Detailed information for compound 434822

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 438.884 | Formula: C23H21ClN3O4-
  • H donors: 2 H acceptors: 4 LogP: 3.58 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(CCn1c(=O)c2cc(/N=C/c3cc(O)ccc3O)cc3c2c(c1=O)ccc3)C.[Cl-]
  • InChi: 1S/C23H21N3O4.ClH/c1-25(2)8-9-26-22(29)18-5-3-4-14-10-16(12-19(21(14)18)23(26)30)24-13-15-11-17(27)6-7-20(15)28;/h3-7,10-13,27-28H,8-9H2,1-2H3;1H/p-1/b24-13-;
  • InChiKey: WZYPHDDICQJHRG-QFPZOENFSA-M  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Schistosoma mansoni hypothetical protein 0.004 0.0335 0.115
Brugia malayi Animal haem peroxidase family protein 0.0026 0.0153 0.0707
Echinococcus granulosus expressed conserved protein 0.009 0.0986 0.2426
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0017 0.0047 0.02
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0098 0.108 0.4123
Schistosoma mansoni intermediate filament proteins 0.0026 0.0162 0.046
Echinococcus multilocularis FTZ F1 alpha 0.0017 0.0047 0.0047
Onchocerca volvulus Bile acid receptor homolog 0.0017 0.0047 0.0536
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0036 0.0286 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0153 0.0726
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0017 0.0047 0.02
Loa Loa (eye worm) animal heme peroxidase 0.0026 0.0153 0.0726
Onchocerca volvulus Protein ultraspiracle homolog 0.0017 0.0047 0.0536
Brugia malayi ecdysteroid receptor 0.0017 0.0047 0.02
Loa Loa (eye worm) hypothetical protein 0.0026 0.0153 0.0726
Loa Loa (eye worm) blistered cuticle protein 3 0.0026 0.0153 0.0726
Onchocerca volvulus 0.0026 0.0162 0.1864
Echinococcus multilocularis inositol monophosphatase 1 0.0036 0.0286 0.0286
Onchocerca volvulus Chorion peroxidase homolog 0.0026 0.0153 0.1765
Loa Loa (eye worm) hypothetical protein 0.0178 0.2112 1
Brugia malayi intermediate filament protein 0.0026 0.0162 0.0747
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.0162 0.0747
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0017 0.0047 0.0115
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0017 0.0047 0.0115
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0017 0.0047 0.0115
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.0004 0.0021
Loa Loa (eye worm) hypoxia-induced factor 1 0.0164 0.1935 0.916
Onchocerca volvulus 0.0026 0.0153 0.1765
Loa Loa (eye worm) hypothetical protein 0.0041 0.0354 0.1676
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0017 0.0047 0.0047
Schistosoma mansoni inositol monophosphatase 0.0036 0.0286 0.0956
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0286 1
Echinococcus granulosus Niemann Pick C1 protein 0.0138 0.1593 0.3919
Loa Loa (eye worm) hypothetical protein 0.0051 0.0474 0.2242
Onchocerca volvulus Dual oxidase homolog 0.0026 0.0153 0.1765
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0017 0.0047 0.0115
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0017 0.0047 0.022
Trichomonas vaginalis inositol monophosphatase, putative 0.0036 0.0286 0.8082
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0017 0.0047 0.02
Brugia malayi Animal haem peroxidase family protein 0.0026 0.0153 0.0707
Loa Loa (eye worm) hypothetical protein 0.0096 0.1061 0.5023
Brugia malayi hypothetical protein 0.0178 0.2112 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0153 0.0726
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative 0.0023 0.0117 0.5
Brugia malayi bHLH-PAS transcription factor 0.0039 0.0328 0.1534
Brugia malayi Animal haem peroxidase family protein 0.0026 0.0153 0.0707
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0017 0.0047 0.0047
Schistosoma mansoni peroxidasin 0.0026 0.0153 0.0426
Brugia malayi Blistered cuticle protein 3 0.0026 0.0153 0.0707
