Detailed information for compound 1382351

Basic information

Technical information
  • TDR Targets ID: 1382351
  • Name: N-cyclohexyl-4-[3-(4-methylpiperazin-1-yl)-3- oxopropyl]benzenesulfonamide
  • MW: 393.543 | Formula: C20H31N3O3S
  • H donors: 1 H acceptors: 3 LogP: 2.2 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCN(CC1)C(=O)CCc1ccc(cc1)S(=O)(=O)NC1CCCCC1
  • InChi: 1S/C20H31N3O3S/c1-22-13-15-23(16-14-22)20(24)12-9-17-7-10-19(11-8-17)27(25,26)21-18-5-3-2-4-6-18/h7-8,10-11,18,21H,2-6,9,12-16H2,1H3
  • InChiKey: WAOLXFIFHJJZQZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-cyclohexyl-4-[3-(4-methylpiperazin-1-yl)-3-oxo-propyl]benzenesulfonamide
  • N-cyclohexyl-4-[3-(4-methyl-1-piperazinyl)-3-oxopropyl]benzenesulfonamide
  • N-cyclohexyl-4-[3-keto-3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide
  • SMR000277335
  • BAS 07545912
  • N-Cyclohexyl-4-[3-(4-methyl-piperazin-1-yl)-3-oxo-propyl]-benzenesulfonamide
  • MLS000715818

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica P-glycoprotein-2 0.0055 0.0566 1
Echinococcus granulosus multidrug resistance protein 1 0.0055 0.0566 0.2418
Echinococcus multilocularis 0.0017 0.0112 0.048
Trichomonas vaginalis taga, putative 0.0055 0.0566 1
Giardia lamblia Multidrug resistance-associated protein 1 0.0017 0.0112 1
Echinococcus granulosus 5'partial|ATP binding cassette sub family B 0.0055 0.0558 0.2388
Entamoeba histolytica P-glycoprotein-2 0.0055 0.0566 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0055 0.0566 1
Loa Loa (eye worm) ABC transporter 0.0017 0.0112 0.087
Entamoeba histolytica ATP-binding cassette protein, putative 0.0017 0.0112 0.0156
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.129 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0055 0.0566 0.2418
Trichomonas vaginalis ABC transporter, putative 0.0055 0.0566 1
Echinococcus multilocularis ATP binding cassette sub family B 0.0017 0.0112 0.048
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0055 0.0566 1
Schistosoma mansoni multidrug resistance protein 0.0017 0.0112 0.048
Trypanosoma brucei ABC transporter of the mitochondrion, putative 0.0017 0.0112 0.5
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0055 0.0566 1
Plasmodium falciparum multidrug resistance protein 1 0.0055 0.0566 1
Schistosoma mansoni multidrug resistance protein 0.0017 0.0112 0.048
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0055 0.0566 1
Echinococcus granulosus multidrug resistance protein 1 0.0055 0.0566 0.2418
Giardia lamblia Multidrug resistance-associated protein 1 0.0017 0.0112 1
Trichomonas vaginalis abcb9, putative 0.0055 0.0566 1
Echinococcus multilocularis multidrug resistance protein 1 0.0055 0.0566 0.2418
Wolbachia endosymbiont of Brugia malayi ABC-type protease secretion system, ATPase and permease component, AprD 0.0017 0.0112 0.5
Brugia malayi ABC transporter 0.0017 0.0105 0.0814
Brugia malayi P-glycoprotein-like protein 0.0017 0.0112 0.087
Loa Loa (eye worm) hypothetical protein 0.0017 0.0112 0.087
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0055 0.0566 0.2418
Echinococcus granulosus multidrug resistance associated protein 1 0.0017 0.0112 0.048
Loa Loa (eye worm) hypothetical protein 0.0017 0.0112 0.087
Wolbachia endosymbiont of Brugia malayi ABC-type multidrug transport system, ATPase and permease component 0.0017 0.0112 0.5
Echinococcus granulosus geminin 0.0205 0.2339 1
Brugia malayi ABC transporter transmembrane region family protein 0.0017 0.0112 0.087
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0055 0.0566 1
Trypanosoma cruzi ABC transporter of the mitochondrion, putative 0.0017 0.0112 0.5
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0055 0.0566 1
Brugia malayi multidrug resistance related protein 1 0.0017 0.0112 0.087
Brugia malayi ABC transporter family protein 0.0017 0.0112 0.087
Echinococcus multilocularis multidrug resistance associated protein 7 0.0017 0.0112 0.048
Entamoeba histolytica P-glycoprotein 5, putative 0.0055 0.0566 1
