Detailed information for compound 444183

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 451.559 | Formula: C29H29N3O2
  • H donors: 0 H acceptors: 3 LogP: 5.62 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(CCn1c(CN2C(=O)C(Cc3ccccc3)C(=O)c3c2cccc3)nc2c1cccc2)C
  • InChi: 1S/C29H29N3O2/c1-20(2)16-17-31-26-15-9-7-13-24(26)30-27(31)19-32-25-14-8-6-12-22(25)28(33)23(29(32)34)18-21-10-4-3-5-11-21/h3-15,20,23H,16-19H2,1-2H3
  • InChiKey: UHOIBFDUKQXRIN-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
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0318 0.0318
Loa Loa (eye worm) hypothetical protein 0.0026 0.0043 0.006
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0102 0.0585 0.0823
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0102 0.0585 0.0823
Leishmania major flap endonuclease-1 (FEN-1), putative 0.0026 0.0049 0.0068
Giardia lamblia Flap structure-specific endonuclease 0.0026 0.0049 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0043 0.006
Brugia malayi Nuclear hormone receptor E75 0.0048 0.0202 0.0285
Loa Loa (eye worm) hypothetical protein 0.0048 0.0202 0.0285
Schistosoma mansoni hypothetical protein 0.0036 0.012 0.012
Brugia malayi ecdysteroid receptor 0.0102 0.0585 0.0823
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0102 0.0585 0.0585
Brugia malayi Nuclear hormone receptor-like 1 0.0102 0.0585 0.0823
Loa Loa (eye worm) hypothetical protein 0.0054 0.0243 0.0342
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.1017 0.7105 0.7105
Brugia malayi hypothetical protein 0.0048 0.0202 0.0285
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0191 0.0198
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.012 0.012
Brugia malayi ImpB/MucB/SamB family protein 0.0045 0.0184 0.0258
Echinococcus multilocularis geminin 0.0172 0.1082 0.1126
Brugia malayi nuclear receptor NHR-88 0.0048 0.0202 0.0285
Loa Loa (eye worm) hypothetical protein 0.0102 0.0585 0.0823
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0191 0.0191
Loa Loa (eye worm) nuclear hormone receptor 0.0048 0.0202 0.0285
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0102 0.0585 0.0608
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0054 0.0243 0.0243
Plasmodium vivax flap endonuclease 1, putative 0.0026 0.0049 1
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.1017 0.7105 0.7105
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0102 0.0585 0.0585
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0102 0.0585 0.0823
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0102 0.0585 0.0608
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.002 0 0.5
Schistosoma mansoni DNA polymerase eta 0.0045 0.0184 0.0184
Schistosoma mansoni coup transcription factor 0.0102 0.0585 0.0585
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0191 0.0198
Echinococcus multilocularis dna polymerase eta 0.0045 0.0184 0.0191
Loa Loa (eye worm) hypothetical protein 0.0054 0.0243 0.0342
Echinococcus granulosus geminin 0.0172 0.1082 0.1082
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0102 0.0585 0.0823
Echinococcus granulosus Nuclear hormone receptor HR96 0.0048 0.0202 0.0202
Echinococcus granulosus FTZ F1 alpha 0.0102 0.0585 0.0585
Echinococcus multilocularis nuclear receptor nhr 48 0.0048 0.0202 0.021
Toxoplasma gondii flap structure-specific endonuclease 1, putative 0.0026 0.0049 0.1335
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0318 0.0318
Entamoeba histolytica Flap nuclease, putative 0.0026 0.0049 0.0068
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0054 0.0243 0.0243
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0102 0.0585 0.0608
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.1017 0.7105 0.7388
Schistosoma mansoni nuclear hormone receptor 0.0102 0.0585 0.0585
Schistosoma mansoni nuclear receptor nhr-48 0.0048 0.0202 0.0202
Brugia malayi Flap endonuclease-1 0.0026 0.0049 0.0068
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0048 0.0202 0.0285
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0102 0.0585 0.0585
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0191 0.0191
Brugia malayi hypothetical protein 0.0026 0.0043 0.006
Echinococcus multilocularis ecdysone induced protein 78C 0.0102 0.0585 0.0608
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.0318 0.0447
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0048 0.0202 0.0285
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0102 0.0585 0.0585
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative 0.0026 0.0049 0.0068
Echinococcus granulosus transcription factor Dp 1 0.0589 0.4054 0.4054
Loa Loa (eye worm) hypothetical protein 0.0045 0.0184 0.0258
Trypanosoma cruzi DNA polymerase eta, putative 0.0032 0.0088 0.0123
Loa Loa (eye worm) hypothetical protein 0.0054 0.0243 0.0342
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0102 0.0585 0.0608
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0102 0.0585 0.0608
Schistosoma mansoni nuclear hormone receptor 0.0048 0.0202 0.0202
Trypanosoma brucei DNA polymerase eta, putative 0.0045 0.0184 0.0258
