Detailed information for compound 1372988

Basic information

Technical information
  • TDR Targets ID: 1372988
  • Name: BAS 05511758
  • MW: 426.485 | Formula: C22H22N2O5S
  • H donors: 1 H acceptors: 3 LogP: 3.2 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(CCNC(=O)CN2c3cccc4c3c(S2(=O)=O)ccc4)ccc1OC
  • InChi: 1S/C22H22N2O5S/c1-28-18-10-9-15(13-19(18)29-2)11-12-23-21(25)14-24-17-7-3-5-16-6-4-8-20(22(16)17)30(24,26)27/h3-10,13H,11-12,14H2,1-2H3,(H,23,25)
  • InChiKey: KGAXUXYWPCXXJD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • Oprea1_264273
  • ZINC00794826

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens karyopherin (importin) beta 1 No references
Homo sapiens snurportin 1 No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens RAN, member RAS oncogene family No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma congolense GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
Schistosoma mansoni ran Get druggable targets OG5_127514 All targets in OG5_127514
Neospora caninum GTP-binding nuclear protein Ran, related Get druggable targets OG5_127514 All targets in OG5_127514
Toxoplasma gondii HEAT repeat-containing protein Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma cruzi importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma brucei gambiense GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
Candida albicans Ran, Ras family GTP-binding protein Get druggable targets OG5_127514 All targets in OG5_127514
Brugia malayi RNA, U transporter 1 Get druggable targets OG5_131808 All targets in OG5_131808
Trypanosoma brucei gambiense importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 Get druggable targets OG5_127514 All targets in OG5_127514
Entamoeba histolytica hypothetical protein Get druggable targets OG5_127843 All targets in OG5_127843
Echinococcus granulosus snurportin 1 Get druggable targets OG5_131808 All targets in OG5_131808
Cryptosporidium parvum GTP-binding nuclear protein ran/tc4 Get druggable targets OG5_127514 All targets in OG5_127514
Trichomonas vaginalis Importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Schistosoma japonicum Importin subunit beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 Get druggable targets OG5_127514 All targets in OG5_127514
Leishmania infantum GTP-binding protein, putative Get druggable targets OG5_127514 All targets in OG5_127514
Plasmodium vivax importin-beta 2, putative Get druggable targets OG5_127843 All targets in OG5_127843
Brugia malayi Importin beta-1 subunit Get druggable targets OG5_127843 All targets in OG5_127843
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 Get druggable targets OG5_127514 All targets in OG5_127514
Echinococcus multilocularis snurportin 1 Get druggable targets OG5_131808 All targets in OG5_131808
Cryptosporidium parvum importin/karyopherin Get druggable targets OG5_127843 All targets in OG5_127843
Leishmania mexicana GTP-binding protein, putative Get druggable targets OG5_127514 All targets in OG5_127514
Plasmodium falciparum importin beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Leishmania braziliensis GTP-binding protein, putative Get druggable targets OG5_127514 All targets in OG5_127514
Leishmania donovani importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Echinococcus multilocularis GTP binding nuclear protein Ran Get druggable targets OG5_127514 All targets in OG5_127514
Leishmania mexicana importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium yoelii importin beta-1 subunit Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma brucei importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Echinococcus granulosus GTP binding nuclear protein Ran Get druggable targets OG5_127514 All targets in OG5_127514
Echinococcus granulosus importin subunit beta 1 Get druggable targets OG5_127843 All targets in OG5_127843
Babesia bovis importin beta subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Theileria parva importin beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Schistosoma japonicum Importin subunit beta-1, putative Get druggable targets OG5_127843 All targets in OG5_127843
Schistosoma mansoni ran Get druggable targets OG5_127514 All targets in OG5_127514
Schistosoma japonicum ko:K07936 GTP-binding nuclear protein Ran, putative Get druggable targets OG5_127514 All targets in OG5_127514
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
Candida albicans karyopherin-beta Get druggable targets OG5_127843 All targets in OG5_127843
Schistosoma mansoni importin beta-1 Get druggable targets OG5_127843 All targets in OG5_127843
Leishmania braziliensis importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Giardia lamblia GTP-binding nuclear protein RAN/TC4 Get druggable targets OG5_127514 All targets in OG5_127514
Leishmania infantum importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Cryptosporidium hominis GTP-binding nuclear protein ran/tc4 Get druggable targets OG5_127514 All targets in OG5_127514
Entamoeba histolytica Ran family GTPase Get druggable targets OG5_127514 All targets in OG5_127514
Candida albicans karyopherin-beta Get druggable targets OG5_127843 All targets in OG5_127843
Babesia bovis GTP-binding nuclear protein Ran Get druggable targets OG5_127514 All targets in OG5_127514
Neospora caninum hypothetical protein Get druggable targets OG5_127843 All targets in OG5_127843
