Detailed information for compound 1612600

Basic information

Technical information
  • TDR Targets ID: 1612600
  • Name: NSC648779
  • MW: 503.566 | Formula: C28H25NO6S
  • H donors: 0 H acceptors: 3 LogP: 4.14 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: N#Cc1cccc(c1)OC(=O)CC1Cc2cc(OC)c(c(c2c2c1cc(=O)c(cc2)SC)OC)OC
  • InChi: 1S/C28H25NO6S/c1-32-23-12-18-11-17(13-25(31)35-19-7-5-6-16(10-19)15-29)21-14-22(30)24(36-4)9-8-20(21)26(18)28(34-3)27(23)33-2/h5-10,12,14,17H,11,13H2,1-4H3
  • InChiKey: YWIZEUWFWOOXOJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • NCI60_016964

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 carbonic anhydrase-related 0.0027 0.044 0.0395
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0065 0.1704 0.1704
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0065 0.1704 0.1704
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0017 0.0105 0.0077
Loa Loa (eye worm) hypothetical protein 0.0027 0.044 0.044
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0119 0.3552 0.4076
Echinococcus multilocularis Aminotransferase class III 0.0021 0.0235 0.0235
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0063 0.1639 0.3588
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0017 0.0105 0.0077
Brugia malayi nuclear hormone receptor 0.0017 0.0105 0.0077
Schistosoma mansoni serine/threonine protein kinase 0.0159 0.4893 0.5661
Echinococcus multilocularis carbonic anhydrase 0.0027 0.044 0.044
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0017 0.0105 0.5
Schistosoma mansoni carbonic anhydrase 0.0027 0.044 0.0395
Mycobacterium ulcerans NAD-dependent aldehyde dehydrogenase AldA 0.0031 0.0569 0.0401
Mycobacterium leprae PROBABLE SUCCINATE-SEMIALDEHYDE DEHYDROGENASE [NADP+] DEPENDENT (SSDH) GABD 0.0031 0.0569 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0027 0.044 0.044
Brugia malayi Nuclear hormone receptor-like 1 0.0017 0.0105 0.0077
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0027 0.044 0.0412
Entamoeba histolytica protein kinase, putative 0.031 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0017 0.0105 0.0105
Mycobacterium tuberculosis Probable L-lysine-epsilon aminotransferase Lat (L-lysine aminotransferase) (lysine 6-aminotransferase) 0.0237 0.7542 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0017 0.0105 0.0077
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.1639 0.1686
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0017 0.0105 0.0105
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0119 0.3552 0.3534
Schistosoma mansoni carbonic anhydrase-related 0.0027 0.044 0.0395
Loa Loa (eye worm) hypothetical protein 0.0017 0.0105 0.0105
Onchocerca volvulus Protein ultraspiracle homolog 0.0017 0.0105 0.5
Loa Loa (eye worm) hypothetical protein 0.0027 0.044 0.044
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0072 0.1956 0.1956
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0021 0.0235 0.0154
Echinococcus multilocularis carbonic anhydrase 0.0027 0.044 0.044
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0017 0.0105 0.0077
Brugia malayi Succinate semialdehyde dehydrogenase, mitochondrial precursor 0.0031 0.0569 0.0542
Schistosoma mansoni glutaminase 0.0267 0.8563 1
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0065 0.1704 0.189
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0017 0.0105 0.0105
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0017 0.0105 0.0105
Mycobacterium ulcerans L-lysine aminotransferase 0.0237 0.7542 0.8774
Echinococcus multilocularis transcription factor Dp 1 0.0037 0.0784 0.0784
Loa Loa (eye worm) hypothetical protein 0.0017 0.0105 0.0105
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.1639 0.1814
Echinococcus granulosus carbonic anhydrase 0.0027 0.044 0.044
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0021 0.0235 0.5
Echinococcus granulosus nuclear factor of activated T cells 5 0.0072 0.1956 0.1956
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0017 0.0105 0.0105
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0017 0.0105 0.0105
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0017 0.0105 0.0105
Echinococcus granulosus carbonic anhydrase 0.0027 0.044 0.044
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0017 0.0105 0.0105
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0017 0.0105 0.0105
Toxoplasma gondii NADP-dependent succinate-semialdehyde dehydrogenase 0.0031 0.0569 0.2375
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0119 0.3552 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0119 0.3552 0.3534
Plasmodium falciparum carbonic anhydrase 0.0027 0.044 1
Mycobacterium ulcerans NAD-dependent aldehyde dehydrogenase AldA 0.0031 0.0569 0.0401
Toxoplasma gondii hypothetical protein 0.0027 0.044 0.1455
Echinococcus granulosus ornithine aminotransferase 0.0021 0.0235 0.0235
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0063 0.1639 0.1639
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0017 0.0105 0.0077
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0017 0.0105 0.0077
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0017 0.0105 0.0105
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0065 0.1704 0.3805
Entamoeba histolytica protein kinase, putative 0.031 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0017 0.0105 0.0077
Echinococcus granulosus transcription factor Dp 1 0.0037 0.0784 0.0784
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0119 0.3552 0.3552
Loa Loa (eye worm) glutaminase 2 0.0267 0.8563 0.8563
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0027 0.044 0.0412
Echinococcus granulosus ecdysone induced protein 78C 0.0017 0.0105 0.0105
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0119 0.3552 1
Echinococcus multilocularis ornithine aminotransferase 0.0021 0.0235 0.0235
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0065 0.1704 0.1704
Echinococcus granulosus serine:threonine protein kinase:endoribonuclease 0.031 1 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0105 0.0105
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0065 0.1704 0.3805
