Detailed information for compound 1492891

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 518.43 | Formula: C30H25Cl2NO3
  • H donors: 0 H acceptors: 2 LogP: 7.96 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc(cc1)c1c(c2ccccc2)c2n(c1C(=O)COC(=O)c1cccc(c1)Cl)CC(C2)(C)C
  • InChi: 1S/C30H25Cl2NO3/c1-30(2)16-24-26(19-7-4-3-5-8-19)27(20-11-13-22(31)14-12-20)28(33(24)18-30)25(34)17-36-29(35)21-9-6-10-23(32)15-21/h3-15H,16-18H2,1-2H3
  • InChiKey: PBOXGQXDYZQYDY-UHFFFAOYSA-N  


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
Loa Loa (eye worm) hypothetical protein 0.0167 0.0523 0.0523
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0316 0.1053 0.1009
Loa Loa (eye worm) hypothetical protein 0.0037 0.0061 0.0061
Echinococcus multilocularis FTZ F1 alpha 0.0316 0.1053 0.1009
Loa Loa (eye worm) hypothetical protein 0.0149 0.046 0.046
Loa Loa (eye worm) hypothetical protein 0.0316 0.1053 0.1053
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.0121 0.008
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0316 0.1053 0.0916
Loa Loa (eye worm) cytochrome P450 family protein 0.0031 0.0041 0.0041
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0149 0.046 0.042
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0316 0.1053 0.1016
Loa Loa (eye worm) steroid hormone receptor 0.0316 0.1053 0.1053
Loa Loa (eye worm) hypothetical protein 0.2837 1 1
Schistosoma mansoni survival motor neuron protein 0.0052 0.0115 0.0079
Schistosoma mansoni zinc finger protein 0.0149 0.046 0.0581
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0316 0.1053 0.1053
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0316 0.1053 0.1016
Brugia malayi nuclear hormone receptor 0.0149 0.046 0.042
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0316 0.1053 0.1053
Loa Loa (eye worm) nuclear hormone receptor 0.0149 0.046 0.046
Brugia malayi nuclear hormone receptor family member odr-7 0.0149 0.046 0.042
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0316 0.1053 0.1053
Loa Loa (eye worm) hypothetical protein 0.0149 0.046 0.046
Loa Loa (eye worm) DR-78 0.0149 0.046 0.046
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0149 0.046 0.046
Brugia malayi hypothetical protein 0.0167 0.0523 0.0484
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0316 0.1053 0.1016
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0316 0.1053 0.1009
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0316 0.1053 0.1053
Echinococcus multilocularis thyroid hormone receptor alpha 0.0316 0.1053 0.1009
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0149 0.046 0.0581
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0316 0.1053 0.1016
Schistosoma mansoni nuclear receptor 0.0149 0.046 0.0581
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0316 0.1053 0.1016
Loa Loa (eye worm) hypothetical protein 0.0149 0.046 0.046
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0316 0.1053 0.1016
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0316 0.1053 0.1053
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0316 0.1053 0.0916
Loa Loa (eye worm) hypothetical protein 0.0316 0.1053 0.1053
Schistosoma mansoni retinoic acid receptor RXR 0.1972 0.6931 1
Brugia malayi Steroid receptor seven-up type 2 0.0316 0.1053 0.1016
Brugia malayi photoreceptor-specific nuclear receptor 0.0316 0.1053 0.1016
Brugia malayi hypothetical protein 0.0255 0.0835 0.0797
Trypanosoma cruzi cytochrome P450, putative 0.0031 0.0041 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0316 0.1053 0.1444
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0167 0.0523 0.0523
Echinococcus multilocularis survival motor neuron protein 1 0.0255 0.0835 0.0638
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0149 0.046 0.0349
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0167 0.0523 0.0108
Brugia malayi Nuclear hormone receptor-like 1 0.0316 0.1053 0.1016
Brugia malayi hypothetical protein 0.0149 0.046 0.042
Brugia malayi hypothetical protein 0.0167 0.0523 0.0484
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.0121 0.0121
Echinococcus granulosus ecdysone induced protein 78C 0.0316 0.1053 0.0916
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0316 0.1053 0.1444
Onchocerca volvulus 0.0149 0.046 0.0349
Onchocerca volvulus Protein ultraspiracle homolog 0.0316 0.1053 0.0949
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0316 0.1053 0.1016
Schistosoma mansoni nuclear receptor nhr-48 0.0149 0.046 0.0581
Loa Loa (eye worm) cytochrome P450 family protein 0.0031 0.0041 0.0041
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0316 0.1053 0.1444
Brugia malayi nuclear receptor RXR 0.0149 0.046 0.042
Loa Loa (eye worm) hypothetical protein 0.0167 0.0523 0.0523
Brugia malayi steroid hormone receptor 0.0316 0.1053 0.1016
Brugia malayi nuclear hormone receptor family member nhr-6 0.0149 0.046 0.042
Loa Loa (eye worm) hypothetical protein 0.0316 0.1053 0.1053
Loa Loa (eye worm) hypothetical protein 0.0149 0.046 0.046
Loa Loa (eye worm) hypothetical protein 0.0316 0.1053 0.1053
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0316 0.1053 0.1016
Brugia malayi hypothetical protein 0.0149 0.046 0.042
Brugia malayi nuclear hormone receptor 0.0316 0.1053 0.1016
Brugia malayi conserved hypotetical protein 0.0149 0.046 0.042
Brugia malayi nuclear receptor RXR 0.0167 0.0523 0.0484
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0316 0.1053 0.0916
Schistosoma mansoni steroid hormone receptor ad4bp 0.0316 0.1053 0.1444
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.1805 0.6338 1
Loa Loa (eye worm) CYP4Cod1 0.0031 0.0041 0.0041
Brugia malayi Cytochrome P450 family protein 0.0032 0.0044 0.0002
