase 0.1582 0.7765 0.7736
Echinococcus multilocularis serine protein kinase ATM 0.0378 0.1142 0.1046
Trichomonas vaginalis PIKK family atypical protein kinase 0.0247 0.0422 0.0297
Trichomonas vaginalis PIKK family atypical protein kinase 0.0669 0.274 0.2645
Trichomonas vaginalis PIKK family atypical protein kinase 0.0669 0.274 0.2645
Loa Loa (eye worm) phosphatidylinositol 3 0.0289 0.0652 0.055
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0378 0.1142 0.1046
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0669 0.274 0.1803
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.1988 1 1
Schistosoma mansoni fkbp-rapamycin associated protein 0.0378 0.1142 0.0519
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0827 0.3613 0.279
Trichomonas vaginalis PIKK family atypical protein kinase 0.1988 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0378 0.1142 0.1027
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.1988 1 1
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0669 0.274 0.266
Trichomonas vaginalis PIKK family atypical protein kinase 0.0669 0.274 0.2645
Trichomonas vaginalis PIKK family atypical protein kinase 0.0669 0.274 0.2645
Trichomonas vaginalis PIKK family atypical protein kinase 0.1189 0.5604 0.5546
Trichomonas vaginalis PIKK family atypical protein kinase 0.0378 0.1142 0.1027
Trichomonas vaginalis PIKK family atypical protein kinase 0.1073 0.4966 0.49
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0669 0.274 0.266
Echinococcus granulosus serine protein kinase ATM 0.0378 0.1142 0.1046
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0224 0.0294 0.0168
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0421 0.1378 0.039
Trichomonas vaginalis PIKK family atypical protein kinase 0.1177 0.5539 0.5481
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0224 0.0294 0.0168
Trichomonas vaginalis PIKK family atypical protein kinase 0.1075 0.4975 0.4909
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.1584 0.7774 0.6934
Trichomonas vaginalis PIKK family atypical protein kinase 0.1582 0.7765 0.7736
Trichomonas vaginalis conserved hypothetical protein 0.029 0.0658 0.0536
Trichomonas vaginalis PIKK family atypical protein kinase 0.1073 0.4966 0.49
Trichomonas vaginalis PIKK family atypical protein kinase 0.1189 0.5604 0.5546
Giardia lamblia GTOR 0.1988 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0247 0.0422 0.0297
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0309 0.076 0.0659
Trichomonas vaginalis PIKK family atypical protein kinase 0.1582 0.7765 0.7736
Entamoeba histolytica Phosphatidylinositol 3- and 4-kinase family 0.0378 0.1142 0.1142
Entamoeba histolytica hypothetical protein 0.0378 0.1142 0.1142
Entamoeba histolytica hypothetical protein 0.0205 0.0186 0.0186
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.1988 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.1479 0.7201 0.7164
Entamoeba histolytica protein kinase rad3, putative 0.0378 0.1142 0.1142
Trichomonas vaginalis PIKK family atypical protein kinase 0.1479 0.7201 0.7164
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0309 0.076 0.0659
Trichomonas vaginalis PIKK family atypical protein kinase 0.1075 0.4975 0.4909
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0205 0.0186 0.0186

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.264 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) -4.206 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 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 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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