Detailed information for compound 1335219

Basic information

Technical information
  • TDR Targets ID: 1335219
  • Name: Oprea1_455099
  • MW: 401.501 | Formula: C25H27N3O2
  • H donors: 2 H acceptors: 1 LogP: 4.92 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(cc1)N1CCCCC1)Nc1ccc(cc1)OCc1ccccc1
  • InChi: 1S/C25H27N3O2/c29-25(26-21-9-13-23(14-10-21)28-17-5-2-6-18-28)27-22-11-15-24(16-12-22)30-19-20-7-3-1-4-8-20/h1,3-4,7-16H,2,5-6,17-19H2,(H2,26,27,29)
  • InChiKey: WZBGIAXLPNOHQP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ZINC01033509

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens NADPH oxidase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127219 All targets in OG5_127219
Brugia malayi Blistered cuticle protein 3 Get druggable targets OG5_127219 All targets in OG5_127219
Onchocerca volvulus Dual oxidase homolog Get druggable targets OG5_127219 All targets in OG5_127219
Loa Loa (eye worm) blistered cuticle protein 3 Get druggable targets OG5_127219 All targets in OG5_127219
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
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0278 1 1
Echinococcus multilocularis ATP binding cassette sub family B 0.009 0.2658 0.2658
Onchocerca volvulus 0.0278 1 1
Trichomonas vaginalis ABC transporter, putative 0.0278 1 1
Trypanosoma brucei ABC transporter, mitochondrial, putative 0.009 0.2658 0.8034
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0278 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0086 0.2537 0.2537
Leishmania major ATP-binding cassette protein subfamily C, member 1, putative 0.0101 0.3118 0.2538
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.009 0.2658 0.5
Echinococcus multilocularis multidrug resistance protein 1 0.0192 0.6639 0.6639
Giardia lamblia MRP-like ABC transporter 0.0101 0.3118 1
Loa Loa (eye worm) hypothetical protein 0.0086 0.2537 0.2537
Mycobacterium tuberculosis Probable transmembrane multidrug efflux pump 0.0278 1 1
Echinococcus granulosus ATP binding cassette sub family B 0.0086 0.2537 0.2537
Loa Loa (eye worm) ABC transporter 0.009 0.2658 0.2658
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0075 0.2096 0.2096
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0278 1 1
Loa Loa (eye worm) multidrug resistance protein 3 0.0278 1 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0278 1 1
Echinococcus granulosus multidrug resistance protein 1 0.0192 0.6639 0.6639
Schistosoma mansoni voltage-gated potassium channel 0.0093 0.2794 0.2794
Entamoeba histolytica P-glycoprotein 6, putative 0.009 0.2658 0.0163
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0086 0.2507 0.2507
Entamoeba histolytica ATP-binding cassette protein, putative 0.0101 0.3118 0.0779
Loa Loa (eye worm) ATP-binding cassette sub-family B member 2 0.0278 1 1
Echinococcus granulosus ATP binding cassette sub family B 0.009 0.2658 0.2658
Echinococcus multilocularis 0.009 0.2658 0.2658
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0086 0.2537 0.2537
Trypanosoma cruzi ABC transporter of the mitochondrion, putative 0.009 0.2658 0.8034
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0101 0.3118 1
Entamoeba histolytica P-glycoprotein-2, putative 0.0278 1 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0278 1 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0278 1 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0086 0.2507 0.2507
Entamoeba histolytica multidrug resistance protein, putative 0.0101 0.3118 0.0779
Brugia malayi ABC transporter family protein 0.009 0.2658 0.2658
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0278 1 1
Loa Loa (eye worm) blistered cuticle protein 3 0.0088 0.2588 0.2588
Schistosoma mansoni multidrug resistance protein 0.009 0.2658 0.2658
Entamoeba histolytica P-glycoprotein 5, putative 0.0278 1 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0086 0.2537 0.2537
Trichomonas vaginalis ABC transporter, putative 0.0278 1 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0029 0.0287 0.0287
Trichomonas vaginalis abcb9, putative 0.0278 1 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.0287 0.0287
Loa Loa (eye worm) ABC transporter 0.009 0.2658 0.2658
Giardia lamblia Multidrug resistance-associated protein 1 0.0098 0.2997 0.7913
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0278 1 1
Trichomonas vaginalis abcb9, putative 0.0278 1 1
Echinococcus multilocularis multidrug resistance associated protein 7 0.0101 0.3118 0.3118
Trypanosoma cruzi multidrug resistance protein E, putative 0.0101 0.3118 1
Schistosoma mansoni multidrug resistance protein 0.0086 0.2537 0.2537
Brugia malayi ABC transporter family protein 0.0278 1 1
Loa Loa (eye worm) hypothetical protein 0.0101 0.3118 0.3118
Entamoeba histolytica P-glycoprotein-5 0.0278 1 1
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.009 0.2658 0.5
Trypanosoma cruzi ABC transporter, mitochondrial, putative 0.009 0.2658 0.8034
Giardia lamblia Multidrug resistance-associated protein 1 0.0101 0.3118 1
Echinococcus granulosus multidrug resistance protein 1 0.0278 1 1
Echinococcus granulosus 5'partial|ATP binding cassette sub family B 0.0275 0.9879 0.9879
