Detailed information for compound 416916

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 484.629 | Formula: C31H36N2O3
  • H donors: 1 H acceptors: 2 LogP: 5.37 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(CN1CCN(CC1)c1ccc(cc1C)C)COc1cccc2c1C(=O)C(C2)Cc1ccccc1
  • InChi: 1S/C31H36N2O3/c1-22-11-12-28(23(2)17-22)33-15-13-32(14-16-33)20-27(34)21-36-29-10-6-9-25-19-26(31(35)30(25)29)18-24-7-4-3-5-8-24/h3-12,17,26-27,34H,13-16,18-21H2,1-2H3
  • InChiKey: GRSVKUQNILOHQT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ATP-binding cassette, sub-family B (MDR/TAP), member 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Multidrug resistance protein 2, putative Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) Get druggable targets OG5_126596 All targets in OG5_126596
Leishmania major ATP-binding cassette protein subfamily B, member 2, putative Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis multidrug resistance protein 1, 2, putative Get druggable targets OG5_126596 All targets in OG5_126596
Entamoeba histolytica P-glycoprotein 5, putative Get druggable targets OG5_126596 All targets in OG5_126596
Schistosoma mansoni multidrug resistance protein Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis multidrug resistance protein 1, 2, putative Get druggable targets OG5_126596 All targets in OG5_126596
Leishmania mexicana p-glycoprotein-like protein,ABC transporter-like protein,multidrug resistance protein-like protein Get druggable targets OG5_126596 All targets in OG5_126596
Entamoeba histolytica P-glyco protein 6, putative Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis abcb9, putative Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus granulosus multidrug resistance protein 1 Get druggable targets OG5_126596 All targets in OG5_126596
Schistosoma japonicum Multidrug resistance protein 3, putative Get druggable targets OG5_126596 All targets in OG5_126596
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126596 All targets in OG5_126596
Schistosoma japonicum Multidrug resistance protein 1, putative Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis ABC transporter, putative Get druggable targets OG5_126596 All targets in OG5_126596
Schistosoma japonicum ko:K05659 ATP-binding cassette, subfamily B (MDR/TAP), member 4, putative Get druggable targets OG5_126596 All targets in OG5_126596
Loa Loa (eye worm) ATP-binding cassette sub-family B member 2 Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative Get druggable targets OG5_126596 All targets in OG5_126596
Entamoeba histolytica P-glycoprotein-1 Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative Get druggable targets OG5_126596 All targets in OG5_126596
Plasmodium berghei multidrug resistance protein 1, putative Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis ATP-binding cassette transporter, putative Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus multilocularis ATP binding cassette sub family B Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus granulosus multidrug resistance protein 1 Get druggable targets OG5_126596 All targets in OG5_126596
Plasmodium yoelii multidrug resistance protein Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis multidrug resistance protein 1, 2, putative Get druggable targets OG5_126596 All targets in OG5_126596
Schistosoma japonicum Multidrug resistance protein 3, putative Get druggable targets OG5_126596 All targets in OG5_126596
Schistosoma mansoni multidrug resistance protein Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis ATP-binding cassette transporter, putative Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus granulosus multidrug resistance protein 1 Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus multilocularis multidrug resistance protein 1 Get druggable targets OG5_126596 All targets in OG5_126596
Schistosoma japonicum ATP-binding cassette sub-family B member 5, putative Get druggable targets OG5_126596 All targets in OG5_126596
Leishmania braziliensis p-glycoprotein-like protein,ABC transporter-like protein,multidrug resistance protein-like protein Get druggable targets OG5_126596 All targets in OG5_126596
Candida albicans potential ABC transporter similar to S. cerevisiae STE6 (YKL209C) involved in peptide pheromone export Get druggable targets OG5_126596 All targets in OG5_126596
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein Get druggable targets OG5_126596 All targets in OG5_126596
Entamoeba histolytica P-glycoprotein-2, putative Get druggable targets OG5_126596 All targets in OG5_126596
Leishmania mexicana p-glycoprotein Get druggable targets OG5_126596 All targets in OG5_126596
Schistosoma mansoni smdr2 Get druggable targets OG5_126596 All targets in OG5_126596
Entamoeba histolytica P-glycoprotein-2 Get druggable targets OG5_126596 All targets in OG5_126596
Neospora caninum hypothetical protein Get druggable targets OG5_126596 All targets in OG5_126596
