Detailed information for compound 941408

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 965.105 | Formula: C52H86Cl4N8
  • H donors: 2 H acceptors: 2 LogP: 13.39 Rotable bonds: 24
    Rule of 5 violations (Lipinski): 2
  • SMILES: C[N+](CCCCC/C/1=C/2\C=CC(=N2)/C(=c\2/cc/c(=C(/C3=N/C(=C(\c4[nH]c1cc4)/CCCCC[N+](C)(C)C)/C=C3)\CCCCC[N+](C)(C)C)/[nH]2)/CCCCC[N+](C)(C)C)(C)C.[Cl-].[Cl-].[Cl-].[Cl-]
  • InChi: 1S/C52H86N8.4ClH/c1-57(2,3)37-21-13-17-25-41-45-29-31-47(53-45)42(26-18-14-22-38-58(4,5)6)49-33-35-51(55-49)44(28-20-16-24-40-60(10,11)12)52-36-34-50(56-52)43(48-32-30-46(41)54-48)27-19-15-23-39-59(7,8)9;;;;/h29-36,53,56H,13-28,37-40H2,1-12H3;4*1H/q+4;;;;/p-4/b45-41-,46-41-,47-42-,48-43-,49-42-,50-43-,51-44-,52-44-;;;;
  • InChiKey: OAEOZWZRLOITAY-SAXLFLKOSA-J  