Brugia malayi photoreceptor-specific nuclear receptor 0.0017 0.0105 0.0077
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0017 0.0105 0.0077
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0065 0.1704 0.3805
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0017 0.0105 0.0105
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 0.0031 0.0569 0.0457
Brugia malayi steroid hormone receptor 0.0017 0.0105 0.0077
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0017 0.0105 0.0105
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0017 0.0105 0.0077
Echinococcus multilocularis succinate semialdehyde dehydrogenase 0.0031 0.0569 0.0569
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0017 0.0105 0.0105
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0017 0.0105 0.0105
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0017 0.0105 0.0077
Toxoplasma gondii aldehyde dehydrogenase 0.0063 0.1639 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0017 0.0105 0.0105
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0119 0.3552 0.4076
Leishmania major carbonic anhydrase-like protein 0.0119 0.3552 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0105 0.0105
Trichomonas vaginalis serine threonine-protein kinase, putative 0.0158 0.486 0.5554
Schistosoma mansoni carbonic anhydrase-related 0.0027 0.044 0.0395
Schistosoma mansoni hypothetical protein 0.0027 0.044 0.0395
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.1639 0.1686
Echinococcus granulosus carbonic anhydrase 0.0027 0.044 0.044
Echinococcus multilocularis carbonic anhydrase II 0.0119 0.3552 0.3552
Echinococcus granulosus succinate semialdehyde dehydrogenase 0.0031 0.0569 0.0569
Echinococcus granulosus Aminotransferase class III 0.0021 0.0235 0.0235
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0065 0.1704 0.3805
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0017 0.0105 0.0105
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0027 0.044 0.0412
Echinococcus multilocularis ornithine aminotransferase 0.0021 0.0235 0.0235
Loa Loa (eye worm) IRE protein kinase 0.031 1 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0063 0.1639 0.1639
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0017 0.0105 0.0077
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.1639 0.1686
Mycobacterium ulcerans glutaminase 0.0267 0.8563 1
Trypanosoma brucei carbonic anhydrase-like protein 0.0119 0.3552 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0027 0.044 0.0412
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0017 0.0105 0.0077
Mycobacterium tuberculosis Probable aldehyde dehydrogenase NAD dependent AldA (aldehyde dehydrogenase [NAD+]) 0.0031 0.0569 0.0457
Echinococcus multilocularis serine:threonine protein kinase:endoribonuclease 0.031 1 1
Echinococcus granulosus FTZ F1 alpha 0.0017 0.0105 0.0105
Loa Loa (eye worm) steroid hormone receptor 0.0017 0.0105 0.0105
Loa Loa (eye worm) hypothetical protein 0.0017 0.0105 0.0105
Loa Loa (eye worm) hypothetical protein 0.0031 0.0569 0.0569
Echinococcus multilocularis FTZ F1 alpha 0.0017 0.0105 0.0105
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0017 0.0105 0.0105
Echinococcus multilocularis thyroid hormone receptor alpha 0.0017 0.0105 0.0105
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0017 0.0105 0.0105
Echinococcus multilocularis succinate semialdehyde dehydrogenase 0.0031 0.0569 0.0569
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0063 0.1639 0.1922
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0017 0.0105 0.0105
Echinococcus granulosus carbonic anhydrase II 0.0119 0.3552 0.3552
Trichomonas vaginalis conserved hypothetical protein 0.0158 0.486 0.5554
Loa Loa (eye worm) hypothetical protein 0.0027 0.044 0.044
Loa Loa (eye worm) hypothetical protein 0.0017 0.0105 0.0105
Brugia malayi nuclear receptor NHR-88 0.0017 0.0105 0.0077
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0017 0.0105 0.0105
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0027 0.044 0.0412
Onchocerca volvulus Bile acid receptor homolog 0.0017 0.0105 0.5
Echinococcus multilocularis carbonic anhydrase 0.0027 0.044 0.044
Brugia malayi ecdysteroid receptor 0.0017 0.0105 0.0077
Plasmodium vivax ornithine aminotransferase, putative 0.0021 0.0235 0.5
Loa Loa (eye worm) hypothetical protein 0.0017 0.0105 0.0105
Brugia malayi glutaminase DH11.1 0.0267 0.8563 0.8559
Loa Loa (eye worm) hypothetical protein 0.0017 0.0105 0.0105
Loa Loa (eye worm) glutaminase 0.0267 0.8563 0.8563
Onchocerca volvulus 0.0017 0.0105 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.1639 0.1814
Mycobacterium ulcerans succinate-semialdehyde dehydrogenase 0.0031 0.0569 0.0401
Brugia malayi Steroid receptor seven-up type 2 0.0017 0.0105 0.0077
Schistosoma mansoni succinate semialdehyde dehydrogenase 0.0031 0.0569 0.0548
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0237 0.7542 0.7535
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0065 0.1704 0.168
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0017 0.0105 0.0077
Loa Loa (eye worm) hypothetical protein 0.0031 0.0569 0.0569
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0017 0.0105 0.0105
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0021 0.0235 0.5
Trichomonas vaginalis glutaminase, putative 0.0267 0.8563 1
Loa Loa (eye worm) carbonic anhydrase 3 0.0119 0.3552 0.3552

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -6.756 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) -6.656 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) -6.596 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) -6.505 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) -6.343 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) -6.319 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) -6.227 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) -5.778 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) -5.637 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

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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