Detailed information for compound 1392240

Basic information

Technical information
  • TDR Targets ID: 1392240
  • Name: T5293069
  • MW: 443.516 | Formula: C22H25N3O5S
  • H donors: 2 H acceptors: 3 LogP: 1.86 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1NC(=O)CCc1c[nH]c2c1cccc2)S(=O)(=O)N1CCOCC1
  • InChi: 1S/C22H25N3O5S/c1-29-21-8-7-17(31(27,28)25-10-12-30-13-11-25)14-20(21)24-22(26)9-6-16-15-23-19-5-3-2-4-18(16)19/h2-5,7-8,14-15,23H,6,9-13H2,1H3,(H,24,26)
  • InChiKey: QHWBIBNPKHGJAJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • MLS001002865
  • SMR000372513

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus prolyl endopeptidase 0.0265 0.0586 0.0586
Echinococcus multilocularis Dipeptidyl peptidase 9 0.1125 0.3213 0.3213
Brugia malayi prolyl oligopeptidase family protein 0.0265 0.0586 0.0501
Loa Loa (eye worm) prolyl oligopeptidase 0.0265 0.0586 0.0501
Loa Loa (eye worm) hypothetical protein 0.0265 0.0586 0.0501
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0265 0.0586 0.0586
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.1125 0.3213 1
Echinococcus multilocularis acylamino acid releasing enzyme 0.0265 0.0586 0.0586
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0103 0.009 0.1535
Trypanosoma brucei serine peptidase, clan SC, family S9A-like protein 0.0265 0.0586 0.1589
Toxoplasma gondii hypothetical protein 0.0265 0.0586 0.1825
Schistosoma mansoni hypothetical protein 0.0205 0.0401 0.0401
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.2322 0.2322
Trypanosoma cruzi oligopeptidase b 0.0265 0.0586 0.1589
Brugia malayi prolyl oligopeptidase family protein 0.0265 0.0586 0.0501
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.0265 0.0586 0.1589
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.1125 0.3213 1
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0265 0.0586 0.5
Toxoplasma gondii prolyl endopeptidase 0.0265 0.0586 0.1825
Entamoeba histolytica prolyl oligopeptidase family protein 0.0265 0.0586 0.5
Entamoeba histolytica hypothetical protein, conserved 0.0265 0.0586 0.5
Entamoeba histolytica prolyl oligopeptidase family protein 0.0265 0.0586 0.5
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0265 0.0586 1
Brugia malayi prolyl oligopeptidase family protein 0.0265 0.0586 0.0501
Trypanosoma brucei oligopeptidase b 0.0265 0.0586 0.1589
Giardia lamblia Alanyl dipeptidyl peptidase 0.0265 0.0586 0.5
Loa Loa (eye worm) prolyl oligopeptidase 0.3347 1 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0265 0.0586 0.5
Trypanosoma cruzi oligopeptidase b 0.0265 0.0586 0.1589
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.1125 0.3213 0.3213
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0265 0.0586 0.5
Mycobacterium tuberculosis Probable peptidase 0.0265 0.0586 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0265 0.0586 0.0586
Plasmodium vivax hypothetical protein, conserved 0.0265 0.0586 0.5
Brugia malayi prolyl oligopeptidase family protein 0.1125 0.3213 0.3152
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0265 0.0586 0.5
Trypanosoma brucei Alpha/beta hydrolase domain-containing protein 0.0265 0.0586 0.1589
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.1125 0.3213 1
Toxoplasma gondii acylaminoacyl-peptidase, putative 0.0265 0.0586 0.1825
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0265 0.0586 0.1825
Loa Loa (eye worm) hypothetical protein 0.086 0.2403 0.2334
Leishmania major oligopeptidase b 0.0265 0.0586 0.1825
Schistosoma mansoni hypothetical protein 0.0205 0.0401 0.0401
Trypanosoma brucei prolyl endopeptidase 0.0265 0.0586 0.1589
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.0265 0.0586 0.5
Leishmania major oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein 0.0265 0.0586 0.1825
Giardia lamblia Alanyl dipeptidyl peptidase 0.0265 0.0586 0.5
Echinococcus granulosus microtubule associated protein 2 0.0833 0.2322 0.2322
Echinococcus multilocularis geminin 0.0205 0.0401 0.0401
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.2322 0.2322
Entamoeba histolytica prolyl oligopeptidase family protein 0.0265 0.0586 0.5
Echinococcus granulosus Dipeptidyl peptidase 9 0.1125 0.3213 0.3213
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.0265 0.0586 0.0586
Trichomonas vaginalis conserved hypothetical protein 0.0265 0.0586 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0265 0.0586 0.1589
Loa Loa (eye worm) hypothetical protein 0.0265 0.0586 0.0501
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.3347 1 1
Leishmania major cytochrome p450-like protein 0.0103 0.009 0.028
Plasmodium falciparum peptidase, putative 0.0265 0.0586 0.5
Loa Loa (eye worm) hypothetical protein 0.0265 0.0586 0.0501
Echinococcus granulosus acylamino acid releasing enzyme 0.0265 0.0586 0.0586
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.3347 1 1
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0265 0.0586 1
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.0265 0.0586 0.1589
Trypanosoma cruzi hypothetical protein, conserved 0.0265 0.0586 0.1589
Echinococcus granulosus geminin 0.0205 0.0401 0.0401
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.3347 1 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0265 0.0586 0.0586
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.3347 1 1
Trypanosoma brucei prolyl oligopeptidase, putative 0.0265 0.0586 0.1589
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.1125 0.3213 1
Echinococcus multilocularis prolyl endopeptidase 0.0265 0.0586 0.0586
Brugia malayi hypothetical protein 0.086 0.2403 0.2334
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.1125 0.3213 1
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.1125 0.3213 1
Trypanosoma cruzi prolyl endopeptidase 0.0265 0.0586 0.1589

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.0119 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 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) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 14.581 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 15.8489 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) = 56.2341 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 56.2341 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] ChEMBL. No reference
Potency (functional) 70.7946 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 112.2018 uM PubChem BioAssay. qHTS for Agonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Homo sapiens 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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