Detailed information for compound 1457508

Basic information

Technical information
  • TDR Targets ID: 1457508
  • Name: K788-8580
  • MW: 509.016 | Formula: C27H25ClN2O4S
  • H donors: 0 H acceptors: 4 LogP: 4.6 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1cccc(c1)CN1C(=O)c2ccccc2S(=O)(=O)c2c1cc(cc2)C(=O)N1CCCCCC1
  • InChi: 1S/C27H25ClN2O4S/c28-21-9-7-8-19(16-21)18-30-23-17-20(26(31)29-14-5-1-2-6-15-29)12-13-25(23)35(33,34)24-11-4-3-10-22(24)27(30)32/h3-4,7-13,16-17H,1-2,5-6,14-15,18H2
  • InChiKey: FSRLVPVHTLPMHE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • NCGC00140592-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tumor protein p53 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
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
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.005 0.0703 1
Schistosoma mansoni hypothetical protein 0.0067 0.1065 0.1461
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0186 0.2462
Brugia malayi TAR-binding protein 0.0271 0.5354 0.5354
Loa Loa (eye worm) acetyltransferase 0.0169 0.3204 0.3192
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0211 0.4098 0.4087
Leishmania major GTP-binding protein, putative 0.0025 0.018 0.7542
Echinococcus granulosus importin subunit beta 1 0.0034 0.0366 0.0424
Loa Loa (eye worm) transcription factor SMAD2 0.0493 1 1
Plasmodium vivax histone acetyltransferase GCN5, putative 0.005 0.0703 1
Schistosoma mansoni smad1 5 8 and 0.0034 0.0365 0.0485
Brugia malayi Calcitonin receptor-like protein seb-1 0.0211 0.4098 0.4098
Echinococcus multilocularis tar DNA binding protein 0.0271 0.5354 0.6501
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0186 0.4847
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0027 0.0232 0.1009
Trypanosoma cruzi importin beta-1 subunit, putative 0.0027 0.0232 1
Echinococcus granulosus GTP binding nuclear protein Ran 0.0025 0.018 0.0197
Loa Loa (eye worm) MH2 domain-containing protein 0.0493 1 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.005 0.0033
Onchocerca volvulus 0.006 0.0914 0.5
Echinococcus multilocularis tumor protein p63 0.0408 0.8226 1
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0186 0.2462
Echinococcus granulosus Smad4 0.0034 0.0365 0.0423
Brugia malayi RNA, U transporter 1 0.0095 0.1665 0.1665
Brugia malayi MH2 domain containing protein 0.0034 0.0365 0.0365
Schistosoma mansoni tar DNA-binding protein 0.0271 0.5354 0.7444
Schistosoma mansoni tar DNA-binding protein 0.0271 0.5354 0.7444
Brugia malayi MH1 domain containing protein 0.0019 0.005 0.005
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0034 0.0365 0.0485
Entamoeba histolytica acetyltransferase, GNAT family 0.0046 0.0616 1
Brugia malayi MH1 domain containing protein 0.0019 0.005 0.005
Echinococcus granulosus histone acetyltransferase KAT2B 0.005 0.0703 0.0835
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0025 0.018 0.2707
Loa Loa (eye worm) RNA binding protein 0.0271 0.5354 0.5346
Echinococcus multilocularis snurportin 1 0.0359 0.7187 0.8733
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0025 0.018 0.7542
Brugia malayi MH2 domain containing protein 0.0034 0.0365 0.0365
Brugia malayi Latrophilin receptor protein 2 0.0067 0.1065 0.1065
Echinococcus granulosus tar DNA binding protein 0.0271 0.5354 0.6501
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0186 0.282
Schistosoma mansoni hypothetical protein 0.0067 0.1065 0.1461
Brugia malayi hypothetical protein 0.0025 0.0186 0.0186
Loa Loa (eye worm) Smad1 0.0034 0.0365 0.0348
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.005 0.0703 1
Schistosoma mansoni eyes absent homolog 0.0103 0.1815 0.2507
Schistosoma mansoni hypothetical protein 0.0144 0.2694 0.3733
Schistosoma mansoni Smad4 0.0034 0.0365 0.0485
Schistosoma mansoni tar DNA-binding protein 0.0271 0.5354 0.7444
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.005 0.0703 1
Echinococcus multilocularis smad 0.0034 0.0365 0.0423
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0025 0.018 0.2364
Loa Loa (eye worm) MH2 domain-containing protein 0.0034 0.0365 0.0348
Loa Loa (eye worm) MH1 domain-containing protein 0.0034 0.0365 0.0348
Schistosoma mansoni ran 0.0025 0.018 0.0226
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0186 0.282
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0034 0.0365 0.0423
Echinococcus granulosus TGF beta signal transducer SmadC 0.0034 0.0365 0.0423
Loa Loa (eye worm) hypothetical protein 0.0144 0.2694 0.2681
Loa Loa (eye worm) nuclear factor I 0.0019 0.005 0.0033
Schistosoma mansoni hypothetical protein 0.0067 0.1065 0.1461
Trypanosoma brucei importin beta-1 subunit, putative 0.0034 0.0366 1
Loa Loa (eye worm) TAR-binding protein 0.0271 0.5354 0.5346