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0316 0.1053 0.1053
Echinococcus granulosus retinoic acid receptor rxr beta a 0.1972 0.6931 1
Echinococcus granulosus FTZ F1 alpha 0.0316 0.1053 0.0916
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0316 0.1053 0.1016
Loa Loa (eye worm) hypothetical protein 0.0149 0.046 0.046
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0316 0.1053 0.1009
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0316 0.1053 0.0916
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0316 0.1053 0.1016
Brugia malayi nuclear receptor NHR-88 0.0149 0.046 0.042
Loa Loa (eye worm) hypothetical protein 0.0149 0.046 0.046
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0316 0.1053 0.0949
Schistosoma mansoni hypothetical protein 0.0183 0.0579 0.0754
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0316 0.1053 0.1053
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0316 0.1053 0.1009
Schistosoma mansoni hypothetical protein 0.0183 0.0579 0.0754
Loa Loa (eye worm) hypothetical protein 0.0167 0.0523 0.0523
Loa Loa (eye worm) hypothetical protein 0.0149 0.046 0.046
Echinococcus multilocularis geminin 0.0183 0.0579 0.0202
Onchocerca volvulus 0.0316 0.1053 0.0949
Loa Loa (eye worm) hypothetical protein 0.0149 0.046 0.046
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0316 0.1053 0.1016
Schistosoma mansoni nuclear hormone receptor 0.0149 0.046 0.0581
Loa Loa (eye worm) hypothetical protein 0.0316 0.1053 0.1053
Brugia malayi nuclear receptor NHR-67 0.0149 0.046 0.042
Loa Loa (eye worm) hypothetical protein 0.0149 0.046 0.046
Trypanosoma brucei cytochrome P450, putative 0.0031 0.0041 0.5
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0149 0.046 0.0581
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0316 0.1053 0.1009
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0316 0.1053 0.1009
Schistosoma mansoni coup transcription factor 0.0316 0.1053 0.1444
Loa Loa (eye worm) hypothetical protein 0.0149 0.046 0.046
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.0061 0.002
Brugia malayi nuclear receptor NHR-88 0.0316 0.1053 0.1016
Loa Loa (eye worm) cytochrome P450 family protein 0.0032 0.0044 0.0044
Loa Loa (eye worm) hypothetical protein 0.0255 0.0835 0.0835
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0316 0.1053 0.1444
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0031 0.0041 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0316 0.1053 0.1016
Schistosoma mansoni nuclear hormone receptor 0.0149 0.046 0.0581
Loa Loa (eye worm) hypothetical protein 0.0167 0.0523 0.0523
Brugia malayi Nuclear hormone receptor-like 1 0.0167 0.0523 0.0484
Echinococcus multilocularis ecdysone induced protein 78C 0.0316 0.1053 0.1009
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0316 0.1053 0.1444
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0052 0.0115 0.0074
Loa Loa (eye worm) hypothetical protein 0.0149 0.046 0.046
Schistosoma mansoni thyroid hormone receptor 0.0316 0.1053 0.1444
Loa Loa (eye worm) hypothetical protein 0.0149 0.046 0.046
Loa Loa (eye worm) hypothetical protein 0.0149 0.046 0.046
Loa Loa (eye worm) hypothetical protein 0.0316 0.1053 0.1053
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.0121 0.008
Schistosoma mansoni nuclear receptor 0.0149 0.046 0.0581
Schistosoma mansoni hypothetical protein 0.0052 0.0115 0.0079
Schistosoma mansoni thyroid hormone receptor 0.0316 0.1053 0.1444
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0167 0.0523 0.0098
Loa Loa (eye worm) hypothetical protein 0.0054 0.0121 0.0121
Loa Loa (eye worm) hypothetical protein 0.0167 0.0523 0.0523
Leishmania major cytochrome p450-like protein 0.0031 0.0041 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0316 0.1053 0.0916
Brugia malayi Nuclear hormone receptor-like 1 0.0167 0.0523 0.0484
Schistosoma mansoni RAR-like nuclear receptor 0.0316 0.1053 0.1444
Echinococcus granulosus geminin 0.0183 0.0579 0.0183
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0316 0.1053 0.1444
Brugia malayi tailless protein 0.0149 0.046 0.042
Trypanosoma cruzi cytochrome P450, putative 0.0031 0.0041 0.5
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0149 0.046 0.0349
Brugia malayi orphan nuclear receptor NR2E1 0.0149 0.046 0.042
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0167 0.0523 0.0673
Brugia malayi Nuclear hormone receptor E75 0.0149 0.046 0.042
Brugia malayi Nuclear hormone receptor E75 0.0149 0.046 0.042
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0167 0.0523 0.0673
Loa Loa (eye worm) hypothetical protein 0.0316 0.1053 0.1053
Schistosoma mansoni nuclear hormone receptor 0.0316 0.1053 0.1444
Onchocerca volvulus Bile acid receptor homolog 0.2837 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0316 0.1053 0.0916
Echinococcus granulosus survival motor neuron protein 1 0.0255 0.0835 0.058
Brugia malayi ecdysone receptor 0.0149 0.046 0.042
Onchocerca volvulus 0.0149 0.046 0.0349
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0316 0.1053 0.1016
Loa Loa (eye worm) nuclear receptor NHR-67 0.0149 0.046 0.046

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 5.2 uM Cytotoxicity against human MDA-MB-231 cells assessed as growth inhibition after 72 hrs ChEMBL. 21295381
IC50 (functional) > 50 uM Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs ChEMBL. 21295381
Inhibition (functional) = 1.4 % 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
Inhibition (functional) = 3.5 % 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

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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