Detailed information for compound 1492890

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 528.983 | Formula: C30H25ClN2O5
  • H donors: 0 H acceptors: 4 LogP: 7.16 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc(cc1)c1c(C(=O)COC(=O)c2ccc(cc2)[N+](=O)[O-])n2c(c1c1ccccc1)CC(C2)(C)C
  • InChi: 1S/C30H25ClN2O5/c1-30(2)16-24-26(19-6-4-3-5-7-19)27(20-8-12-22(31)13-9-20)28(32(24)18-30)25(34)17-38-29(35)21-10-14-23(15-11-21)33(36)37/h3-15H,16-18H2,1-2H3
  • InChiKey: YKRMUGLLMHKHJD-UHFFFAOYSA-N  

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
Brugia malayi Nuclear hormone receptor family member nhr-1 0.022 0.128 0.128
Brugia malayi Nuclear hormone receptor family member nhr-31 0.022 0.128 0.128
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0011 0 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.022 0.128 0.128
Schistosoma mansoni nuclear receptor 0.0104 0.0569 0.0588
Brugia malayi hypothetical protein 0.0104 0.0569 0.0569
Brugia malayi tailless protein 0.0104 0.0569 0.0569
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0015 0.0028 0.0032
Loa Loa (eye worm) hypothetical protein 0.0104 0.0569 0.0569
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0104 0.0569 0.0569
Trichomonas vaginalis taga, putative 0.0011 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0104 0.0569 0.0569
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.022 0.128 0.128
Schistosoma mansoni hypothetical protein 0.0015 0.0028 0.0029
Loa Loa (eye worm) hypothetical protein 0.0104 0.0569 0.0569
Loa Loa (eye worm) cytochrome P450 family protein 0.0013 0.0014 0.0014
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.022 0.128 0.1323
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0104 0.0569 0.0635
Brugia malayi Cytochrome P450 family protein 0.0013 0.0014 0.0014
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0011 0 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.022 0.128 0.128
Brugia malayi Nuclear hormone receptor-like 1 0.0116 0.0645 0.0645
Loa Loa (eye worm) steroid hormone receptor 0.022 0.128 0.128
Schistosoma mansoni coup transcription factor 0.022 0.128 0.1323
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0104 0.0569 0.0569
Brugia malayi Nuclear hormone receptor E75 0.0104 0.0569 0.0569
Loa Loa (eye worm) hypothetical protein 0.1642 1 1
Entamoeba histolytica P-glycoprotein-2, putative 0.0011 0 0.5
Brugia malayi nuclear receptor NHR-88 0.0104 0.0569 0.0569
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0104 0.0569 0.0588
Schistosoma mansoni nuclear receptor 0.0104 0.0569 0.0588
Loa Loa (eye worm) hypothetical protein 0.0104 0.0569 0.0569
Loa Loa (eye worm) nuclear receptor NHR-67 0.0104 0.0569 0.0569
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.022 0.128 0.1428
Plasmodium falciparum multidrug resistance protein 1 0.0011 0 0.5
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0011 0 0.5
Schistosoma mansoni nuclear hormone receptor 0.022 0.128 0.1323
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0011 0 0.5
Onchocerca volvulus 0.022 0.128 0.128
Schistosoma mansoni hypothetical protein 0.0047 0.0222 0.023
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0104 0.0569 0.0588
Trypanosoma brucei cytochrome P450, putative 0.0013 0.0014 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.022 0.128 0.128
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0011 0 0.5
Brugia malayi Nuclear hormone receptor E75 0.0104 0.0569 0.0569
Loa Loa (eye worm) hypothetical protein 0.0104 0.0569 0.0569
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.022 0.128 0.128
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0011 0 0.5
Brugia malayi nuclear receptor NHR-67 0.0104 0.0569 0.0569
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0015 0.0028 0.0032
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0011 0 0.5
Echinococcus multilocularis GPCR, family 2 0.0015 0.0028 0.0032
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0104 0.0569 0.0635
Loa Loa (eye worm) hypothetical protein 0.0104 0.0569 0.0569