Schistosoma mansoni tar DNA-binding protein 0.0271 0.5354 0.7444
Plasmodium falciparum importin beta, putative 0.0034 0.0366 0.5818
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0027 0.0232 0.1009
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0271 0.5354 0.5346
Brugia malayi Smad1 0.0034 0.0365 0.0365
Schistosoma mansoni cellular tumor antigen P53 0.006 0.0914 0.1251
Echinococcus granulosus mothers against decapentaplegic 5 0.0034 0.0365 0.0423
Loa Loa (eye worm) hypothetical protein 0.0103 0.1815 0.1801
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0025 0.018 0.018
Schistosoma mansoni tar DNA-binding protein 0.0271 0.5354 0.7444
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0169 0.3204 0.4445
Brugia malayi MH1 domain containing protein 0.0034 0.0365 0.0365
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0186 0.7855
Echinococcus granulosus histone acetyltransferase KAT2B 0.0164 0.3105 0.3761
Schistosoma mansoni hypothetical protein 0.0359 0.7187 1
Toxoplasma gondii HEAT repeat-containing protein 0.0034 0.0366 0.5081
Schistosoma mansoni hypothetical protein 0.0067 0.1065 0.1461
Brugia malayi isocitrate dehydrogenase 0.0017 0.0018 0.0018
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0067 0.1065 0.1065
Brugia malayi acetyltransferase, GNAT family protein 0.0169 0.3204 0.3204
Schistosoma mansoni ran 0.0025 0.018 0.0226
Plasmodium falciparum histone acetyltransferase GCN5 0.0046 0.0616 1
Echinococcus granulosus snurportin 1 0.0359 0.7187 0.8733
Schistosoma mansoni smad 0.0034 0.0365 0.0485
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0067 0.1065 0.1276
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0025 0.018 0.4654
Schistosoma mansoni smad1 5 8 and 0.0034 0.0365 0.0485
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0025 0.018 0.0197
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0017 0.0018 0.5
Echinococcus multilocularis GPCR, family 2 0.0067 0.1065 0.1276
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0025 0.018 0.2364
Loa Loa (eye worm) latrophilin receptor protein 2 0.0067 0.1065 0.1049
Schistosoma mansoni smad1 5 8 and 0.0034 0.0365 0.0485
Echinococcus granulosus GPCR family 2 0.0067 0.1065 0.1276
Loa Loa (eye worm) hypothetical protein 0.0067 0.1065 0.1049
Plasmodium vivax importin-beta 2, putative 0.0034 0.0366 0.5081
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0186 0.7855
Loa Loa (eye worm) hypothetical protein 0.0034 0.0366 0.0349
Echinococcus multilocularis mothers against decapentaplegic 5 0.0034 0.0365 0.0423
Leishmania major hypothetical protein, conserved 0.0025 0.0186 0.7855
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0025 0.018 0.7542
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0169 0.3204 0.3882
Schistosoma mansoni importin beta-1 0.0034 0.0366 0.0486
Loa Loa (eye worm) hypothetical protein 0.0211 0.4098 0.4087
Entamoeba histolytica hypothetical protein 0.0027 0.0232 0.121
Giardia lamblia Histone acetyltransferase GCN5 0.0046 0.0616 1
Leishmania major importin beta-1 subunit, putative 0.0027 0.0232 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0914 0.0899
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0067 0.1065 0.1276
Loa Loa (eye worm) hypothetical protein 0.0025 0.0186 0.0169
Brugia malayi RNA recognition motif domain containing protein 0.0271 0.5354 0.5354
Echinococcus multilocularis importin subunit beta 1 0.0034 0.0366 0.0424
Trypanosoma brucei importin beta-1 subunit, putative 0.0034 0.0366 1
Echinococcus granulosus tumor protein p63 0.0408 0.8226 1
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0359 0.7187 0.7182
Brugia malayi Importin beta-1 subunit 0.0034 0.0366 0.0366
Loa Loa (eye worm) hypothetical protein 0.0103 0.1815 0.1801
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0025 0.018 0.0162
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0211 0.4098 0.4098
Brugia malayi latrophilin 2 splice variant baaae 0.0144 0.2694 0.2694
Brugia malayi MH1 domain containing protein 0.0034 0.0365 0.0365
Brugia malayi RNA binding protein 0.0271 0.5354 0.5354
Brugia malayi hypothetical protein 0.0103 0.1815 0.1815
Trichomonas vaginalis importin beta-1, putative 0.0027 0.0232 0.1009
Brugia malayi Isocitrate dehydrogenase 0.0017 0.0018 0.0018
Echinococcus multilocularis Smad4 0.0034 0.0365 0.0423
Trichomonas vaginalis bromodomain-containing protein, putative 0.005 0.0703 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0067 0.1065 0.1276
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0067 0.1065 0.1276
Echinococcus granulosus smad 0.0034 0.0365 0.0423

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (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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