Echinococcus granulosus single minded 2 0.0039 0.0328 0.0807
Loa Loa (eye worm) hypothetical protein 0.0026 0.0153 0.0726
Onchocerca volvulus 0.0026 0.0153 0.1765
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0081 0.0868 0.4099
Loa Loa (eye worm) hypothetical protein 0.0081 0.0868 0.4111
Echinococcus granulosus sterol regulatory element binding protein 0.0041 0.0354 0.0871
Loa Loa (eye worm) hypothetical protein 0.0026 0.0153 0.0726
Loa Loa (eye worm) MH2 domain-containing protein 0.0118 0.1336 0.6325
Mycobacterium leprae conserved hypothetical protein 0.0023 0.0117 0.0457
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0017 0.0047 0.02
Echinococcus multilocularis sterol regulatory element binding protein 0.0041 0.0354 0.0354
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0279 0.0926
Entamoeba histolytica hypothetical protein 0.0035 0.0279 0.1715
Entamoeba histolytica hypothetical protein 0.0035 0.0279 0.1715
Echinococcus granulosus Niemann Pick C1 protein 0.0096 0.1061 0.2611
Loa Loa (eye worm) hypothetical protein 0.0026 0.0153 0.0726
Echinococcus multilocularis transfer RNA-Lys 0.0039 0.0328 0.0328
Echinococcus granulosus ecdysone induced protein 78C 0.0017 0.0047 0.0115
Echinococcus multilocularis protein dispatched 1 0.0047 0.0429 0.0429
Brugia malayi Steroid receptor seven-up type 2 0.0017 0.0047 0.02
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0017 0.0047 0.022
Loa Loa (eye worm) hypothetical protein 0.0026 0.0153 0.0726
Loa Loa (eye worm) hypothetical protein 0.0026 0.0153 0.0726
Echinococcus granulosus Protein patched homolog 1 0.0041 0.0354 0.0871
Mycobacterium leprae PROBABLE ATP SYNTHASE A CHAIN ATPB (PROTEIN 6) 0.0212 0.2554 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0153 0.0726
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0017 0.0047 0.0047
Onchocerca volvulus 0.0026 0.0162 0.1864
Schistosoma mansoni hypothetical protein 0.004 0.0335 0.115
Wolbachia endosymbiont of Brugia malayi ATP synthase F0F1 subunit A 0.0212 0.2554 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0017 0.0047 0.02
Echinococcus granulosus FTZ F1 alpha 0.0017 0.0047 0.0115
Echinococcus multilocularis peroxidasin 0.0026 0.0153 0.0153
Loa Loa (eye worm) hypothetical protein 0.0017 0.0047 0.022
Echinococcus multilocularis expressed conserved protein 0.009 0.0986 0.0986
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0036 0.0286 0.0695
Echinococcus multilocularis tumor protein p63 0.033 0.4063 0.4063
Loa Loa (eye worm) hypothetical protein 0.0026 0.0153 0.0726
Brugia malayi hypothetical protein 0.0026 0.0153 0.0707
Brugia malayi nuclear receptor NHR-88 0.0017 0.0047 0.02
Loa Loa (eye worm) hypothetical protein 0.0026 0.0153 0.0726
Schistosoma mansoni peroxidasin 0.0026 0.0153 0.0426
Loa Loa (eye worm) animal heme peroxidase 0.0026 0.0153 0.0726
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0036 0.0286 0.1794
Echinococcus granulosus lamin 0.0026 0.0162 0.0398
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0017 0.0047 0.0047
Loa Loa (eye worm) hypothetical protein 0.0026 0.0162 0.0766
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0286 0.8082
Brugia malayi Animal haem peroxidase family protein 0.0026 0.0153 0.0707
Schistosoma mansoni single-minded 0.0053 0.0505 0.1829
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0017 0.0047 0.02
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0017 0.0047 0.02
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0017 0.0047 0.022
Brugia malayi Peroxidasin 0.0026 0.0153 0.0707
Loa Loa (eye worm) hypothetical protein 0.0026 0.0153 0.0726
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0017 0.0047 0.02
Loa Loa (eye worm) animal heme peroxidase 0.0026 0.0153 0.0726
