Detailed information for compound 977639

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 438.559 | Formula: C26H34N2O4
  • H donors: 1 H acceptors: 1 LogP: 5.34 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)CCN1C2CCCC1CC(C2)OC(=O)Nc1cc(C)ccc1OC
  • InChi: 1S/C26H34N2O4/c1-18-7-12-25(31-3)24(15-18)27-26(29)32-23-16-20-5-4-6-21(17-23)28(20)14-13-19-8-10-22(30-2)11-9-19/h7-12,15,20-21,23H,4-6,13-14,16-17H2,1-3H3,(H,27,29)
  • InChiKey: WOMCURXXQIJXBA-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
Cavia porcellus Sigma-1 receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma congolense C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma brucei C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania mexicana C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Candida albicans sterol C8-C7 isomerase Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania donovani C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania major C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania infantum C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania braziliensis C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Candida albicans sterol C8-C7 isomerase Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma congolense C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131051 All targets in OG5_131051
Brugia malayi ERG2 and Sigma1 receptor like protein Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma cruzi C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma brucei gambiense C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131051 All targets in OG5_131051
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
Loa Loa (eye worm) hypothetical protein 0.0053 0.0236 0.0368
Brugia malayi bHLH-PAS transcription factor 0.0035 0 0.0001
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.01 0.0858 0.1016
Echinococcus multilocularis muscleblind protein 1 0.0145 0.1463 0.1463
Brugia malayi mbt repeat family protein 0.0046 0.0151 0.0279
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0053 0.0236 0.028
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0067 0.0417 0.0494
Schistosoma mansoni DNA topoisomerase type I 0.0273 0.3152 0.3735
Loa Loa (eye worm) MBCTL1 0.0053 0.0236 0.0368
Loa Loa (eye worm) hypothetical protein 0.0096 0.0806 0.1425
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0053 0.0236 0.0436
Schistosoma mansoni DNA topoisomerase type I 0.0273 0.3152 0.3735
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.021 0.2321 1
Echinococcus multilocularis Glycoside hydrolase, family 27 0.01 0.0858 0.0858
Loa Loa (eye worm) thioredoxin reductase 0.0083 0.0634 0.1105
Brugia malayi Muscleblind-like protein 0.0145 0.1463 0.2696
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.021 0.2321 1
Schistosoma mansoni hypothetical protein 0.004 0.0061 0.0073
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0285 0.3307 1
Loa Loa (eye worm) hypothetical protein 0.0145 0.1463 0.2644
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0285 0.3307 1
Mycobacterium tuberculosis Probable reductase 0.0189 0.2041 0.8633
Echinococcus multilocularis aryl hydrocarbon receptor 0.0038 0.0038 0.0038
Schistosoma mansoni microtubule-associated protein tau 0.0672 0.8441 1
Schistosoma mansoni hypothetical protein 0.0165 0.1722 0.2041
Echinococcus multilocularis polycomb protein SCMH1 0.0046 0.0151 0.0151
Loa Loa (eye worm) hypothetical protein 0.0227 0.2547 0.4655
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0285 0.3307 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0285 0.3307 1
Echinococcus multilocularis survival motor neuron protein 1 0.023 0.2587 0.2587
Echinococcus multilocularis muscleblind protein 0.0145 0.1463 0.1463
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0445 0.5428 1
Echinococcus granulosus polycomb protein SCMH1 0.0046 0.0151 0.0179
Onchocerca volvulus 0.0047 0.0158 0.0597
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0046 0.0151 0.0179
Echinococcus granulosus aryl hydrocarbon receptor 0.0038 0.0038 0.0045
Echinococcus granulosus muscleblind protein 0.0145 0.1463 0.1734
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0052 0.0226 0.0348
