Detailed information for compound 1529295

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 889.146 | Formula: C39H36Cl3N13O6
  • H donors: 9 H acceptors: 9 LogP: 3.99 Rotable bonds: 24
    Rule of 5 violations (Lipinski): 3
  • SMILES: O=C(c1nc[nH]c1C(=O)Nc1ccc(cc1)Cl)NCCN(CCNC(=O)c1nc[nH]c1C(=O)Nc1ccc(cc1)Cl)CCNC(=O)c1nc[nH]c1C(=O)Nc1ccc(cc1)Cl
  • InChi: 1S/C39H36Cl3N13O6/c40-22-1-7-25(8-2-22)52-37(59)31-28(46-19-49-31)34(56)43-13-16-55(17-14-44-35(57)29-32(50-20-47-29)38(60)53-26-9-3-23(41)4-10-26)18-15-45-36(58)30-33(51-21-48-30)39(61)54-27-11-5-24(42)6-12-27/h1-12,19-21H,13-18H2,(H,43,56)(H,44,57)(H,45,58)(H,46,49)(H,47,50)(H,48,51)(H,52,59)(H,53,60)(H,54,61)
  • InChiKey: HJKYSNZICJWILD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Yersinia pestis DNA topoisomerase Starlite/ChEMBL No references
Bacillus subtilis (strain 168) ATP-dependent Clp protease proteolytic subunit Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Leishmania mexicana DNA topoisomerase III, putative Get druggable targets OG5_126736 All targets in OG5_126736
Plasmodium knowlesi DNA topoisomerase 3, putative Get druggable targets OG5_126736 All targets in OG5_126736
Echinococcus granulosus peptidase Clp S14 family Get druggable targets OG5_127187 All targets in OG5_127187
Chlamydia trachomatis DNA topoisomerase I Get druggable targets OG5_126736 All targets in OG5_126736
Trichomonas vaginalis prokaryotic DNA topoisomerase, putative Get druggable targets OG5_126736 All targets in OG5_126736
Plasmodium yoelii ATP-dependent Clp protease, proteolytic subunit ClpP, 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
Schistosoma mansoni peptidase Clp (S14 family) Get druggable targets OG5_127187 All targets in OG5_127187
Brugia malayi DNA topoisomerase III Get druggable targets OG5_126736 All targets in OG5_126736
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) Get druggable targets OG5_127187 All targets in OG5_127187
Leishmania donovani DNA topoisomerase III, putative Get druggable targets OG5_126736 All targets in OG5_126736
Neospora caninum DNA topoisomerase III alpha, putative Get druggable targets OG5_126736 All targets in OG5_126736
Trypanosoma brucei gambiense DNA topoisomerase IA, putative Get druggable targets OG5_126736 All targets in OG5_126736
Schistosoma japonicum DNA topoisomerase 3-alpha, putative Get druggable targets OG5_126736 All targets in OG5_126736
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 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
Theileria parva ATP-dependent Clp protease proteolytic subunit, putative 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
Mycobacterium leprae Probable DNA topoisomerase I TopA (omega-protein) (relaxing enzyme) (untwisting enzyme) (swivelase) (type I DNA topoisomerase) ( Get druggable targets OG5_126736 All targets in OG5_126736
Brugia malayi Probable ClpP-like protease 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
Echinococcus multilocularis peptidase Clp (S14 family) Get druggable targets OG5_127187 All targets in OG5_127187
Trypanosoma cruzi DNA topoisomerase III, putative Get druggable targets OG5_126736 All targets in OG5_126736
Leishmania major DNA topoisomerase III, putative Get druggable targets OG5_126736 All targets in OG5_126736
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 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
Trypanosoma cruzi DNA topoisomerase IA, putative Get druggable targets OG5_126736 All targets in OG5_126736
Trypanosoma brucei DNA topoisomerase III, putative Get druggable targets OG5_126736 All targets in OG5_126736
Giardia lamblia DNA topoisomerase III Get druggable targets OG5_126736 All targets in OG5_126736
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 yoelii DNA topoisomerase iii Get druggable targets OG5_126736 All targets in OG5_126736
Trichomonas vaginalis prokaryotic DNA topoisomerase, putative Get druggable targets OG5_126736 All targets in OG5_126736
Plasmodium falciparum DNA topoisomerase 3, putative Get druggable targets OG5_126736 All targets in OG5_126736
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Trypanosoma cruzi DNA topoisomerase IA, putative Get druggable targets OG5_126736 All targets in OG5_126736
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 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
Echinococcus multilocularis rho GTPase activating protein 20 Get druggable targets OG5_126736 All targets in OG5_126736
Leishmania infantum DNA topoisomerase III, putative Get druggable targets OG5_126736 All targets in OG5_126736
Candida albicans likely DNA topoisomerase III similar to S. cerevisiae TOP3 (YLR234W) involved in recombination repair events Get druggable targets OG5_126736 All targets in OG5_126736
Theileria parva ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Schistosoma mansoni prokaryotic DNA topoisomerase Get druggable targets OG5_126736 All targets in OG5_126736