Trichomonas vaginalis ABC transporter, putative 0.0055 0.0566 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0105 0.0814
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0055 0.0566 0.2418
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0055 0.0566 0.2418
Loa Loa (eye worm) hypothetical protein 0.0055 0.0566 0.4385
Giardia lamblia MRP-like ABC transporter 0.0017 0.0112 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0039 0.0366 0.5674
Entamoeba histolytica ATP-binding cassette protein, putative 0.0017 0.0112 0.0156
Loa Loa (eye worm) hypothetical protein 0.0017 0.0112 0.087
Giardia lamblia ABC transporter, putative 0.0017 0.0112 1
Entamoeba histolytica P-glycoprotein-1 0.0055 0.0566 1
Echinococcus multilocularis multidrug resistance associated protein 1 0.0017 0.0112 0.048
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0055 0.0566 0.2418
Leishmania major p-glycoprotein 0.0055 0.0566 1
Schistosoma mansoni smdr1 0.0017 0.0112 0.048
Loa Loa (eye worm) multidrug resistance protein 3 0.0055 0.0566 0.4385
Schistosoma mansoni multidrug resistance protein 0.0055 0.0566 0.2418
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0055 0.0566 0.2418
Entamoeba histolytica hypothetical protein 0.0017 0.0112 0.0156
Echinococcus multilocularis ATP binding cassette sub family B 0.0017 0.0112 0.048
Loa Loa (eye worm) hypothetical protein 0.0055 0.0558 0.4329
Schistosoma mansoni multidrug resistance protein 0.0017 0.0112 0.048
Trichomonas vaginalis abcb9, putative 0.0055 0.0566 1
Brugia malayi hypothetical protein 0.0017 0.0112 0.087
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0055 0.0566 0.2418
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0055 0.0566 1
Loa Loa (eye worm) ATP-binding cassette sub-family B member 2 0.0055 0.0566 0.4385
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0055 0.0566 1
Plasmodium vivax multidrug resistance protein 1, putative 0.0055 0.0566 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0055 0.0566 1
Entamoeba histolytica P-glycoprotein-2, putative 0.0055 0.0566 1
Entamoeba histolytica ABC transporter, putative 0.0017 0.0112 0.0156
Schistosoma mansoni hypothetical protein 0.0205 0.2339 1
Schistosoma mansoni smdr2 0.0055 0.0566 0.2418
Schistosoma mansoni multidrug resistance protein 0.0055 0.0566 0.2418
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.129 1
Schistosoma mansoni multidrug resistance protein 0.0017 0.0112 0.048
Entamoeba histolytica P-glycoprotein 6, putative 0.0017 0.0112 0.0156
Echinococcus multilocularis ATP binding cassette sub family B 0.0017 0.0112 0.048
Brugia malayi ABC transporter family protein 0.0017 0.0112 0.087
Entamoeba histolytica ATP-binding cassette protein, putative 0.0017 0.0112 0.0156
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0055 0.0566 1
Loa Loa (eye worm) ABC transporter transmembrane region family protein 0.0017 0.0112 0.087
Mycobacterium tuberculosis Proteasome alpha subunit PrcA; assembles with beta subunit PrcB. 0.0849 1 1
Chlamydia trachomatis ABC transporter ATP binding protein/permease 0.0055 0.0566 0.5
Loa Loa (eye worm) hypothetical protein 0.0017 0.0105 0.0814
Trypanosoma brucei multidrug resistance protein E 0.0017 0.0112 0.5
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0055 0.0566 0.2418
Echinococcus multilocularis multidrug resistance protein 1 0.0039 0.0366 0.1566
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0017 0.0112 0.0156
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0055 0.0566 1
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0017 0.0112 0.5
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0055 0.0566 0.2418
Schistosoma mansoni multidrug resistance protein 0.0017 0.0105 0.0449
Entamoeba histolytica P-glyco protein 6, putative 0.0055 0.0566 1
Entamoeba histolytica P-glycoprotein-5 0.0055 0.0566 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0055 0.0566 1
Brugia malayi ABC transporter transmembrane region family protein 0.0017 0.0105 0.0814
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0055 0.0566 1
Brugia malayi ABC transporter family protein 0.0017 0.0112 0.087