Brugia malayi Niemann-Pick C1 protein precursor 0.0096 0.1061 0.5013
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0081 0.0868 0.3278
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0017 0.0047 0.0047
Brugia malayi steroid hormone receptor 0.0017 0.0047 0.02
Echinococcus granulosus inositol monophosphatase 1 0.0036 0.0286 0.0704
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0017 0.0047 0.022
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0286 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0279 0.0686
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0032 0.0238 0.0496
Loa Loa (eye worm) hypothetical protein 0.0017 0.0047 0.022
Onchocerca volvulus Peroxidase homolog 0.0026 0.0153 0.1765
Loa Loa (eye worm) hypothetical protein 0.0017 0.0047 0.022
Echinococcus multilocularis protein patched 0.0041 0.0354 0.0354
Loa Loa (eye worm) intermediate filament protein 0.0026 0.0162 0.0766
Loa Loa (eye worm) hypothetical protein 0.0017 0.0047 0.022
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0017 0.0047 0.02
Leishmania major phosphopantetheinyl transferase-like protein 0.0023 0.0117 0.408
Echinococcus granulosus lamin dm0 0.0026 0.0162 0.0398
Schistosoma mansoni patched 1 0.0041 0.0354 0.1227
Brugia malayi photoreceptor-specific nuclear receptor 0.0017 0.0047 0.02
Mycobacterium ulcerans F0F1 ATP synthase subunit A 0.0212 0.2554 1
Mycobacterium ulcerans putative regulatory protein 0.0039 0.0328 0.0866
Echinococcus multilocularis thyroid hormone receptor alpha 0.0017 0.0047 0.0047
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0096 0.1061 1
Brugia malayi hypoxia-induced factor 1 0.0164 0.1935 0.9159
Echinococcus granulosus intermediate filament protein 0.0026 0.0162 0.0398
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0032 0.0238 0.093
Onchocerca volvulus 0.0081 0.0868 1
Brugia malayi PAS domain containing protein 0.0053 0.0505 0.2376
Echinococcus multilocularis lamin 0.0026 0.0162 0.0162
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0023 0.0117 0.5
Echinococcus granulosus tumor protein p63 0.033 0.4063 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0017 0.0047 0.0115
Onchocerca volvulus 0.0048 0.0443 0.5105
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.0162 0.0766
Loa Loa (eye worm) steroid hormone receptor 0.0017 0.0047 0.022
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0041 0.0354 0.1676
Onchocerca volvulus Peroxidasin homolog 0.0026 0.0153 0.1765
Loa Loa (eye worm) hypothetical protein 0.0017 0.0047 0.022
Schistosoma mansoni cellular tumor antigen P53 0.0048 0.0443 0.1583
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0017 0.0047 0.022
Loa Loa (eye worm) hypothetical protein 0.0048 0.0443 0.2099
Brugia malayi hypothetical protein 0.0035 0.0279 0.1301
Loa Loa (eye worm) hypothetical protein 0.0026 0.0156 0.0737
Echinococcus granulosus L aminoadipate semialdehyde 0.0081 0.0868 0.2137
Entamoeba histolytica hypothetical protein 0.0035 0.0279 0.1715
Schistosoma mansoni lamin 0.0026 0.0162 0.046
Onchocerca volvulus 0.0026 0.0153 0.1765
Onchocerca volvulus Peroxidasin homolog 0.0026 0.0153 0.1765
Schistosoma mansoni hypothetical protein 0.004 0.0335 0.115
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0036 0.0286 0.0695
Loa Loa (eye worm) animal heme peroxidase 0.0026 0.0153 0.0726
Loa Loa (eye worm) transcription factor SMAD2 0.0118 0.1336 0.6325
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0286 1
Schistosoma mansoni hypothetical protein 0.0035 0.0279 0.0926
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0017 0.0047 0.0115
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0286 0.8082
Schistosoma mansoni inositol monophosphatase 0.0036 0.0286 0.0956
Loa Loa (eye worm) hypothetical protein 0.0017 0.0047 0.022
