Detailed information for compound 150603

Basic information

Technical information
  • TDR Targets ID: 150603
  • Name: 3-(4-benzylpiperazin-1-yl)-N-[7-[3-(4-benzylp iperazin-1-yl)propanoylamino]-9-oxofluoren-2- yl]propanamide
  • MW: 670.842 | Formula: C41H46N6O3
  • H donors: 2 H acceptors: 3 LogP: 3.97 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(Nc1ccc2c(c1)C(=O)c1c2ccc(c1)NC(=O)CCN1CCN(CC1)Cc1ccccc1)CCN1CCN(CC1)Cc1ccccc1
  • InChi: 1S/C41H46N6O3/c48-39(15-17-44-19-23-46(24-20-44)29-31-7-3-1-4-8-31)42-33-11-13-35-36-14-12-34(28-38(36)41(50)37(35)27-33)43-40(49)16-18-45-21-25-47(26-22-45)30-32-9-5-2-6-10-32/h1-14,27-28H,15-26,29-30H2,(H,42,48)(H,43,49)
  • InChiKey: JOBCIGYIYJEURT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(4-benzylpiperazin-1-yl)-N-[7-[3-(4-benzylpiperazin-1-yl)propanoylamino]-9-oxo-fluoren-2-yl]propanamide
  • 3-(4-benzyl-1-piperazinyl)-N-[7-[[3-(4-benzyl-1-piperazinyl)-1-oxopropyl]amino]-9-oxo-2-fluorenyl]propanamide
  • N-[9-oxo-7-[3-[4-(phenylmethyl)piperazin-1-yl]propanoylamino]fluoren-2-yl]-3-[4-(phenylmethyl)piperazin-1-yl]propanamide
  • 3-(4-benzylpiperazino)-N-[7-[3-(4-benzylpiperazino)propanoylamino]-9-keto-fluoren-2-yl]propionamide
  • N-[9-oxo-7-[[1-oxo-3-[4-(phenylmethyl)-1-piperazinyl]propyl]amino]-2-fluorenyl]-3-[4-(phenylmethyl)-1-piperazinyl]propanamide
  • 3-[4-(benzyl)piperazin-1-yl]-N-[7-[3-[4-(benzyl)piperazin-1-yl]propanoylamino]-9-keto-fluoren-2-yl]propionamide