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0116 0.0645 0.0667
Trichomonas vaginalis abcb9, putative 0.0011 0 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.022 0.128 0.1428
Plasmodium vivax multidrug resistance protein 1, putative 0.0011 0 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.022 0.128 0.1428
Brugia malayi Nuclear hormone receptor-like 1 0.0116 0.0645 0.0645
Trichomonas vaginalis abcb9, putative 0.0011 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.022 0.128 0.128
Brugia malayi hypothetical protein 0.023 0.1345 0.1345
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0011 0 0.5
Echinococcus granulosus thyroid hormone receptor alpha 0.0104 0.0569 0.0588
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0011 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0048 0.0232 0.0232
Echinococcus granulosus ecdysone induced protein 78C 0.022 0.128 0.1323
Schistosoma mansoni thyroid hormone receptor 0.022 0.128 0.1323
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.022 0.128 0.1323
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0138 0.0138
Loa Loa (eye worm) hypothetical protein 0.0104 0.0569 0.0569
Brugia malayi Steroid receptor seven-up type 2 0.022 0.128 0.128
Trichomonas vaginalis ABC transporter, putative 0.0011 0 0.5
Entamoeba histolytica P-glyco protein 6, putative 0.0011 0 0.5
Schistosoma mansoni thyroid hormone receptor 0.022 0.128 0.1323
Schistosoma mansoni hypothetical protein 0.0033 0.0138 0.0142
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.022 0.128 0.1323
Trichomonas vaginalis ABC transporter, putative 0.0011 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.022 0.128 0.128
Schistosoma mansoni retinoic acid receptor RXR 0.1589 0.9673 1
Schistosoma mansoni nuclear hormone receptor 0.0104 0.0569 0.0588
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0015 0.0028 0.0028
Schistosoma mansoni survival motor neuron protein 0.0047 0.0222 0.023
Brugia malayi nuclear hormone receptor 0.022 0.128 0.128
Trypanosoma cruzi cytochrome P450, putative 0.0013 0.0014 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0.0028 0.0028
Loa Loa (eye worm) DR-78 0.0104 0.0569 0.0569
Brugia malayi nuclear receptor RXR 0.0116 0.0645 0.0645
Loa Loa (eye worm) hypothetical protein 0.022 0.128 0.128
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.022 0.128 0.1323
Loa Loa (eye worm) CYP4Cod1 0.0013 0.0014 0.0014
Brugia malayi Latrophilin receptor protein 2 0.0015 0.0028 0.0028
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0013 0.0014 0.5
Schistosoma mansoni hypothetical protein 0.0015 0.0028 0.0029
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.022 0.128 0.128
Trichomonas vaginalis abcb9, putative 0.0011 0 0.5
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0104 0.0569 0.0588
Brugia malayi nuclear hormone receptor 0.0104 0.0569 0.0569
Brugia malayi hypothetical protein 0.0104 0.0569 0.0569
Onchocerca volvulus 0.0104 0.0569 0.0569
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.022 0.128 0.1323
Loa Loa (eye worm) hypothetical protein 0.0116 0.0645 0.0645
Brugia malayi Nuclear hormone receptor family member nhr-40 0.022 0.128 0.128
Loa Loa (eye worm) hypothetical protein 0.0116 0.0645 0.0645
Brugia malayi Nuclear hormone receptor family member nhr-3 0.022 0.128 0.128
Schistosoma mansoni zinc finger protein 0.0104 0.0569 0.0588
Trichomonas vaginalis ABC transporter, putative 0.0011 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0116 0.0645 0.0645
Brugia malayi nuclear hormone receptor family member odr-7 0.0104 0.0569 0.0569
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0011 0 0.5
Entamoeba histolytica P-glycoprotein-2 0.0011 0 0.5
Loa Loa (eye worm) hypothetical protein 0.022 0.128 0.128
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.1473 0.8962 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.022 0.128 0.1323
Loa Loa (eye worm) hypothetical protein 0.022 0.128 0.128
Echinococcus granulosus FTZ F1 alpha 0.022 0.128 0.1323
Onchocerca volvulus 0.0104 0.0569 0.0569