Schistosoma japonicum ko:K03165 DNA topoisomerase III, putative Get druggable targets OG5_126736 All targets in OG5_126736
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Echinococcus granulosus DNA topoisomerase 3 alpha Get druggable targets OG5_126736 All targets in OG5_126736
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 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
Candida albicans likely DNA topoisomerase III similar to S. cerevisiae TOP3 (YLR234W) involved in recombination repair events Get druggable targets OG5_126736 All targets in OG5_126736
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) Get druggable targets OG5_127187 All targets in OG5_127187
Plasmodium vivax DNA topoisomerase 3, putative Get druggable targets OG5_126736 All targets in OG5_126736
Toxoplasma gondii DNA topoisomerase family protein Get druggable targets OG5_126736 All targets in OG5_126736
Leishmania braziliensis DNA topoisomerase 1A Get druggable targets OG5_126736 All targets in OG5_126736
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Trypanosoma congolense DNA topoisomerase III, putative Get druggable targets OG5_126736 All targets in OG5_126736
Leishmania major DNA topoisomerase 1A Get druggable targets OG5_126736 All targets in OG5_126736
Leishmania braziliensis DNA topoisomerase III, putative Get druggable targets OG5_126736 All targets in OG5_126736
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
Babesia bovis DNA topoisomerase family protein Get druggable targets OG5_126736 All targets in OG5_126736
Mycobacterium tuberculosis DNA topoisomerase I TopA (omega-protein) (relaxing enzyme) (untwisting enzyme) (swivelase) (type I DNA topoisomerase) (nicking-c Get druggable targets OG5_126736 All targets in OG5_126736
Cryptosporidium hominis DNA topoisomerase III Get druggable targets OG5_126736 All targets in OG5_126736
Leishmania donovani DNA topoisomerase 1A Get druggable targets OG5_126736 All targets in OG5_126736
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
Plasmodium berghei DNA topoisomerase 3, putative Get druggable targets OG5_126736 All targets in OG5_126736
Entamoeba histolytica DNA topoisomerase III, putative Get druggable targets OG5_126736 All targets in OG5_126736
Theileria parva DNA topoisomerase III, putative Get druggable targets OG5_126736 All targets in OG5_126736
Trypanosoma brucei gambiense DNA topoisomerase III, putative Get druggable targets OG5_126736 All targets in OG5_126736
Schistosoma japonicum DNA topoisomerase 3-alpha, putative Get druggable targets OG5_126736 All targets in OG5_126736
Trypanosoma brucei DNA topoisomerase IA, putative Get druggable targets OG5_126736 All targets in OG5_126736
Mycobacterium ulcerans DNA topoisomerase I Get druggable targets OG5_126736 All targets in OG5_126736
Leishmania mexicana DNA topoisomerase 1A Get druggable targets OG5_126736 All targets in OG5_126736
Wolbachia endosymbiont of Brugia malayi topoisomerase IA, TopA Get druggable targets OG5_126736 All targets in OG5_126736
Schistosoma japonicum ko:K06275 parvin, putative Get druggable targets OG5_127187 All targets in OG5_127187
Loa Loa (eye worm) DNA topoisomerase III Get druggable targets OG5_126736 All targets in OG5_126736
Trypanosoma cruzi DNA topoisomerase III, putative Get druggable targets OG5_126736 All targets in OG5_126736
Cryptosporidium parvum DNA topoisomerase III, putative Get druggable targets OG5_126736 All targets in OG5_126736
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Leishmania infantum DNA topoisomerase 1A Get druggable targets OG5_126736 All targets in OG5_126736
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Trypanosoma congolense DNA topoisomerase IA, putative Get druggable targets OG5_126736 All targets in OG5_126736
Treponema pallidum DNA topoisomerase I (topA) Get druggable targets OG5_126736 All targets in OG5_126736
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni neuropeptide receptor ATP-dependent Clp protease proteolytic subunit   197 aa 174 aa 20.1 %
Plasmodium berghei ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 180 aa 36.7 %
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 %
Babesia bovis ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 188 aa 41.5 %
Plasmodium knowlesi ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 189 aa 36.0 %
Babesia bovis ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 188 aa 41.5 %
Mycobacterium leprae ATP-dependent Clp protease proteolytic subunit 1 ATP-dependent Clp protease proteolytic subunit   197 aa 172 aa 57.0 %
Treponema pallidum ATP-dependent Clp protease proteolytic subunit ATP-dependent Clp protease proteolytic subunit   197 aa 186 aa 40.3 %
Onchocerca volvulus Putative V-type proton ATPase subunit F ATP-dependent Clp protease proteolytic subunit   197 aa 194 aa 54.1 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 189 aa 35.5 %
Plasmodium yoelii Clp protease ATP-dependent Clp protease proteolytic subunit   197 aa 183 aa 36.6 %
