Detailed information for compound 1550519

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 449.522 | Formula: C24H23N3O4S
  • H donors: 1 H acceptors: 3 LogP: 4.79 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCNc1nc(Oc2ccc(cc2)CC(=O)OC)c2c(n1)cc(s2)c1ccccc1
  • InChi: 1S/C24H23N3O4S/c1-29-13-12-25-24-26-19-15-20(17-6-4-3-5-7-17)32-22(19)23(27-24)31-18-10-8-16(9-11-18)14-21(28)30-2/h3-11,15H,12-14H2,1-2H3,(H,25,26,27)
  • InChiKey: UGZJHMGTXQJQGX-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bacillus subtilis (strain 168) ATP-dependent Clp protease proteolytic subunit Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) Get druggable targets OG5_127187 All targets in OG5_127187
Schistosoma mansoni peptidase Clp (S14 family) Get druggable targets OG5_127187 All targets in OG5_127187
Schistosoma japonicum ko:K06275 parvin, putative Get druggable targets OG5_127187 All targets in OG5_127187
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Babesia bovis ATP-dependent Clp protease proteolytic subunit 1, putative Get druggable targets OG5_127187 All targets in OG5_127187
Echinococcus granulosus peptidase Clp S14 family Get druggable targets OG5_127187 All targets in OG5_127187
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127187 All targets in OG5_127187
Plasmodium knowlesi ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Schistosoma japonicum ko:K01358 ATP-dependent Clp protease, protease subunit [EC3.4.21.92], putative Get druggable targets OG5_127187 All targets in OG5_127187
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Treponema pallidum ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Theileria parva ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Plasmodium berghei ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein Get druggable targets OG5_127187 All targets in OG5_127187
Brugia malayi Probable ClpP-like protease Get druggable targets OG5_127187 All targets in OG5_127187
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein Get druggable targets OG5_127187 All targets in OG5_127187
Neospora caninum ATP-dependent Clp protease proteolytic subunit, related Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) Get druggable targets OG5_127187 All targets in OG5_127187
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Plasmodium yoelii ATP-dependent Clp protease, proteolytic subunit ClpP, putative Get druggable targets OG5_127187 All targets in OG5_127187
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Theileria parva ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Echinococcus multilocularis peptidase Clp (S14 family) Get druggable targets OG5_127187 All targets in OG5_127187
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) Get druggable targets OG5_127187 All targets in OG5_127187

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit ATP-dependent Clp protease proteolytic subunit   197 aa 183 aa 36.1 %
Babesia bovis ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 188 aa 41.5 %
Treponema pallidum ATP-dependent Clp protease proteolytic subunit ATP-dependent Clp protease proteolytic subunit   197 aa 186 aa 40.3 %
Mycobacterium leprae ATP-dependent Clp protease proteolytic subunit 1 ATP-dependent Clp protease proteolytic subunit   197 aa 172 aa 57.0 %
Plasmodium berghei ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 180 aa 36.7 %
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 189 aa 35.5 %
Schistosoma mansoni neuropeptide receptor ATP-dependent Clp protease proteolytic subunit   197 aa 174 aa 20.1 %
Plasmodium knowlesi ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 189 aa 36.0 %
Plasmodium yoelii Clp protease ATP-dependent Clp protease proteolytic subunit   197 aa 183 aa 36.6 %
Chlamydia trachomatis hypothetical protein ATP-dependent Clp protease proteolytic subunit   197 aa 171 aa 22.8 %
Babesia bovis ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 188 aa 41.5 %
Onchocerca volvulus Putative V-type proton ATPase subunit F ATP-dependent Clp protease proteolytic subunit   197 aa 194 aa 54.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma brucei cytochrome P450, putative 0.0032 0.1637 1
Schistosoma mansoni retinoic acid receptor RXR 0.0041 0.2885 0.2885
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0027 0.1006 0.1006
Schistosoma mansoni voltage-gated potassium channel 0.0022 0.0304 0.0304
Schistosoma mansoni voltage-gated potassium channel 0.0082 0.8278 0.8278
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0094 1 0.5
Schistosoma mansoni hypothetical protein 0.0027 0.1006 0.1006