Entamoeba histolytica P-glycoprotein 6, putative 0.0017 0.0112 0.0156
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0055 0.0566 1
Trypanosoma brucei p-glycoprotein 0.0017 0.0112 0.5
Brugia malayi MH2 domain containing protein 0.0116 0.129 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0055 0.0566 1
Loa Loa (eye worm) hypothetical protein 0.0055 0.0566 0.4385
Brugia malayi ABC transporter 0.0017 0.0112 0.087
Onchocerca volvulus 0.0055 0.0566 0.5
Echinococcus granulosus multidrug resistance protein 1 0.0039 0.0366 0.1566
Entamoeba histolytica multidrug resistance protein, putative 0.0017 0.0112 0.0156
Schistosoma mansoni ATP-binding cassette sub-family B member 6 mitochondrial precursor (abc6) 0.0017 0.0105 0.0449
Echinococcus granulosus ATP binding cassette sub family B 0.0017 0.0112 0.048
Loa Loa (eye worm) ABC transporter 0.0017 0.0112 0.087
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0017 0.0112 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.2339 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0055 0.0566 1
Trypanosoma cruzi multidrug resistance protein E, putative 0.0017 0.0112 0.5
Brugia malayi ABC transporter transmembrane region family protein 0.0017 0.0112 0.087
Mycobacterium ulcerans proteasome PrcA 0.0849 1 1
Loa Loa (eye worm) ABC transporter 0.0017 0.0112 0.087
Trichomonas vaginalis abcb9, putative 0.0055 0.0566 1
Schistosoma mansoni multidrug resistance protein 0.0017 0.0112 0.048
Trichomonas vaginalis ABC transporter, putative 0.0055 0.0566 1
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0055 0.0566 1
Echinococcus granulosus ATP binding cassette sub family B 0.0017 0.0112 0.048
Brugia malayi ABC transporter family protein 0.0055 0.0566 0.4385
Trichomonas vaginalis ABC transporter, putative 0.0055 0.0566 1
Echinococcus granulosus multidrug resistance protein 1 0.0039 0.0366 0.1566
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0055 0.0566 1
Echinococcus multilocularis ATP binding cassette sub family B 0.0055 0.0558 0.2388
Echinococcus granulosus ATP binding cassette sub family B 0.0017 0.0105 0.0449
Echinococcus multilocularis ATP binding cassette sub family B 0.0017 0.0112 0.048
Echinococcus multilocularis geminin 0.0205 0.2339 1
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0017 0.0112 0.5
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0055 0.0566 1
Toxoplasma gondii ATP-binding cassette transporter ABC.B1 0.0055 0.0566 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0055 0.0566 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0055 0.0566 1
Brugia malayi multidrug Resistance Protein family member (mrp-5), putative 0.0017 0.0112 0.087
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0017 0.0112 0.5
Brugia malayi multidrug resistance protein 3 0.0055 0.0566 0.4385
Leishmania major ATP-binding cassette protein subfamily B, member 2, putative 0.0055 0.0566 1
Echinococcus multilocularis multidrug resistance protein 1 0.0055 0.0566 0.2418
Entamoeba histolytica ATP-binding cassette protein, putative 0.0017 0.0112 0.0156
Mycobacterium tuberculosis Probable transmembrane multidrug efflux pump 0.0055 0.0566 0.0459
Trypanosoma brucei ABC transporter, mitochondrial, putative 0.0017 0.0112 0.5
Echinococcus granulosus multidrug resistance protein 1 0.0055 0.0566 0.2418
Trypanosoma cruzi ABC transporter, mitochondrial, putative 0.0017 0.0112 0.5
Schistosoma mansoni multidrug resistance protein 0.0055 0.0566 0.2418
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0055 0.0566 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0055 0.0566 1
Schistosoma mansoni ATP-binding cassette sub-family B member 7 mitochondrial precursor (abc7) 0.0017 0.0112 0.048
Echinococcus granulosus multidrug resistance associated protein 7 0.0017 0.0112 0.048

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 16.3601 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 79.4328 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
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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