Theileria parva GTP-binding nuclear protein ran, putative Get druggable targets OG5_127514 All targets in OG5_127514
Echinococcus multilocularis importin subunit beta 1 Get druggable targets OG5_127843 All targets in OG5_127843
Schistosoma mansoni hypothetical protein Get druggable targets OG5_131808 All targets in OG5_131808
Plasmodium berghei GTP-binding nuclear protein RAN/TC4, putative Get druggable targets OG5_127514 All targets in OG5_127514
Plasmodium yoelii GTP-binding nuclear protein ran/tc4 Get druggable targets OG5_127514 All targets in OG5_127514
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127843 All targets in OG5_127843
Trichomonas vaginalis ran, putative Get druggable targets OG5_127514 All targets in OG5_127514
Leishmania major GTP-binding protein, putative Get druggable targets OG5_127514 All targets in OG5_127514
Plasmodium berghei importin beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Trichomonas vaginalis Importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
Trichomonas vaginalis importin beta-1, putative Get druggable targets OG5_127843 All targets in OG5_127843
Leishmania major importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Candida albicans Ran, Ras family GTP-binding protein Get druggable targets OG5_127514 All targets in OG5_127514
Schistosoma japonicum Snurportin-1, putative Get druggable targets OG5_131808 All targets in OG5_131808
Loa Loa (eye worm) nucleolar RNA-associated protein alpha Get druggable targets OG5_131808 All targets in OG5_131808
Cryptosporidium hominis importin-beta2 Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative Get druggable targets OG5_127514 All targets in OG5_127514
Brugia malayi GTP-binding nuclear protein RAN/TC4 Get druggable targets OG5_127514 All targets in OG5_127514
Plasmodium knowlesi importin beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma brucei importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma congolense importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium knowlesi GTP-binding nuclear protein RAN/TC4, putative Get druggable targets OG5_127514 All targets in OG5_127514
Leishmania donovani GTP-binding protein, putative Get druggable targets OG5_127514 All targets in OG5_127514
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
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
Loa Loa (eye worm) hypothetical protein 0.0383 0.2532 0.7742
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0383 0.2532 0.3994
Loa Loa (eye worm) Gln-2 protein 0.0442 0.327 1
Brugia malayi hypothetical protein 0.0202 0.0271 0.1071
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0383 0.2532 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0383 0.2532 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0383 0.2532 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0383 0.2532 1
Loa Loa (eye worm) hypothetical protein 0.0383 0.2532 0.7742
Echinococcus multilocularis ecdysone induced protein 78C 0.0383 0.2532 0.2532
Brugia malayi Nuclear hormone receptor-like 1 0.0202 0.0271 0.1071
Loa Loa (eye worm) hypothetical protein 0.0202 0.0271 0.0829
Echinococcus granulosus snurportin 1 0.0372 0.2393 0.3776
Brugia malayi nuclear receptor NHR-88 0.0383 0.2532 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0383 0.2532 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0383 0.2532 0.7742
Schistosoma mansoni thyroid hormone receptor 0.0383 0.2532 0.3994
Schistosoma mansoni thyroid hormone receptor 0.0383 0.2532 0.3994
Loa Loa (eye worm) hypothetical protein 0.0202 0.0271 0.0829
Echinococcus multilocularis snurportin 1 0.0372 0.2393 0.2393
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0383 0.2532 0.2532
Leishmania major glutamine synthetase, putative 0.0687 0.6339 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0383 0.2532 0.7742
Mycobacterium ulcerans glutamine synthetase GlnA1 0.0442 0.327 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0383 0.2532 0.2532
Loa Loa (eye worm) hypothetical protein 0.0202 0.0271 0.0829
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0383 0.2532 0.3994
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0202 0.0271 0.0428
Onchocerca volvulus 0.0383 0.2532 0.7742
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0383 0.2532 0.7742
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0383 0.2532 0.2532
Brugia malayi steroid hormone receptor 0.0383 0.2532 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0383 0.2532 0.3994
Loa Loa (eye worm) hypothetical protein 0.0383 0.2532 0.7742
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0202 0.0271 0.0428
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0383 0.2532 0.3994
Trypanosoma cruzi glutamine synthetase, putative 0.0687 0.6339 0.5
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0202 0.0271 0.0428
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0383 0.2532 0.7742
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0383 0.2532 0.7742
Loa Loa (eye worm) hypothetical protein 0.0202 0.0271 0.0829
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0383 0.2532 0.2532
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0383 0.2532 0.7742
Schistosoma mansoni nuclear hormone receptor 0.0383 0.2532 0.3994
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0383 0.2532 1