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0075 0.7365 0.7365
Loa Loa (eye worm) cytochrome P450 family protein 0.0032 0.1637 0.1637
Loa Loa (eye worm) hypothetical protein 0.0041 0.2885 0.2885
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0041 0.2885 0.2885
Schistosoma mansoni steroid hormone receptor ad4bp 0.0041 0.2885 0.2885
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0041 0.2885 0.2885
Brugia malayi Nuclear hormone receptor-like 1 0.0022 0.0309 0.0309
Brugia malayi Cytochrome P450 family protein 0.0032 0.1637 0.1637
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0041 0.2885 0.2885
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0094 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0041 0.2885 0.2885
Echinococcus granulosus voltage gated potassium channel 0.0022 0.0304 0.0304
Echinococcus multilocularis voltage gated potassium channel 0.0022 0.0304 0.0304
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0041 0.2885 0.2885
Entamoeba histolytica hypothetical protein, conserved 0.0027 0.1006 0.5
Brugia malayi hypothetical protein 0.0022 0.0309 0.0309
Echinococcus multilocularis thyroid hormone receptor alpha 0.0041 0.2885 0.2885
Brugia malayi ecdysteroid receptor 0.0041 0.2885 0.2885
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0041 0.2885 0.2885
Schistosoma mansoni RAR-like nuclear receptor 0.0041 0.2885 0.2885
Schistosoma mansoni voltage-gated potassium channel 0.0082 0.8278 0.8278
Trypanosoma cruzi cytochrome P450, putative 0.0032 0.1637 1
Loa Loa (eye worm) steroid hormone receptor 0.0041 0.2885 0.2885
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0022 0.0304 0.0304
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0041 0.2885 0.2885
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0041 0.2885 0.2885
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0022 0.0309 0.0309
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0041 0.2885 0.2885
Schistosoma mansoni peptidase Clp (S14 family) 0.0094 1 1
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0022 0.0309 0.0309
Loa Loa (eye worm) hypothetical protein 0.0022 0.0309 0.0309
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0041 0.2885 0.2885
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0041 0.2885 0.2885
Loa Loa (eye worm) hypothetical protein 0.0041 0.2885 0.2885
Loa Loa (eye worm) cytochrome P450 family protein 0.0033 0.1813 0.1813
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0041 0.2885 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0041 0.2885 0.2885
Loa Loa (eye worm) hypothetical protein 0.0041 0.2885 0.2885
Onchocerca volvulus 0.0041 0.2885 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0041 0.2885 0.2885
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0094 1 1
Loa Loa (eye worm) hypothetical protein 0.0094 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0041 0.2885 0.2885
Loa Loa (eye worm) hypothetical protein 0.0041 0.2885 0.2885
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0062 0.5667 0.4744
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0041 0.2885 0.2885
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0022 0.0309 0.0309
Brugia malayi Steroid receptor seven-up type 2 0.0041 0.2885 0.2885
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0041 0.2885 0.2885
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0041 0.2885 0.2885
Brugia malayi Nuclear hormone receptor-like 1 0.0022 0.0309 0.0309
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0041 0.2885 0.2885
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0041 0.2885 0.2885
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0041 0.2885 0.2885
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0094 1 1
Schistosoma mansoni coup transcription factor 0.0041 0.2885 0.2885
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0041 0.2885 0.2885
Echinococcus granulosus FTZ F1 alpha 0.0041 0.2885 0.2885
Echinococcus multilocularis FTZ F1 alpha 0.0041 0.2885 0.2885
Schistosoma mansoni thyroid hormone receptor 0.0041 0.2885 0.2885
Brugia malayi photoreceptor-specific nuclear receptor 0.0041 0.2885 0.2885
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0041 0.2885 0.2885
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0094 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0041 0.2885 0.2885
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0094 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0041 0.2885 0.2885
Entamoeba histolytica DNA repair and recombination protein, putative 0.0027 0.1006 0.5