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0101 0.3118 0.0627
Brugia malayi ABC transporter transmembrane region family protein 0.0101 0.3118 0.3118
Mycobacterium ulcerans component linked with the assembly of cytochrome transport transmembrane ATP-binding protein ABC transporter CydD 0.009 0.2658 0.5
Loa Loa (eye worm) hypothetical protein 0.009 0.2658 0.2658
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0278 1 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0278 1 1
Echinococcus multilocularis ATP binding cassette sub family B 0.009 0.2658 0.2658
Trichomonas vaginalis abcb9, putative 0.0278 1 1
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.0184 0.6335 0.6335
Loa Loa (eye worm) hypothetical protein 0.0278 1 1
Entamoeba histolytica P-glyco protein 6, putative 0.0278 1 1
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0278 1 1
Schistosoma mansoni smdr2 0.0278 1 1
Trypanosoma brucei ABC transporter of the mitochondrion, putative 0.009 0.2658 0.8034
Loa Loa (eye worm) hypothetical protein 0.0047 0.0987 0.0987
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0101 0.3118 1
Echinococcus multilocularis voltage gated potassium channel 0.0029 0.0287 0.0287
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0278 1 1
Loa Loa (eye worm) hypothetical protein 0.0098 0.2997 0.2997
Entamoeba histolytica hypothetical protein 0.0101 0.3118 0.0779
Entamoeba histolytica P-glycoprotein-1 0.0278 1 1
Mycobacterium leprae PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER 0.009 0.2658 0.5
Schistosoma mansoni multidrug resistance protein 0.0101 0.3118 0.3118
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0086 0.2507 0.2507
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0278 1 1
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0101 0.3118 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0278 1 1
Trypanosoma brucei p-glycoprotein 0.0101 0.3118 1
Leishmania major p-glycoprotein e 0.0101 0.3118 0.2538
Loa Loa (eye worm) hypothetical protein 0.0075 0.2094 0.2094
Leishmania major ATP-binding cassette protein subfamily B, member 1, putative 0.009 0.2658 0.2039
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0087 0.256 0.256
Echinococcus multilocularis ATP binding cassette sub family B 0.009 0.2658 0.2658
Leishmania major ATP-binding cassette protein subfamily C, member 8, putative 0.009 0.2658 0.2039
Entamoeba histolytica ATP-binding cassette protein, putative 0.0101 0.3118 0.0779
Entamoeba histolytica ATP-binding cassette protein, putative 0.0101 0.3118 0.0779
Loa Loa (eye worm) hypothetical protein 0.0101 0.3118 0.3118
Schistosoma mansoni multidrug resistance protein 0.0101 0.3118 0.3118
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0087 0.256 0.1933
Mycobacterium ulcerans drugs-transport transmembrane ATP-binding protein ABC transporter 0.009 0.2658 0.5
Schistosoma mansoni multidrug resistance protein 0.0278 1 1
Brugia malayi ABC transporter family protein 0.009 0.2658 0.2658
Schistosoma mansoni multidrug resistance protein 0.0278 1 1
Brugia malayi multidrug Resistance Protein family member (mrp-5), putative 0.009 0.2658 0.2658
Leishmania major ATP-binding cassette protein subfamily C, member 6, putative 0.0101 0.3118 0.2538
Schistosoma mansoni ATP-binding cassette sub-family B member 6 mitochondrial precursor (abc6) 0.0086 0.2537 0.2537
Echinococcus granulosus multidrug resistance protein 1 0.0278 1 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0278 1 1
Entamoeba histolytica P-glycoprotein-2 0.0278 1 1
Loa Loa (eye worm) hypothetical protein 0.0184 0.6335 0.6335
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0278 1 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.009 0.2658 0.2658
Echinococcus multilocularis multidrug resistance protein 1 0.0278 1 1
Brugia malayi multidrug resistance related protein 1 0.0101 0.3118 0.3118
Trichomonas vaginalis ABC transporter, putative 0.0278 1 1
Schistosoma mansoni multidrug resistance protein 0.0278 1 1
Giardia lamblia Multidrug resistance-associated protein 1 0.0101 0.3118 1
Wolbachia endosymbiont of Brugia malayi ABC-type multidrug transport system, ATPase and permease component 0.009 0.2658 0.5
Plasmodium falciparum multidrug resistance protein 1 0.0278 1 1
Leishmania major ATP-binding cassette protein subfamily B, member 3, putative 0.009 0.2658 0.2039
Echinococcus granulosus voltage gated potassium channel 0.0029 0.0287 0.0287
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0278 1 1
Entamoeba histolytica ATP-binding cassette protein, putative 0.0101 0.3118 0.0779
Brugia malayi ABC transporter 0.009 0.2658 0.2658
Echinococcus granulosus multidrug resistance associated protein 7 0.0101 0.3118 0.3118
Plasmodium vivax multidrug resistance protein 1, putative 0.0278 1 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0278 1 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0278 1 1
Brugia malayi hypothetical protein 0.009 0.2658 0.2658
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0278 1 1
Echinococcus granulosus multidrug resistance associated protein 1 0.0101 0.3118 0.3118