Leishmania infantum p-glycoprotein Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis multidrug resistance protein 1, 2, putative Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis abcb9, putative Get druggable targets OG5_126596 All targets in OG5_126596
Cryptosporidium hominis ATP-binding cassette protein 3 Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP Get druggable targets OG5_126596 All targets in OG5_126596
Entamoeba histolytica P-glycoprotein-5 Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis ABC transporter, putative Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis ABC transporter, putative Get druggable targets OG5_126596 All targets in OG5_126596
Entamoeba histolytica P-glycoprotein-2 Get druggable targets OG5_126596 All targets in OG5_126596
Leishmania major p-glycoprotein Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis ATP-binding cassette transporter, putative Get druggable targets OG5_126596 All targets in OG5_126596
Schistosoma japonicum Multidrug resistance protein 1, putative Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus granulosus 5'partial|ATP binding cassette sub family B Get druggable targets OG5_126596 All targets in OG5_126596
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis multidrug resistance protein 1, 2, putative Get druggable targets OG5_126596 All targets in OG5_126596
Schistosoma mansoni multidrug resistance protein Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus multilocularis multidrug resistance protein 1 Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis taga, putative Get druggable targets OG5_126596 All targets in OG5_126596
Loa Loa (eye worm) multidrug resistance protein 3 Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus granulosus multidrug resistance protein 1 Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) Get druggable targets OG5_126596 All targets in OG5_126596
Schistosoma japonicum Bile salt export pump, putative Get druggable targets OG5_126596 All targets in OG5_126596
Plasmodium vivax multidrug resistance protein 1, putative Get druggable targets OG5_126596 All targets in OG5_126596
Schistosoma japonicum Multidrug resistance protein 1, putative Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus multilocularis multidrug resistance protein 1 Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis ABC transporter, half transporter, putative Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) Get druggable targets OG5_126596 All targets in OG5_126596
Schistosoma japonicum Multidrug resistance protein 1, putative Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis abcb9, putative Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP Get druggable targets OG5_126596 All targets in OG5_126596
Plasmodium falciparum multidrug resistance protein 1 Get druggable targets OG5_126596 All targets in OG5_126596
Leishmania donovani ATP-binding cassette protein subfamily B, member 2, putative Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis ABC transporter, putative Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative Get druggable targets OG5_126596 All targets in OG5_126596
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) Get druggable targets OG5_126596 All targets in OG5_126596
Onchocerca volvulus Get druggable targets OG5_126596 All targets in OG5_126596
Mycobacterium tuberculosis Probable transmembrane multidrug efflux pump Get druggable targets OG5_126596 All targets in OG5_126596
Cryptosporidium parvum ATP-binding cassette transporter Get druggable targets OG5_126596 All targets in OG5_126596
Brugia malayi ABC transporter family protein Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis multidrug resistance protein 1, 2, putative Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) Get druggable targets OG5_126596 All targets in OG5_126596
Leishmania infantum ATP-binding cassette protein subfamily B, member 2, putative Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis ATP-binding cassette transporter, putative Get druggable targets OG5_126596 All targets in OG5_126596
Chlamydia trachomatis ABC transporter ATP binding protein/permease Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis ATP-binding cassette transporter, putative Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis multidrug resistance protein 1, 2, putative Get druggable targets OG5_126596 All targets in OG5_126596
Toxoplasma gondii ATP-binding cassette transporter ABC.B1 Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative Get druggable targets OG5_126596 All targets in OG5_126596
Neospora caninum ATP-binding cassette, sub-family B (MDR/TAP), member 4, related Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis ATP-binding cassette transporter, putative Get druggable targets OG5_126596 All targets in OG5_126596
