Detailed information for compound 1202318

Basic information

Technical information
  • TDR Targets ID: 1202318
  • Name: 3-[[4-(4-cyclohexylpiperazine-1-carbonyl)phen yl]methylamino]-4-(4-methylpiperidin-1-yl)cyc lobut-3-ene-1,2-dione
  • MW: 478.626 | Formula: C28H38N4O3
  • H donors: 1 H acceptors: 3 LogP: 3.95 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1CCN(CC1)C1=C(C(=O)C1=O)NCc1ccc(cc1)C(=O)N1CCN(CC1)C1CCCCC1
  • InChi: 1S/C28H38N4O3/c1-20-11-13-31(14-12-20)25-24(26(33)27(25)34)29-19-21-7-9-22(10-8-21)28(35)32-17-15-30(16-18-32)23-5-3-2-4-6-23/h7-10,20,23,29H,2-6,11-19H2,1H3
  • InChiKey: TVCYUDHPAXBYKG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]methylamino]-4-(4-methyl-1-piperidyl)cyclobut-3-ene-1,2-dione
  • 3-[[4-[(4-cyclohexyl-1-piperazinyl)-oxomethyl]phenyl]methylamino]-4-(4-methyl-1-piperidinyl)cyclobut-3-ene-1,2-dione
  • 3-[[4-(4-cyclohexylpiperazine-1-carbonyl)benzyl]amino]-4-(4-methyl-1-piperidyl)cyclobut-3-ene-1,2-quinone
  • 3-[[4-(4-cyclohexylpiperazin-1-yl)carbonylphenyl]methylamino]-4-(4-methylpiperidin-1-yl)cyclobut-3-ene-1,2-dione
  • 3-({4-[(4-cyclohexylpiperazin-1-yl)carbonyl]benzyl}amino)-4-(4-methylpiperidin-1-yl)cyclobut-3-ene-1,2-dione
  • MLS000586964
  • SMR000208894