Entamoeba histolytica P-glycoprotein 6, putative 0.009 0.2658 0.0163
Chlamydia trachomatis ABC transporter ATP binding protein/permease 0.0278 1 0.5
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0278 1 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0278 1 1
Leishmania major ABC-thiol transporter 0.0101 0.3118 0.2538
Schistosoma mansoni multidrug resistance protein 0.0101 0.3118 0.3118
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0192 0.6639 0.6639
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0278 1 1
Leishmania major ATP-binding cassette protein subfamily B, member 2, putative 0.0278 1 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0086 0.2537 0.2537
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.009 0.2658 0.5
Echinococcus granulosus multidrug resistance protein 1 0.0192 0.6639 0.6639
Brugia malayi Blistered cuticle protein 3 0.0088 0.2588 0.2588
Brugia malayi ABC transporter transmembrane region family protein 0.009 0.2658 0.2658
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0029 0.0287 0.0287
Echinococcus multilocularis multidrug resistance associated protein 1 0.0101 0.3118 0.3118
Brugia malayi ABC transporter 0.0086 0.2537 0.2537
Echinococcus multilocularis sodium channel protein 0.0087 0.256 0.256
Echinococcus granulosus ATP binding cassette sub family B 0.009 0.2658 0.2658
Leishmania major ATP-binding cassette protein subfamily C, member 2, putative 0.0101 0.3118 0.2538
Entamoeba histolytica P-glycoprotein-2 0.0278 1 1
Loa Loa (eye worm) hypothetical protein 0.0278 1 1
Loa Loa (eye worm) hypothetical protein 0.0184 0.6335 0.6335
Schistosoma mansoni voltage-gated potassium channel 0.0029 0.0287 0.0287
Leishmania major pentamidine resistance protein 1 0.0101 0.3118 0.2538
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0278 1 1
Schistosoma mansoni multidrug resistance protein 0.0101 0.3118 0.3118
Schistosoma mansoni voltage-gated potassium channel 0.0029 0.0287 0.0287
Toxoplasma gondii hypothetical protein 0.0184 0.6335 0.5008
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0278 1 1
Entamoeba histolytica ABC transporter, putative 0.0101 0.3118 0.0779
Echinococcus multilocularis ATP binding cassette sub family B 0.0275 0.9879 0.9879
Loa Loa (eye worm) hypothetical protein 0.0275 0.9879 0.9879
Echinococcus granulosus multidrug resistance protein 1 0.0278 1 1
Trichomonas vaginalis taga, putative 0.0278 1 1
Schistosoma mansoni ATP-binding cassette sub-family B member 7 mitochondrial precursor (abc7) 0.009 0.2658 0.2658
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0278 1 1
Leishmania major p-glycoprotein 0.0278 1 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0086 0.2507 0.2507
Echinococcus multilocularis multidrug resistance protein 1 0.0278 1 1
Trichomonas vaginalis ABC transporter, putative 0.0278 1 1
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0029 0.0287 0.0287
Schistosoma mansoni smdr1 0.009 0.2658 0.2658
Echinococcus multilocularis ATP binding cassette sub family B 0.009 0.2658 0.2658
Leishmania major ATP-binding cassette protein subfamily C, member 5, putative 0.0101 0.3118 0.2538
Wolbachia endosymbiont of Brugia malayi ABC-type protease secretion system, ATPase and permease component, AprD 0.009 0.2658 0.5
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0278 1 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0278 1 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0278 1 1
Giardia lamblia ABC transporter, putative 0.0101 0.3118 1
Echinococcus granulosus sodium channel protein 0.0087 0.256 0.256
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0278 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0075 0.2096 0.2096
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0278 1 1
Toxoplasma gondii ATP-binding cassette transporter ABC.B1 0.0278 1 1
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0101 0.3118 1
Mycobacterium leprae PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER 0.009 0.2658 0.5
Trypanosoma brucei multidrug resistance protein E 0.0101 0.3118 1
Brugia malayi P-glycoprotein-like protein 0.009 0.2658 0.2658
Loa Loa (eye worm) hypothetical protein 0.0184 0.6335 0.6335
Brugia malayi ABC transporter transmembrane region family protein 0.0086 0.2537 0.2537
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0278 1 1
Loa Loa (eye worm) ABC transporter transmembrane region family protein 0.0101 0.3118 0.3118
Schistosoma mansoni voltage-gated potassium channel 0.0093 0.2794 0.2794
Brugia malayi ABC transporter family protein 0.009 0.2658 0.2658
Loa Loa (eye worm) ABC transporter 0.009 0.2658 0.2658

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 17 um PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Purchased analogs. (Class of assay: confirmatory) [Related pubchem assays: 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 1796 (Summary AID (NOX1 inhibitors)), 2773 (Primary screen (NOX1 inhibitors, synthesized analogs set 3)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))] 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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