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
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0063 0.0386 0.0255
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.006 0.0335 0.0336
Brugia malayi PAS domain containing protein 0.0049 0.008 0.0068
Loa Loa (eye worm) hypothetical protein 0.007 0.0562 0.0574
Schistosoma mansoni hypothetical protein 0.017 0.2762 0.2888
Schistosoma mansoni gabp alpha 0.0077 0.0708 0.0728
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0318 0.6059 0.5
Brugia malayi Ets-domain containing protein 0.0077 0.0708 0.0728
Brugia malayi hypothetical protein 0.0226 0.4007 0.4198
Echinococcus granulosus geminin 0.017 0.2762 0.2888
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0475 0.9525 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0475 0.9525 1
Schistosoma mansoni single-minded 0.0049 0.008 0.0068
Trypanosoma brucei RNA helicase, putative 0.03 0.5648 0.5929
Loa Loa (eye worm) thymidylate synthase 0.0475 0.9525 1
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0318 0.6059 0.4888
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0152 0.2365 0.2483
Echinococcus granulosus GA binding protein alpha chain 0.0077 0.0708 0.0728
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.007 0.0562 0.0574
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0106 0.1342 0.1394
Schistosoma mansoni ets-related 0.0234 0.4184 0.4383
Chlamydia trachomatis oxoacyl-ACP synthase III 0.0318 0.6059 0.5
Brugia malayi Pre-SET motif family protein 0.0436 0.8665 0.9095
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0063 0.0386 0.039
Echinococcus multilocularis GA binding protein alpha chain 0.0077 0.0708 0.0728
Schistosoma mansoni aryl hydrocarbon receptor 0.0049 0.008 0.0068
Brugia malayi hypothetical protein 0.0163 0.2623 0.2742
Mycobacterium tuberculosis Hypothetical protein 0.0226 0.4007 0.1861
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0063 0.0386 0.039
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0258 0.4712 0.4939
Trichomonas vaginalis set domain proteins, putative 0.0496 1 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0055 0.0219 0.023
Loa Loa (eye worm) hypoxia-induced factor 1 0.0151 0.2342 0.2447
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0436 0.8665 0.9095
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0106 0.1342 0.1394
Brugia malayi Fli-1 protein 0.0234 0.4184 0.4383
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0321 0.6111 0.6415
Toxoplasma gondii melibiase subfamily protein 0.0106 0.1342 0.1274
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0321 0.6111 0.6415
Echinococcus granulosus histone lysine methyltransferase setb 0.0063 0.0386 0.039
Mycobacterium ulcerans thymidylate synthase 0.0475 0.9525 1
Loa Loa (eye worm) hypothetical protein 0.0335 0.6427 0.6742
Echinococcus granulosus thymidylate synthase 0.0475 0.9525 1
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0318 0.6059 0.4888
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0106 0.1342 0.1394
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0475 0.9525 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0475 0.9525 1
Schistosoma mansoni hypothetical protein 0.0053 0.0182 0.0175
Loa Loa (eye worm) hypothetical protein 0.0066 0.046 0.0467
Echinococcus multilocularis thymidylate synthase 0.0475 0.9525 1
Loa Loa (eye worm) hypothetical protein 0.0163 0.2623 0.2742
Brugia malayi hypothetical protein 0.0129 0.185 0.1929
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0152 0.2365 0.2483
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0077 0.0708 0.0728
Schistosoma mansoni hypothetical protein 0.017 0.2762 0.2888
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0475 0.9525 1
Loa Loa (eye worm) camk/mapkapk/mnk protein kinase 0.0454 0.9066 0.9517
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.0318 0.6059 0.4888
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0063 0.0386 0.039
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0475 0.9525 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0226 0.4007 0.4207
Schistosoma mansoni hypothetical protein 0.03 0.5648 0.5922
Brugia malayi follicle stimulating hormone receptor 0.0258 0.4712 0.4939
Brugia malayi Protein kinase domain containing protein 0.0454 0.9066 0.9517
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0475 0.9525 1
Brugia malayi Pre-SET motif family protein 0.0063 0.0386 0.039
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.0318 0.6059 0.6207
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0321 0.6111 0.6415
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0106 0.1342 0.1394
Brugia malayi hypoxia-induced factor 1 0.0151 0.2342 0.2447
Loa Loa (eye worm) hypothetical protein 0.0063 0.0386 0.039
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0063 0.0386 0.039
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0106 0.1342 0.1394
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.0318 0.6059 0.4888
Echinococcus multilocularis geminin 0.017 0.2762 0.2888
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0063 0.0386 0.039
Leishmania major mitochondrial DNA polymerase beta 0.0321 0.6111 0.5231
Trichomonas vaginalis conserved hypothetical protein 0.0226 0.4007 0.3651
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0475 0.9525 1
Brugia malayi thymidylate synthase 0.0475 0.9525 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0106 0.1342 0.1394
Loa Loa (eye worm) fli-1 protein 0.0234 0.4184 0.4383
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0106 0.1342 0.1394
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.007 0.0562 0.0574
Brugia malayi Ets-domain containing protein 0.0077 0.0708 0.0728
Onchocerca volvulus 0.0475 0.9525 0.9506
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0475 0.9525 1
Brugia malayi Melibiase family protein 0.007 0.0562 0.0574
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0063 0.0386 0.039

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 25 uM Cytotoxicity measured in human ovarian cell line A2780 using sulforhodamine B (SRB) assay ChEMBL. 10411488
IC50 (functional) > 25 uM Cytotoxicity measured in human ovarian cell line CH1 using sulforhodamine B (SRB) assay. ChEMBL. 10411488
IC50 (functional) > 25 uM Cytotoxicity measured in human ovarian cell line SKOV-3 using sulforhodamine B (SRB) assay. ChEMBL. 10411488
IC50 (functional) > 25 uM Cytotoxicity measured in human ovarian cell line A2780 using sulforhodamine B (SRB) assay ChEMBL. 10411488
IC50 (functional) > 25 uM Cytotoxicity measured in human ovarian cell line CH1 using sulforhodamine B (SRB) assay. ChEMBL. 10411488
IC50 (functional) > 25 uM Cytotoxicity measured in human ovarian cell line SKOV-3 using sulforhodamine B (SRB) assay. ChEMBL. 10411488
IC50 (binding) > 50 uM Inhibitory activity against telomerase ChEMBL. 10411488
IC50 (binding) > 50 uM Inhibitory activity against telomerase ChEMBL. 10411488
Inhibition (binding) Inhibitory activity of the compound against taq polymerase at 10 uM; No inhibition ChEMBL. 10411488
Inhibition (binding) Inhibitory activity of the compound against taq polymerase at 20 uM; No inhibition ChEMBL. 10411488
Inhibition (binding) Inhibitory activity of the compound against taq polymerase at 50 uM; No inhibition ChEMBL. 10411488
Inhibition (binding) 0 Inhibitory activity of the compound against taq polymerase at 10 uM; No inhibition ChEMBL. 10411488
Inhibition (binding) 0 Inhibitory activity of the compound against taq polymerase at 20 uM; No inhibition ChEMBL. 10411488
Inhibition (binding) 0 Inhibitory activity of the compound against taq polymerase at 50 uM; No inhibition ChEMBL. 10411488

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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