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens hydroxyprostaglandin dehydrogenase 15-(NAD) Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Plasmodium falciparum steroid dehydrogenase, putative hydroxyprostaglandin dehydrogenase 15-(NAD) 266 aa 216 aa 22.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.003 0.0315 0.0794
Echinococcus multilocularis jumonji domain containing protein 0.0042 0.0865 0.2181
Echinococcus multilocularis inositol monophosphatase 1 0.0037 0.0624 0.1574
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0031 0.0366 0.0923
Schistosoma mansoni jumonji/arid domain-containing protein 0.0036 0.0619 0.1561
Brugia malayi MH2 domain containing protein 0.0144 0.5474 0.632
Echinococcus granulosus family S10 non peptidase ue S10 family 0.01 0.3471 0.8756
Schistosoma mansoni family S10 non-peptidase homologue (S10 family) 0.0111 0.3963 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0624 0.1574
Loa Loa (eye worm) jmjC domain-containing protein 0.0036 0.0619 0.0714
Plasmodium falciparum phd finger protein, putative 0.003 0.0333 1
Schistosoma mansoni family S10 unassigned peptidase (S10 family) 0.0111 0.3963 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0099 0.342 0.8629
Echinococcus multilocularis peregrin 0.003 0.0333 0.0841
Leishmania major serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10 0.0111 0.3963 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0366 0.0923
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0037 0.0624 0.0624
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.0111 0.3963 1
Plasmodium vivax hypothetical protein, conserved 0.003 0.0333 0.9112
Brugia malayi Pre-SET motif family protein 0.0031 0.0366 0.0422
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0037 0.0624 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0031 0.0366 0.0923
Giardia lamblia PHD finger protein 15 0.003 0.0333 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0062 0.1778 0.2053
Entamoeba histolytica hypothetical protein 0.0035 0.0573 0.9187
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0031 0.0366 0.0923
Loa Loa (eye worm) hypothetical protein 0.0031 0.0366 0.0422
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0624 0.1574
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0111 0.3963 1
Schistosoma mansoni inositol monophosphatase 0.0037 0.0624 0.1574
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.003 0.0333 0.0841
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0215 0.8662 1
Loa Loa (eye worm) PHD-finger family protein 0.003 0.0333 0.0385
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0624 0.1574
Brugia malayi hypothetical protein 0.0156 0.6009 0.6937
Schistosoma mansoni hypothetical protein 0.003 0.0333 0.0841
Brugia malayi Inositol-1 0.0037 0.0624 0.072
Trichomonas vaginalis inositol monophosphatase, putative 0.0037 0.0624 0.0624
Brugia malayi hypothetical protein 0.0035 0.0573 0.0662
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.5474 0.632
Loa Loa (eye worm) hypothetical protein 0.0111 0.3963 0.4576
Loa Loa (eye worm) inositol-1 0.0037 0.0624 0.072
Brugia malayi jmjC domain containing protein 0.0099 0.342 0.3948
Onchocerca volvulus Uncharacterized serine carboxypeptidase homolog 0.0111 0.3963 0.3755
Onchocerca volvulus 0.0156 0.6009 0.5871
Entamoeba histolytica hypothetical protein 0.0035 0.0573 0.9187
Brugia malayi Pre-SET motif family protein 0.0215 0.8662 1
Echinococcus granulosus lysine specific demethylase 5A 0.0036 0.0619 0.1561
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.5474 0.632
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0031 0.0366 0.5863
Toxoplasma gondii PHD-finger domain-containing protein 0.003 0.0333 0.5342
Echinococcus granulosus lysosomal protective protein 0.0111 0.3963 1
Toxoplasma gondii PHD-finger domain-containing protein 0.003 0.0333 0.5342
Brugia malayi PHD-finger family protein 0.003 0.0333 0.0385
Echinococcus granulosus jumonji domain containing protein 0.0042 0.0865 0.2181
Entamoeba histolytica hypothetical protein 0.0035 0.0573 0.9187
Loa Loa (eye worm) hypothetical protein 0.0052 0.1302 0.1504
Plasmodium vivax SET domain protein, putative 0.0031 0.0366 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0366 0.0923
Echinococcus multilocularis family S10 non peptidase ue (S10 family) 0.01 0.3471 0.8756
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.0111 0.3963 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0333 0.0385
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0031 0.0366 0.0923
Echinococcus granulosus inositol monophosphatase 1 0.0037 0.0624 0.1574
Echinococcus multilocularis lysine specific demethylase 5A 0.0036 0.0619 0.1561
Onchocerca volvulus 0.0031 0.0366 0.0034
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0 0.5
Brugia malayi Bromodomain containing protein 0.003 0.0333 0.0385
Schistosoma mansoni jumonji domain containing protein 0.0078 0.2507 0.6325
Trichomonas vaginalis set domain proteins, putative 0.0245 1 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0037 0.0624 0.0624
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0573 0.1446
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0099 0.342 0.8629
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0366 0.0923
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0111 0.3963 1
Schistosoma mansoni inositol monophosphatase 0.0037 0.0624 0.1574
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.0111 0.3963 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0036 0.0619 0.1561
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0033 0.0451 0.5
Echinococcus granulosus PHD finger protein rhinoceros 0.003 0.0333 0.0841
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0624 0.1574
Schistosoma mansoni hypothetical protein 0.0035 0.0573 0.1446
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.0111 0.3963 1
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0037 0.0624 1
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0111 0.3963 1
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0033 0.0451 1
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0037 0.0624 1
Brugia malayi Serine carboxypeptidase F41C3.5 precursor 0.0111 0.3963 0.4576
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0573 0.1446
Echinococcus multilocularis lysosomal protective protein 0.0111 0.3963 1
Echinococcus multilocularis PHD finger protein rhinoceros 0.003 0.0333 0.0841
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0037 0.0624 1
Brugia malayi jmjC domain containing protein 0.0036 0.0619 0.0714
Entamoeba histolytica hypothetical protein 0.0035 0.0573 0.9187
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0573 0.1446
Echinococcus granulosus peregrin 0.003 0.0333 0.0841
Loa Loa (eye worm) hypothetical protein 0.0156 0.6009 0.6937

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 20 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182] ChEMBL. No reference
Potency (functional) 1.3115 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 7.9433 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 8.9125 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Homo sapiens ChEMBL23

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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