Entamoeba histolytica P-glycoprotein-1 0.0011 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0033 0.0138 0.0138
Loa Loa (eye worm) hypothetical protein 0.022 0.128 0.128
Brugia malayi nuclear receptor RXR 0.0104 0.0569 0.0569
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0011 0 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0013 0.0014 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.022 0.128 0.1428
Entamoeba histolytica P-glycoprotein 5, putative 0.0011 0 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0232 0.0232
Onchocerca volvulus 0.0047 0.0222 0.0222
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0104 0.0569 0.0569
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.022 0.128 0.128
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0116 0.0645 0.0645
Loa Loa (eye worm) hypothetical protein 0.023 0.1345 0.1345
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0116 0.0645 0.072
Echinococcus granulosus nuclear receptor 2DBD gamma 0.022 0.128 0.1323
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0011 0 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.1589 0.9673 1
Schistosoma mansoni RAR-like nuclear receptor 0.022 0.128 0.1323
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.022 0.128 0.128
Brugia malayi Nuclear hormone receptor family member nhr-19 0.022 0.128 0.128
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0104 0.0569 0.0635
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0011 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.022 0.128 0.128
Loa Loa (eye worm) hypothetical protein 0.022 0.128 0.128
Loa Loa (eye worm) hypothetical protein 0.0104 0.0569 0.0569
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0116 0.0645 0.0667
Schistosoma mansoni hypothetical protein 0.0165 0.0945 0.0977
Brugia malayi steroid hormone receptor 0.022 0.128 0.128
Echinococcus granulosus GPCR family 2 0.0015 0.0028 0.0029
Toxoplasma gondii ATP-binding cassette transporter ABC.B1 0.0011 0 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.022 0.128 0.1428
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0104 0.0569 0.0635
Loa Loa (eye worm) hypothetical protein 0.0116 0.0645 0.0645
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0232 0.0232
Loa Loa (eye worm) hypothetical protein 0.022 0.128 0.128
Trichomonas vaginalis ABC transporter, putative 0.0011 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0104 0.0569 0.0569
Echinococcus granulosus geminin 0.0165 0.0945 0.0977
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.022 0.128 0.128
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0104 0.0569 0.0569
Brugia malayi orphan nuclear receptor NR2E1 0.0104 0.0569 0.0569
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0116 0.0645 0.0667
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0015 0.0028 0.0029
Brugia malayi Nuclear hormone receptor family member nhr-25 0.022 0.128 0.128
Schistosoma mansoni hypothetical protein 0.0015 0.0028 0.0029
Loa Loa (eye worm) hypothetical protein 0.0104 0.0569 0.0569
Echinococcus multilocularis geminin 0.0165 0.0945 0.1054
Echinococcus multilocularis nuclear receptor nhr 48 0.0104 0.0569 0.0635
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0011 0 0.5
Echinococcus granulosus nuclear receptor nhr 48 0.0104 0.0569 0.0588
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0104 0.0569 0.0588
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0011 0 0.5
Loa Loa (eye worm) nuclear hormone receptor 0.0104 0.0569 0.0569
Echinococcus granulosus Nuclear hormone receptor HR96 0.0104 0.0569 0.0588
Brugia malayi Cytochrome P450 family protein 0.0013 0.0014 0.0014
Schistosoma mansoni hypothetical protein 0.0165 0.0945 0.0977
Brugia malayi hypothetical protein 0.0116 0.0645 0.0645
Echinococcus granulosus nuclear receptor 2DBD gamma 0.022 0.128 0.1323
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0011 0 0.5
Schistosoma mansoni hypothetical protein 0.0015 0.0028 0.0029
Brugia malayi nuclear hormone receptor family member nhr-6 0.0104 0.0569 0.0569