Brugia malayi multidrug resistance protein 3 Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis ABC transporter, half transporter, putative Get druggable targets OG5_126596 All targets in OG5_126596
Leishmania donovani p-glycoprotein Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus granulosus multidrug resistance protein 1 Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP Get druggable targets OG5_126596 All targets in OG5_126596
Plasmodium knowlesi multidrug resistance protein 1, putative Get druggable targets OG5_126596 All targets in OG5_126596
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
Mycobacterium tuberculosis Conserved hypothetical protein 0.0318 0.1102 1
Mycobacterium ulcerans cytochrome P450 189A7 Cyp189A7 0.0187 0.0535 0.3203
Mycobacterium ulcerans cytochrome P450 187A4 Cyp187A4 0.0187 0.0535 0.3203
Loa Loa (eye worm) hypothetical protein 0.0361 0.1285 1
Mycobacterium ulcerans cytochrome P450 140A5 Cyp140A5 0.0187 0.0535 0.3203
Loa Loa (eye worm) DOMON domain-containing protein 0.0069 0.0028 0.022
Mycobacterium ulcerans cytochrome P450 125A7 Cyp125A7 0.0187 0.0535 0.3203
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0187 0.0535 0.3203
Brugia malayi Ets-domain containing protein 0.0073 0.0046 0.0138
Brugia malayi Fli-1 protein 0.0222 0.0687 0.524
Schistosoma mansoni peptidylglycine monooxygenase 0.0361 0.1285 0.4716
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0286 0.0962 0.3871
Loa Loa (eye worm) DOMON domain-containing protein 0.0069 0.0028 0.022
Schistosoma mansoni ets-related 0.0222 0.0687 0.244
Mycobacterium ulcerans cytochrome P450 187A5 Cyp187A5 0.0187 0.0535 0.3203
Onchocerca volvulus 0.0069 0.0028 0.5
Mycobacterium ulcerans cytochrome P450 143A4 Cyp143A4 0.0187 0.0535 0.3203
Loa Loa (eye worm) DOMON domain-containing protein 0.0069 0.0028 0.022
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0187 0.0535 0.3203
Loa Loa (eye worm) fli-1 protein 0.0222 0.0687 0.5345
Mycobacterium ulcerans cytochrome P450 142A3 Cyp142A3 0.0187 0.0535 0.3203
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0187 0.0535 0.3203
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0187 0.0535 0.3203
Mycobacterium leprae putative cytochrome p450 0.0187 0.0535 0.5
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0187 0.0535 0.3203
Echinococcus multilocularis peptidyl glycine alpha amidating monooxygenase 0.0361 0.1285 1
Leishmania major mitochondrial DNA polymerase beta 0.0605 0.2333 1
Mycobacterium ulcerans cytochrome P450 124A1, Cyp124A1 0.0187 0.0535 0.3203
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0286 0.0962 0.3871
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0605 0.2333 1
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0187 0.0535 0.3203
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0104 0.0177 0.0358
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0361 0.1285 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0605 0.2333 1
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0187 0.0535 0.3203
Mycobacterium ulcerans cytochrome P450 105Q4 Cyp105Q4 0.0187 0.0535 0.3203
Loa Loa (eye worm) hypothetical protein 0.0361 0.1285 1
Brugia malayi Ets-domain containing protein 0.0073 0.0046 0.0138
Echinococcus granulosus peptidyl glycine alpha amidating monooxygenase 0.0361 0.1285 1
Brugia malayi Copper type II ascorbate-dependent monooxygenase, N-terminal domain containing protein 0.0183 0.0519 0.3908
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0187 0.0535 0.3203
Schistosoma mansoni dopamine-beta-monooxygenase 0.0683 0.2673 1
Mycobacterium ulcerans cytochrome P450 191A3 Cyp191A3 0.0187 0.0535 0.3203
Mycobacterium ulcerans cytochrome P450 123A3 Cyp123A3 0.0187 0.0535 0.3203
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0073 0.0046 0.0355
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0605 0.2333 1
Onchocerca volvulus 0.0069 0.0028 0.5
Mycobacterium ulcerans hypothetical protein 0.0318 0.1102 1
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0361 0.1285 1
Schistosoma mansoni peptidyl-glycine monooxygenase 0.0361 0.1285 0.4716
Mycobacterium ulcerans cytochrome p450 150 cyp150 0.0187 0.0535 0.3203
Mycobacterium ulcerans cytochrome P450 108B4 Cyp108B4 0.0187 0.0535 0.3203
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0178 0.0496 0.3724
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0187 0.0535 0.3203
Mycobacterium ulcerans cytochrome P450 143A3 Cyp143A3 0.0187 0.0535 0.3203
Mycobacterium ulcerans cytochrome P450 188A3 Cyp188A3 0.0187 0.0535 0.3203
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0187 0.0535 0.3203
Mycobacterium ulcerans cytochrome P450 126A3 Cyp126A3 0.0187 0.0535 0.3203

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 0.167 uM Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay ChEMBL. 17352460
EC50 (binding) = 0.167 uM Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay ChEMBL. 17352460

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.