Schistosoma mansoni ATP synthase F0 subunit 6 0.0212 0.2554 1
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0286 1
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0023 0.0117 0.5
Schistosoma mansoni lamin 0.0026 0.0162 0.046
Echinococcus multilocularis Niemann Pick C1 protein 0.0138 0.1593 0.1593
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0023 0.0117 1
Onchocerca volvulus 0.0017 0.0047 0.0536
Brugia malayi CHE-14 protein 0.0041 0.0354 0.1659
Loa Loa (eye worm) hypothetical protein 0.0017 0.0047 0.022
Echinococcus multilocularis ecdysone induced protein 78C 0.0017 0.0047 0.0047
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0017 0.0047 0.022
Echinococcus multilocularis Niemann Pick C1 protein 0.0096 0.1061 0.1061
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0017 0.0047 0.02
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0279 0.0279
Loa Loa (eye worm) hypothetical protein 0.0026 0.0153 0.0726
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0017 0.0047 0.02
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0017 0.0047 0.0536
Echinococcus multilocularis L aminoadipate semialdehyde 0.0081 0.0868 0.0868
Brugia malayi Inositol-1 0.0036 0.0286 0.1337
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0017 0.0047 0.022
Loa Loa (eye worm) hypothetical protein 0.0026 0.0153 0.0726
Entamoeba histolytica hypothetical protein 0.0035 0.0279 0.1715
Echinococcus multilocularis musashi 0.0026 0.0162 0.0162
Mycobacterium tuberculosis Probable ATP synthase a chain AtpB (protein 6) 0.0212 0.2554 1
Onchocerca volvulus 0.0039 0.0328 0.3774
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0017 0.0047 0.0047
Schistosoma mansoni aryl hydrocarbon receptor 0.0053 0.0505 0.1829
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0017 0.0047 0.02
Loa Loa (eye worm) hypothetical protein 0.0017 0.0047 0.022
Onchocerca volvulus Peroxidase homolog 0.0026 0.0153 0.1765
Echinococcus granulosus peroxidasin 0.0026 0.0153 0.0377
Brugia malayi Nuclear hormone receptor-like 1 0.0017 0.0047 0.02
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.0354 1
Brugia malayi Animal haem peroxidase family protein 0.0026 0.0153 0.0707
Schistosoma mansoni hypothetical protein 0.004 0.0335 0.115
Brugia malayi MH2 domain containing protein 0.0118 0.1336 0.6317
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0017 0.0047 0.02
Brugia malayi nuclear hormone receptor 0.0017 0.0047 0.02
Echinococcus multilocularis lamin dm0 0.0026 0.0162 0.0162
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0017 0.0047 0.0115
Loa Loa (eye worm) inositol-1 0.0036 0.0286 0.1355

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 210 % Antitumour activity in L1210 cells xenografted B6D2F1 mouse at 40 mg/kg, ip relative to control ChEMBL. 17658777
IC50 (functional) = 3.7 uM Antiproliferative activity against LoVo cells after 72 hrs by MTT assay ChEMBL. 17658777
IC50 (functional) = 3.9 uM Antiproliferative activity against A549 cells after 72 hrs by MTT assay ChEMBL. 17658777
IC50 (functional) = 4.3 uM Antiproliferative activity against HCT15 cells after 72 hrs by MTT assay ChEMBL. 17658777
IC50 (functional) = 4.7 uM Antiproliferative activity against U373MG cells after 72 hrs by MTT assay ChEMBL. 17658777
IC50 (functional) = 4.9 uM Antiproliferative activity against Hs683 cells after 72 hrs by MTT assay ChEMBL. 17658777
IC50 (functional) = 6.3 uM Antiproliferative activity against MCF7 cells after 72 hrs by MTT assay ChEMBL. 17658777
MTD (ADMET) = 40 mg kg-1 Toxicity in ip dosed B6D2F1 mouse ChEMBL. 17658777

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

1 literature reference was collected for this gene.

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