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0102 0.0585 0.0823
Loa Loa (eye worm) hypothetical protein 0.0048 0.0202 0.0285
Brugia malayi conserved hypotetical protein 0.0048 0.0202 0.0285
Echinococcus granulosus ecdysone induced protein 78C 0.0102 0.0585 0.0585
Echinococcus granulosus Nuclear hormone receptor HR96 0.0048 0.0202 0.0202
Brugia malayi nuclear receptor NHR-67 0.0048 0.0202 0.0285
Onchocerca volvulus Bile acid receptor homolog 0.0102 0.0585 1
Schistosoma mansoni flap endonuclease-1 0.0024 0.0031 0.0031
Schistosoma mansoni retinoic acid receptor RXR 0.1424 1 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0045 0.0184 0.0258
Brugia malayi hypothetical protein 0.0036 0.012 0.0169
Schistosoma mansoni nuclear receptor 0.0048 0.0202 0.0202
Loa Loa (eye worm) hypothetical protein 0.0048 0.0202 0.0285
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0102 0.0585 0.0823
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.1017 0.7105 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0318 0.0318
Echinococcus multilocularis flap endonuclease 1 0.0026 0.0049 0.0051
Schistosoma mansoni hypothetical protein 0.0172 0.1082 0.1082
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative 0.0026 0.0049 0.0068
Echinococcus granulosus nuclear receptor nhr 48 0.0048 0.0202 0.0202
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0048 0.0202 0.0202
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0102 0.0585 0.0585
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.1017 0.7105 1
Brugia malayi tailless protein 0.0048 0.0202 0.0285
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0102 0.0585 0.0823
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0054 0.0243 0.0243
Brugia malayi photoreceptor-specific nuclear receptor 0.0102 0.0585 0.0823
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0032 0.0088 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.0585 0.0823
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0048 0.0202 0.0202
Loa Loa (eye worm) RNA binding protein 0.0064 0.0318 0.0447
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0102 0.0585 0.0585
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0102 0.0585 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.0585 0.0823
Loa Loa (eye worm) hypothetical protein 0.0048 0.0202 0.0285
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0318 0.0318
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0191 0.0268
Loa Loa (eye worm) hypothetical protein 0.0048 0.0202 0.0285
Loa Loa (eye worm) hypothetical protein 0.0048 0.0202 0.0285
Schistosoma mansoni hypothetical protein 0.0172 0.1082 0.1082
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0102 0.0585 0.0585
Brugia malayi RNA binding protein 0.0064 0.0318 0.0447
Loa Loa (eye worm) hypothetical protein 0.0102 0.0585 0.0823
Schistosoma mansoni thyroid hormone receptor 0.0102 0.0585 0.0585
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0102 0.0585 0.0823
Loa Loa (eye worm) hypothetical protein 0.0048 0.0202 0.0285
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0102 0.0585 0.0823
Loa Loa (eye worm) hypothetical protein 0.0048 0.0202 0.0285
Brugia malayi nuclear hormone receptor family member odr-7 0.0048 0.0202 0.0285
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0102 0.0585 0.0823
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.1017 0.7105 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0102 0.0585 0.0823
Plasmodium falciparum flap endonuclease 1 0.0026 0.0049 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0202 0.0285
Schistosoma mansoni thyroid hormone receptor 0.0102 0.0585 0.0585
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.1017 0.7105 1
Leishmania major DNA polymerase eta, putative 0.0045 0.0184 0.0258
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0043 0.006
Echinococcus multilocularis tar DNA binding protein 0.0064 0.0318 0.033
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.1017 0.7105 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0102 0.0585 0.0823
Loa Loa (eye worm) hypothetical protein 0.0102 0.0585 0.0823
Entamoeba histolytica hypothetical protein 0.0036 0.012 0.0169
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0102 0.0585 0.0585
Onchocerca volvulus Protein ultraspiracle homolog 0.0102 0.0585 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0048 0.0202 0.021
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0048 0.0202 0.0202
Brugia malayi steroid hormone receptor 0.0102 0.0585 0.0823
Schistosoma mansoni zinc finger protein 0.0048 0.0202 0.0202
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0191 0.0268
Brugia malayi nuclear receptor RXR 0.0048 0.0202 0.0285
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.012 0.0125
Entamoeba histolytica hypothetical protein 0.0036 0.012 0.0169
Echinococcus granulosus dna polymerase eta 0.0045 0.0184 0.0184
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0054 0.0243 0.0342
Brugia malayi Nuclear hormone receptor-like 1 0.0054 0.0243 0.0342
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0191 0.0191
Echinococcus granulosus thyroid hormone receptor alpha 0.0048 0.0202 0.0202