Brugia malayi hypothetical protein 0.0185 0.1981 0.365
Schistosoma mansoni hypothetical protein 0.0165 0.1722 0.2041
Loa Loa (eye worm) hypothetical protein 0.0145 0.1463 0.2644
Giardia lamblia Fructose-bisphosphate aldolase 0.0285 0.3307 0.5
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0189 0.2041 0.7034
Loa Loa (eye worm) glutathione reductase 0.0083 0.0634 0.1105
Schistosoma mansoni myelin transcription factor 1 myt1 0.0053 0.0236 0.028
Schistosoma mansoni hypothetical protein 0.0047 0.0158 0.0187
Onchocerca volvulus 0.0038 0.0038 0.0144
Trypanosoma brucei DNA topoisomerase type IB small subunit 0.0092 0.0749 0.0241
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0285 0.3307 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0189 0.2041 0.8633
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.01 0.0858 0.1016
Brugia malayi mbt repeat family protein 0.0046 0.0151 0.0279
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0285 0.3307 1
Toxoplasma gondii DNA topoisomerase I, putative 0.0365 0.4366 1
Loa Loa (eye worm) mbt repeat family protein 0.0046 0.0151 0.0209
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0285 0.3307 1
Echinococcus granulosus Niemann Pick C1 protein 0.0096 0.0806 0.0955
Loa Loa (eye worm) hypothetical protein 0.0445 0.5428 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.021 0.2321 1
Brugia malayi Pax transcription factor protein 2 0.0234 0.2642 0.4867
Loa Loa (eye worm) hypothetical protein 0.0067 0.0417 0.0703
Loa Loa (eye worm) hypoxia-induced factor 1 0.0147 0.1479 0.2672
Leishmania major DNA topoisomerase IB, large subunit 0.0273 0.3152 0.5583
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0096 0.0806 0.2438
Echinococcus granulosus geminin 0.0165 0.1722 0.2041
Mycobacterium tuberculosis Probable oxidoreductase 0.021 0.2321 1
Echinococcus granulosus microtubule associated protein 2 0.0672 0.8441 1
Trypanosoma cruzi DNA topoisomerase type IB small subunit, putative 0.0092 0.0749 0.0241
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0285 0.3307 1
Loa Loa (eye worm) pax transcription factor protein 2 0.0234 0.2642 0.483
Leishmania major C-8 sterol isomerase-like protein 0.0445 0.5428 1
Brugia malayi hypoxia-induced factor 1 0.0147 0.1479 0.2724
Trypanosoma brucei C-8 sterol isomerase, putative 0.0445 0.5428 1
Echinococcus multilocularis microtubule associated protein 2 0.0672 0.8441 0.8441
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0053 0.0236 0.0236
Schistosoma mansoni hypothetical protein 0.004 0.0061 0.0073
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0067 0.0417 0.1042
Brugia malayi DNA topoisomerase I 0.0365 0.4366 0.8044
Echinococcus multilocularis histone acetyltransferase MYST2 0.0053 0.0236 0.0236
Echinococcus granulosus SAM and MBT domain containing protein 0.0046 0.0151 0.0179
Echinococcus multilocularis DNA topoisomerase 1 0.0365 0.4366 0.4366
Trypanosoma cruzi DNA topoisomerase IB, large subunit, putative 0.0273 0.3152 0.5253
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0056 0.0276 0.0509
Echinococcus granulosus thioredoxin glutathione reductase 0.0083 0.0641 0.0759
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.0158 0.0291
Brugia malayi glutathione reductase 0.0083 0.0634 0.1168
Schistosoma mansoni DNA topoisomerase type I 0.0365 0.4366 0.5173
Treponema pallidum fructose-bisphosphate aldolase 0.0285 0.3307 0.5
Leishmania major DNA topoisomerase type IB small subunit 0.0092 0.0749 0.0919
Loa Loa (eye worm) DNA topoisomerase I 0.0365 0.4366 0.803
Leishmania major trypanothione reductase 0.0083 0.0634 0.0695
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.01 0.0858 0.1016
Echinococcus multilocularis geminin 0.0165 0.1722 0.1722
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0056 0.0276 0.0276
Brugia malayi CHE-14 protein 0.0041 0.0081 0.0149
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.01 0.0858 0.1016
Loa Loa (eye worm) hypothetical protein 0.0185 0.1981 0.3605
Echinococcus multilocularis sterol regulatory element binding protein 0.0041 0.0081 0.0081
Schistosoma mansoni aryl hydrocarbon receptor 0.0055 0.0265 0.0314
Schistosoma mansoni hypothetical protein 0.004 0.0061 0.0073