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
Brugia malayi RNA, U transporter 1 0.0083 0.227 0.426
Echinococcus multilocularis snurportin 1 0.0313 0.9283 1
Leishmania major importin beta-1 subunit, putative 0.0024 0.045 0.0592
Brugia malayi RNA recognition motif domain containing protein 0.0063 0.1656 0.3107
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0313 0.9283 1
Trypanosoma brucei ingi protein (ORF1) 0.0097 0.2697 0.2595
Echinococcus granulosus GTP binding nuclear protein Ran 0.0022 0.0383 0.0413
Trichomonas vaginalis ribonuclease H1, putative 0.009 0.2464 1
Plasmodium falciparum importin beta, putative 0.0029 0.062 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.1656 0.1656
Schistosoma mansoni DNA polymerase eta 0.002 0.0323 0.0323
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0323 0.0189
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0323 0.0189
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0323 0.0189
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0323 0.0189
Plasmodium vivax importin-beta 2, putative 0.0029 0.062 1
Echinococcus multilocularis importin subunit beta 1 0.0029 0.062 0.0667
Brugia malayi RNase H family protein 0.009 0.2464 0.4623
Schistosoma mansoni tar DNA-binding protein 0.0063 0.1656 0.1656
Schistosoma mansoni tar DNA-binding protein 0.0063 0.1656 0.1656
Echinococcus granulosus snurportin 1 0.0313 0.9283 1
Echinococcus granulosus dna polymerase eta 0.002 0.0323 0.0348
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0022 0.0383 0.0279
Trypanosoma brucei ribonuclease H1 0.009 0.2464 0.2359
Treponema pallidum ribonuclease H (rnhA) 0.009 0.2464 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0323 0.0189
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0323 0.0189
Trypanosoma brucei hypothetical protein, conserved 0.0097 0.2697 0.2595
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0323 0.0189
Schistosoma mansoni phosphoglucomutase 0.009 0.2464 0.2464
Trichomonas vaginalis importin beta-1, putative 0.0024 0.045 0.0592
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0323 0.0189
Trypanosoma cruzi ribonuclease H1, putative 0.009 0.2464 1
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.002 0.0323 0.0348
Brugia malayi RNase H family protein 0.009 0.2464 0.4623
Brugia malayi N-terminal motif family protein 0.0183 0.533 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0323 0.0189
Loa Loa (eye worm) TAR-binding protein 0.0063 0.1656 0.1784
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.045 0.0592
Loa Loa (eye worm) hypothetical protein 0.002 0.0323 0.0348
Trichomonas vaginalis ran, putative 0.0022 0.0383 0.0279
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0022 0.0383 0.1555
Schistosoma mansoni terminal deoxycytidyl transferase 0.002 0.0323 0.0323
Schistosoma mansoni importin beta-1 0.0029 0.062 0.062
Entamoeba histolytica Ran family GTPase 0.0022 0.0383 0.471
Trypanosoma brucei ingi protein (ORF1) 0.0097 0.2697 0.2595
Schistosoma mansoni phosphoglucomutase 0.009 0.2464 0.2464
Echinococcus multilocularis ribonuclease H1 0.009 0.2464 0.2655
Schistosoma mansoni hypothetical protein 0.0313 0.9283 0.9283
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.009 0.2464 0.5
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0022 0.0383 0.0719
Brugia malayi ImpB/MucB/SamB family protein 0.002 0.0323 0.0607
Brugia malayi RNA binding protein 0.0063 0.1656 0.3107
Loa Loa (eye worm) hypothetical protein 0.0029 0.062 0.0667
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0097 0.2697 0.2595
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.1656 0.1784
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0323 0.0189
Toxoplasma gondii HEAT repeat-containing protein 0.0029 0.062 0.2514
Toxoplasma gondii ribonuclease HI protein 0.009 0.2464 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.1656 0.1656
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.002 0.0323 0.0348
Echinococcus multilocularis dna polymerase eta 0.002 0.0323 0.0348
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0323 0.0189
Schistosoma mansoni ran 0.0022 0.0383 0.0383
Echinococcus granulosus ribonuclease H1 0.009 0.2464 0.2655
Mycobacterium tuberculosis Conserved hypothetical protein 0.002 0.0323 0.5
Onchocerca volvulus Ribonuclease H1 homolog 0.009 0.2464 0.4623
Giardia lamblia Ribonuclease H 0.009 0.2464 1
Trypanosoma cruzi importin beta-1 subunit, putative 0.0024 0.045 0.0592
Echinococcus granulosus dna polymerase kappa 0.002 0.0323 0.0348
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.045 0.0592
Trypanosoma cruzi ribonuclease H1, putative 0.009 0.2464 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.002 0.0323 0.0323
Leishmania major GTP-binding protein, putative 0.0022 0.0383 0.0279
Trypanosoma brucei DNA polymerase eta, putative 0.002 0.0323 0.0189
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0183 0.533 1
Schistosoma mansoni ran 0.0022 0.0383 0.0383
Loa Loa (eye worm) RNA binding protein 0.0063 0.1656 0.1784
Leishmania major ribonuclease H1, putative 0.009 0.2464 1
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.062 0.0489
Echinococcus multilocularis dna polymerase kappa 0.002 0.0323 0.0348
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0323 0.0189
Brugia malayi TAR-binding protein 0.0063 0.1656 0.3107
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.002 0.0323 0.0348
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0022 0.0383 0.0413
Loa Loa (eye worm) hypothetical protein 0.0183 0.533 0.5742
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.062 0.0489
Brugia malayi ImpB/MucB/SamB family protein 0.002 0.0323 0.0607
Trypanosoma brucei RNA helicase, putative 0.0336 1 1
Trypanosoma brucei unspecified product 0.002 0.0323 0.0189
Entamoeba histolytica hypothetical protein 0.0024 0.045 1
Mycobacterium ulcerans DNA polymerase IV 0.002 0.0323 0.5
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0022 0.0383 0.0279
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.002 0.0323 0.5
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0022 0.0383 0.0279
Brugia malayi RNase H family protein 0.009 0.2464 0.4623
Brugia malayi Importin beta-1 subunit 0.0029 0.062 0.1162
Mycobacterium ulcerans DNA polymerase IV 0.002 0.0323 0.5
Echinococcus multilocularis tar DNA binding protein 0.0063 0.1656 0.1784
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0022 0.0383 0.0249
Schistosoma mansoni phosphoglucomutase 0.009 0.2464 0.2464
Trypanosoma brucei unspecified product 0.0097 0.2697 0.2595
Echinococcus granulosus tar DNA binding protein 0.0063 0.1656 0.1784
Schistosoma mansoni tar DNA-binding protein 0.0063 0.1656 0.1656
Echinococcus granulosus importin subunit beta 1 0.0029 0.062 0.0667
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0022 0.0383 0.0413
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0323 0.0189

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) 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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