Brugia malayi hypothetical protein 0.0022 0.0309 0.0309
Echinococcus granulosus peptidase Clp S14 family 0.0062 0.5667 0.5667
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0094 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0041 0.2885 0.2885
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0062 0.5667 0.5
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0075 0.7365 0.7365
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0041 0.2885 0.2885
Loa Loa (eye worm) hypothetical protein 0.0022 0.0309 0.0309
Echinococcus granulosus ATP dependent DNA helicase PIF1 0.0027 0.1006 0.1006
Brugia malayi steroid hormone receptor 0.0041 0.2885 0.2885
Schistosoma mansoni thyroid hormone receptor 0.0041 0.2885 0.2885
Echinococcus multilocularis ecdysone induced protein 78C 0.0041 0.2885 0.2885
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0041 0.2885 0.2885
Loa Loa (eye worm) hypothetical protein 0.0022 0.0309 0.0309
Schistosoma mansoni voltage-gated potassium channel 0.0022 0.0304 0.0304
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.007 0.6711 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0094 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0041 0.2885 0.2885
Brugia malayi nuclear hormone receptor 0.0041 0.2885 0.2885
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0041 0.2885 0.2885
Loa Loa (eye worm) hypothetical protein 0.0022 0.0309 0.0309
Loa Loa (eye worm) hypothetical protein 0.0041 0.2885 0.2885
Loa Loa (eye worm) hypothetical protein 0.0022 0.0304 0.0304
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.007 0.6711 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0041 0.2885 0.2885
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0041 0.2885 0.2885
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0022 0.0304 0.0304
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0041 0.2885 0.2885
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0094 1 1
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0022 0.0304 0.0304
Giardia lamblia Rrm3p helicase 0.0027 0.1006 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.2885 0.2885
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0041 0.2885 0.2885
Loa Loa (eye worm) hypothetical protein 0.0041 0.2885 0.2885
Onchocerca volvulus Bile acid receptor homolog 0.0041 0.2885 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0022 0.0309 0.0309
Loa Loa (eye worm) hypothetical protein 0.0022 0.0309 0.0309
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0041 0.2885 0.2885
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0094 1 1
Loa Loa (eye worm) CYP4Cod1 0.0032 0.1637 0.1637
Echinococcus multilocularis peptidase Clp (S14 family) 0.0062 0.5667 0.5667
Schistosoma mansoni nuclear hormone receptor 0.0041 0.2885 0.2885
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0094 1 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0041 0.2885 0.2885
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0041 0.2885 0.2885
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0075 0.7365 0.7365
Brugia malayi nuclear receptor RXR 0.0022 0.0309 0.0309
Trypanosoma cruzi cytochrome P450, putative 0.0032 0.1637 1
Brugia malayi nuclear receptor NHR-88 0.0041 0.2885 0.2885
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0062 0.5667 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.2885 0.2885
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0041 0.2885 0.2885
Loa Loa (eye worm) hypothetical protein 0.0065 0.6052 0.6052
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0041 0.2885 0.2885
Leishmania major cytochrome p450-like protein 0.0032 0.1637 1
Echinococcus granulosus ecdysone induced protein 78C 0.0041 0.2885 0.2885
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0094 1 1
Brugia malayi Cytochrome P450 family protein 0.0033 0.1813 0.1813
Onchocerca volvulus Protein ultraspiracle homolog 0.0041 0.2885 1
Brugia malayi Nuclear hormone receptor-like 1 0.0041 0.2885 0.2885
Brugia malayi Cytochrome P450 family protein 0.0032 0.1637 0.1637
Loa Loa (eye worm) cytochrome P450 family protein 0.0032 0.1637 0.1637
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0041 0.2885 0.2885
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0094 1 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0075 0.7365 0.7365
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0022 0.0309 0.0309

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 15.8489 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] 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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