Leishmania major cytochrome p450-like protein 0.0013 0.0014 1
Onchocerca volvulus Protein ultraspiracle homolog 0.022 0.128 0.128
Loa Loa (eye worm) hypothetical protein 0.0104 0.0569 0.0569
Mycobacterium tuberculosis Probable transmembrane multidrug efflux pump 0.0011 0 0.5
Echinococcus granulosus Nuclear hormone receptor HR96 0.0104 0.0569 0.0588
Entamoeba histolytica P-glycoprotein-5 0.0011 0 0.5
Echinococcus multilocularis FTZ F1 alpha 0.022 0.128 0.1428
Brugia malayi conserved hypotetical protein 0.0104 0.0569 0.0569
Brugia malayi photoreceptor-specific nuclear receptor 0.022 0.128 0.128
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0015 0.0028 0.0029
Brugia malayi hypothetical protein 0.0116 0.0645 0.0645
Echinococcus multilocularis thyroid hormone receptor alpha 0.022 0.128 0.1428
Entamoeba histolytica P-glycoprotein-2 0.0011 0 0.5
Brugia malayi ecdysone receptor 0.0104 0.0569 0.0569
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0011 0 0.5
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0011 0 0.5
Onchocerca volvulus Bile acid receptor homolog 0.1642 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.022 0.128 0.128
Schistosoma mansoni steroid hormone receptor ad4bp 0.022 0.128 0.1323
Echinococcus granulosus survival motor neuron protein 1 0.023 0.1345 0.139
Loa Loa (eye worm) hypothetical protein 0.022 0.128 0.128
Brugia malayi Nuclear hormone receptor family member nhr-14 0.022 0.128 0.128
Echinococcus multilocularis survival motor neuron protein 1 0.023 0.1345 0.15
Loa Loa (eye worm) cytochrome P450 family protein 0.0013 0.0014 0.0014
Brugia malayi nuclear receptor NHR-88 0.022 0.128 0.128
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0011 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.022 0.128 0.128
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.022 0.128 0.128
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.0222 0.0222
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.022 0.128 0.1323
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0011 0 0.5
Schistosoma mansoni nuclear receptor nhr-48 0.0104 0.0569 0.0588
Loa Loa (eye worm) hypothetical protein 0.0104 0.0569 0.0569
Schistosoma mansoni retinoid-x-receptor (RXR) 0.022 0.128 0.1323
Schistosoma mansoni nuclear hormone receptor 0.0104 0.0569 0.0588
Loa Loa (eye worm) hypothetical protein 0.0116 0.0645 0.0645
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0011 0 0.5
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0011 0 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.022 0.128 0.1428
Loa Loa (eye worm) hypothetical protein 0.0104 0.0569 0.0569
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0232 0.0232
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0011 0 0.5
Chlamydia trachomatis ABC transporter ATP binding protein/permease 0.0011 0 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.022 0.128 0.1428
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.022 0.128 0.1323
Schistosoma mansoni Tr4/Tr2 (homologue) 0.022 0.128 0.1323
Loa Loa (eye worm) latrophilin receptor protein 2 0.0015 0.0028 0.0028

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 4.8 uM Cytotoxicity against human MDA-MB-231 cells assessed as growth inhibition after 72 hrs ChEMBL. 21295381
IC50 (functional) = 7.3 uM Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs ChEMBL. 21295381
Inhibition (functional) = 1.8 % Antiinflammatory activity against xylene-induced ear edema in Kunming mouse assessed as reduction in ear swelling weight at 100 mg, ip administered 2 hrs post challenge measured after 30 mins ChEMBL. 21295381
Inhibition (functional) = 6.5 % Antiinflammatory activity against xylene-induced ear edema in Kunming mouse assessed as reduction in ear swelling thickness at 100 mg, ip administered 2 hrs post challenge measured after 30 mins ChEMBL. 21295381

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 21295381

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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