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit ATP-dependent Clp protease proteolytic subunit   197 aa 183 aa 36.1 %
Chlamydia trachomatis hypothetical protein ATP-dependent Clp protease proteolytic subunit   197 aa 171 aa 22.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei DNA topoisomerase III, putative 0.0048 0.1383 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.667 1
Trichomonas vaginalis prokaryotic DNA topoisomerase, putative 0.0048 0.1383 0.5
Leishmania major DNA topoisomerase III, putative 0.0097 0.4082 1
Mycobacterium leprae Probable DNA topoisomerase I TopA (omega-protein) (relaxing enzyme) (untwisting enzyme) (swivelase) (type I DNA topoisomerase) ( 0.0048 0.1383 0.2528
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0094 0.393 1
Echinococcus granulosus DNA topoisomerase 3 alpha 0.0048 0.1383 0.1286
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0094 0.393 1
Plasmodium falciparum DNA topoisomerase 3, putative 0.0048 0.1383 0.2528
Schistosoma mansoni hypothetical protein 0.0036 0.0714 0.0609
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0714 0.0609
Brugia malayi DNA topoisomerase III 0.0048 0.1383 0.1938
Echinococcus multilocularis geminin 0.0205 1 1
Toxoplasma gondii SWI2/SNF2-containing protein 0.0049 0.1428 0.2662
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0094 0.393 0.3862
Entamoeba histolytica DNA topoisomerase III, putative 0.0048 0.1383 1
Entamoeba histolytica hypothetical protein 0.0036 0.0714 0.4736
Trypanosoma cruzi DNA topoisomerase III, putative 0.0048 0.1383 1
Schistosoma mansoni hypothetical protein 0.0205 1 1
Loa Loa (eye worm) hypothetical protein 0.0094 0.393 0.5823
Trypanosoma brucei DNA topoisomerase IA, putative 0.0048 0.1383 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0094 0.393 1
Trypanosoma cruzi DNA topoisomerase IA, putative 0.0048 0.1383 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0062 0.2138 0.4744
Schistosoma mansoni hypothetical protein 0.0205 1 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0714 0.0609
Chlamydia trachomatis DNA topoisomerase I 0.0097 0.4082 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.667 1
Brugia malayi MH2 domain containing protein 0.0144 0.667 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0094 0.393 1
Schistosoma mansoni prokaryotic DNA topoisomerase 0.0097 0.4082 0.4016
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0094 0.393 0.9573
Plasmodium vivax DNA topoisomerase 3, putative 0.0048 0.1383 0.2528
Schistosoma mansoni peptidase Clp (S14 family) 0.0094 0.393 0.3862
Trypanosoma cruzi DNA topoisomerase IA, putative 0.0048 0.1383 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0062 0.2138 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0714 0.0609
Brugia malayi Probable ClpP-like protease 0.0094 0.393 0.5823
Trichomonas vaginalis prokaryotic DNA topoisomerase, putative 0.0048 0.1383 0.5
Brugia malayi hypothetical protein 0.0036 0.0714 0.0918
Treponema pallidum DNA topoisomerase I (topA) 0.0097 0.4082 1
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0074 0.2811 0.6717
Echinococcus granulosus peptidase Clp S14 family 0.0062 0.2138 0.205
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0094 0.393 0.3862
Entamoeba histolytica hypothetical protein 0.0036 0.0714 0.4736
Giardia lamblia DNA topoisomerase III 0.0048 0.1383 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0094 0.393 1
Toxoplasma gondii DNA topoisomerase family protein 0.0048 0.1383 0.2528
Echinococcus multilocularis rho GTPase activating protein 20 0.0048 0.1383 0.1286
Onchocerca volvulus 0.0025 0.0111 0.5
Entamoeba histolytica hypothetical protein 0.0036 0.0714 0.4736
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0094 0.393 1
Trypanosoma cruzi DNA topoisomerase III, putative 0.0048 0.1383 1
Echinococcus multilocularis peptidase Clp (S14 family) 0.0062 0.2138 0.205
Loa Loa (eye worm) DNA topoisomerase III 0.0048 0.1383 0.1938
Leishmania major DNA topoisomerase 1A 0.0048 0.1383 0.3201
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0062 0.2138 1
Wolbachia endosymbiont of Brugia malayi topoisomerase IA, TopA 0.0097 0.4082 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0094 0.393 1
Entamoeba histolytica hypothetical protein 0.0036 0.0714 0.4736

Activities

Activity type Activity value Assay description Source Reference
AC50 (binding) = 6.39 uM PUBCHEM_BIOASSAY: Inhibitors of Y. pestis Topo-I using cleavage product accumulation Measured in Biochemical System Using Plate Reader - 2123-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540310] ChEMBL. No reference
Potency (functional) 0.13 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) 7.0795 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) 14.1254 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 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) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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