Echinococcus granulosus histone acetyltransferase MYST2 0.0053 0.0236 0.028
Plasmodium vivax topoisomerase I, putative 0.0365 0.4366 1
Schistosoma mansoni sex comb on midleg homolog 0.0046 0.0151 0.0179
Brugia malayi Melibiase family protein 0.0067 0.0417 0.0769
Loa Loa (eye worm) hypothetical protein 0.005 0.0204 0.0307
Echinococcus granulosus survival motor neuron protein 1 0.023 0.2587 0.3065
Echinococcus granulosus Protein patched homolog 1 0.0041 0.0081 0.0096
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0056 0.0276 0.0327
Schistosoma mansoni hypothetical protein 0.004 0.0061 0.0073
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0285 0.3307 1
Echinococcus granulosus sterol regulatory element binding protein 0.0041 0.0081 0.0096
Toxoplasma gondii melibiase subfamily protein 0.01 0.0858 0.0599
Echinococcus multilocularis Niemann Pick C1 protein 0.0096 0.0806 0.0806
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0189 0.2041 0.8633
Brugia malayi Niemann-Pick C1 protein precursor 0.0096 0.0806 0.1485
Schistosoma mansoni single-minded 0.0055 0.0265 0.0314
Plasmodium falciparum topoisomerase I 0.0365 0.4366 1
Echinococcus multilocularis protein dispatched 1 0.0047 0.0158 0.0158
Echinococcus multilocularis thioredoxin glutathione reductase 0.0083 0.0641 0.0641
Brugia malayi hypothetical protein 0.023 0.2587 0.4767
Brugia malayi Thioredoxin reductase 0.0083 0.0634 0.1168
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0445 0.5428 1
Schistosoma mansoni hypothetical protein 0.0286 0.3327 0.3941
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0083 0.0634 0.1751
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0189 0.2041 0.8633
Echinococcus multilocularis protein patched 0.0041 0.0081 0.0081
Loa Loa (eye worm) hypothetical protein 0.0046 0.0151 0.0209
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0056 0.0276 0.2001
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0041 0.0081 0.0079
Trypanosoma brucei DNA topoisomerase IB, large subunit 0.0273 0.3152 0.5253
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0097 0.0826 0.0978
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0139 0.1378 0.539
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0187 0.201 0.201
Mycobacterium tuberculosis Probable dehydrogenase 0.0189 0.2041 0.8633
Loa Loa (eye worm) hypothetical protein 0.023 0.2587 0.4729
Echinococcus multilocularis Niemann Pick C1 protein 0.0137 0.1351 0.1351
Echinococcus multilocularis SAM and MBT domain containing protein 0.0046 0.0151 0.0151
Echinococcus granulosus expressed conserved protein 0.009 0.0729 0.0864
Schistosoma mansoni patched 1 0.0041 0.0081 0.0096
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.01 0.0858 0.1016
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0067 0.0417 0.0494
Echinococcus multilocularis expressed conserved protein 0.009 0.0729 0.0729
Onchocerca volvulus 0.0234 0.2642 1
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0046 0.0151 0.0571
Schistosoma mansoni survival motor neuron protein 0.0047 0.0158 0.0187
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0139 0.1378 1
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.01 0.0858 0.0858
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0056 0.0276 0.0327
Onchocerca volvulus 0.0046 0.0151 0.0571
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0187 0.201 0.2382
Loa Loa (eye worm) hypothetical protein 0.0041 0.0081 0.0079
Echinococcus granulosus Niemann Pick C1 protein 0.0137 0.1351 0.1601
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0189 0.2041 0.8633
Brugia malayi PAS domain containing protein 0.0055 0.0265 0.0489
Echinococcus granulosus DNA topoisomerase 1 0.0365 0.4366 0.5173
Schistosoma mansoni sex comb on midleg homolog 0.0046 0.0151 0.0179
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0285 0.3307 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0056 0.0276 0.2001

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 447.1 nM Displacement of [3H](+)-pentazocine from sigma 1-type opioid receptor in guinea pig brain homogenates ChEMBL. 19119012

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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