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0102 0.0585 0.0585
Entamoeba histolytica hypothetical protein 0.0036 0.012 0.0169
Loa Loa (eye worm) hypothetical protein 0.0048 0.0202 0.0285
Loa Loa (eye worm) nuclear receptor NHR-67 0.0048 0.0202 0.0285
Brugia malayi hypothetical protein 0.0048 0.0202 0.0285
Brugia malayi TAR-binding protein 0.0064 0.0318 0.0447
Brugia malayi nuclear receptor RXR 0.0054 0.0243 0.0342
Brugia malayi hypothetical protein 0.0054 0.0243 0.0342
Echinococcus granulosus tar DNA binding protein 0.0064 0.0318 0.0318
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0102 0.0585 0.0585
Loa Loa (eye worm) DR-78 0.0048 0.0202 0.0285
Echinococcus multilocularis thyroid hormone receptor alpha 0.0102 0.0585 0.0608
Mycobacterium ulcerans DNA polymerase IV 0.002 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0102 0.0585 0.0823
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0102 0.0585 0.0823
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0102 0.0585 0.0608
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.137 0.9618 1
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.1017 0.7105 1
Leishmania major DNA polymerase eta, putative 0.0032 0.0088 0.0123
Loa Loa (eye worm) hypothetical protein 0.0054 0.0243 0.0342
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0102 0.0585 0.0585
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0048 0.0202 0.021
Brugia malayi nuclear hormone receptor family member nhr-6 0.0048 0.0202 0.0285
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0102 0.0585 0.0823
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0048 0.0202 0.021
Loa Loa (eye worm) hypothetical protein 0.0102 0.0585 0.0823
Loa Loa (eye worm) flap endonuclease-1 0.0026 0.0049 0.0068
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0048 0.0202 0.0202
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0191 0.0191
Brugia malayi Steroid receptor seven-up type 2 0.0102 0.0585 0.0823
Brugia malayi nuclear receptor NHR-88 0.0102 0.0585 0.0823
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0054 0.0243 0.0253
Loa Loa (eye worm) hypothetical protein 0.0102 0.0585 0.0823
Loa Loa (eye worm) hypothetical protein 0.0054 0.0243 0.0342
Leishmania major hypothetical protein, conserved 0.0026 0.0043 0.006
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.0043 0.006
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0102 0.0585 0.0823
Echinococcus multilocularis transcription factor Dp 1 0.0589 0.4054 0.4215
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0102 0.0585 0.0823
Echinococcus multilocularis FTZ F1 alpha 0.0102 0.0585 0.0608
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0318 0.0318
Onchocerca volvulus 0.0102 0.0585 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0102 0.0585 0.0823
Mycobacterium ulcerans DNA polymerase IV 0.002 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0048 0.0202 0.0285
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0102 0.0585 0.0823
Loa Loa (eye worm) hypothetical protein 0.0048 0.0202 0.0285
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.0318 0.0447
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0102 0.0585 0.0823
Loa Loa (eye worm) hypothetical protein 0.0048 0.0202 0.0285
Mycobacterium tuberculosis Conserved hypothetical protein 0.002 0 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0102 0.0585 0.0585
Echinococcus granulosus flap endonuclease 1 0.0026 0.0049 0.0049
Loa Loa (eye worm) TAR-binding protein 0.0064 0.0318 0.0447
Schistosoma mansoni RAR-like nuclear receptor 0.0102 0.0585 0.0585
Brugia malayi orphan nuclear receptor NR2E1 0.0048 0.0202 0.0285
Brugia malayi hypothetical protein 0.0054 0.0243 0.0342
Schistosoma mansoni steroid hormone receptor ad4bp 0.0102 0.0585 0.0585
Brugia malayi Nuclear hormone receptor-like 1 0.0054 0.0243 0.0342
Brugia malayi ecdysone receptor 0.0048 0.0202 0.0285
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0102 0.0585 0.0823
Brugia malayi nuclear hormone receptor 0.0048 0.0202 0.0285
Trichomonas vaginalis flap endonuclease-1, putative 0.0026 0.0049 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0191 0.0191
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.012 0.012
Brugia malayi nuclear hormone receptor 0.0102 0.0585 0.0823
Loa Loa (eye worm) steroid hormone receptor 0.0102 0.0585 0.0823
Schistosoma mansoni nuclear hormone receptor 0.0048 0.0202 0.0202
Entamoeba histolytica hypothetical protein 0.0036 0.012 0.0169
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0048 0.0202 0.021
Schistosoma mansoni nuclear receptor 0.0048 0.0202 0.0202
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.1017 0.7105 1
Brugia malayi Nuclear hormone receptor E75 0.0048 0.0202 0.0285

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) = 20.09 uM Cytotoxicity against human Hep2 cells ChEMBL. 17616396
EC50 (functional) = 1.807 uM Antiviral activity against RSV Long in Hep2 cells ChEMBL. 17616396

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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