Loa Loa (eye worm) hypothetical protein 0.0202 0.0271 0.0829
Mycobacterium leprae PROBABLE GLUTAMINE SYNTHETASE GLNA2 (GLUTAMINE SYNTHASE) (GS-II) 0.0442 0.327 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0383 0.2532 1
Brugia malayi glutamine synthetase 0.0245 0.0808 0.3191
Onchocerca volvulus Bile acid receptor homolog 0.0383 0.2532 0.7742
Brugia malayi hypothetical protein 0.0202 0.0271 0.1071
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0383 0.2532 0.3994
Loa Loa (eye worm) hypothetical protein 0.0383 0.2532 0.7742
Schistosoma mansoni hypothetical protein 0.0372 0.2393 0.3776
Loa Loa (eye worm) steroid hormone receptor 0.0383 0.2532 0.7742
Onchocerca volvulus Glutamine synthetase homolog 0.0442 0.327 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0383 0.2532 0.3994
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0383 0.2532 0.3994
Echinococcus multilocularis glutamine synthetase 0.0687 0.6339 0.6339
Loa Loa (eye worm) hypothetical protein 0.0383 0.2532 0.7742
Brugia malayi Nuclear hormone receptor-like 1 0.0202 0.0271 0.1071
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0383 0.2532 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0383 0.2532 0.3994
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0383 0.2532 0.3994
Brugia malayi ecdysteroid receptor 0.0383 0.2532 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0383 0.2532 0.2532
Schistosoma mansoni coup transcription factor 0.0383 0.2532 0.3994
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0372 0.2393 0.7319
Schistosoma mansoni glutamine synthetase 1 2 (glutamate-amonia ligase) (gs) 0.0687 0.6339 1
Loa Loa (eye worm) hypothetical protein 0.0383 0.2532 0.7742
Brugia malayi Steroid receptor seven-up type 2 0.0383 0.2532 1
Echinococcus granulosus glutamine synthetase 0.0687 0.6339 1
Brugia malayi Nuclear hormone receptor-like 1 0.0383 0.2532 1
Toxoplasma gondii glutamine synthetase, type I, putative 0.0442 0.327 0.5
Mycobacterium tuberculosis Probable glutamine synthetase GlnA2 (glutamine synthase) (GS-II) 0.0442 0.327 0.5
Plasmodium vivax glutamine synthetase, putative 0.0442 0.327 0.5
Brugia malayi nuclear receptor RXR 0.0202 0.0271 0.1071
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0383 0.2532 0.7742
Schistosoma mansoni steroid hormone receptor ad4bp 0.0383 0.2532 0.3994
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0383 0.2532 0.3994
Trypanosoma brucei glutamine synthetase, putative 0.0687 0.6339 0.5
Plasmodium falciparum glutamine synthetase, putative 0.0442 0.327 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0383 0.2532 1
Schistosoma mansoni RAR-like nuclear receptor 0.0383 0.2532 0.3994
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0383 0.2532 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0383 0.2532 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0202 0.0271 0.0271
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0202 0.0271 0.0829
Brugia malayi nuclear hormone receptor 0.0383 0.2532 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0383 0.2532 1
Echinococcus multilocularis FTZ F1 alpha 0.0383 0.2532 0.2532
Echinococcus granulosus FTZ F1 alpha 0.0383 0.2532 0.3994
Schistosoma mansoni retinoic acid receptor RXR 0.0383 0.2532 0.3994
Echinococcus granulosus ecdysone induced protein 78C 0.0383 0.2532 0.3994
Mycobacterium ulcerans glutamine synthetase 0.0442 0.327 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0383 0.2532 0.2532
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0383 0.2532 0.7742
Echinococcus multilocularis thyroid hormone receptor alpha 0.0383 0.2532 0.2532
Loa Loa (eye worm) hypothetical protein 0.0383 0.2532 0.7742
Trypanosoma cruzi glutamine synthetase, putative 0.0687 0.6339 0.5
Loa Loa (eye worm) hypothetical protein 0.0383 0.2532 0.7742
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0383 0.2532 0.3994
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0383 0.2532 0.3994
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0383 0.2532 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0383 0.2532 0.3994
Onchocerca volvulus Protein ultraspiracle homolog 0.0383 0.2532 0.7742
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0383 0.2532 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.6284 uM PubChem BioAssay. qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1: Hit Confirmation using MMS Stimulated ELG1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.5918 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 4.6109 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262] ChEMBL. No reference
Potency (functional) 7.0509 uM PubChem BioAssay. qHTS screen for small molecules that inhibit ELG1-dependent DNA repair: Hit Confirmation with 5FU Viability. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.285 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 14.0684 uM PubChem BioAssay. qHTS screen for small molecules that inhibit ELG1-dependent DNA repair: Hit Confirmation with Unstimulated Viability Assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.785 uM PubChem BioAssay. HTS assay for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1: Hit Confirmation. (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 (binding) 31.6228 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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