Detailed information for compound 185233

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 489.005 | Formula: C29H29ClN2O3
  • H donors: 1 H acceptors: 2 LogP: 4.6 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NC12CCC(=O)C3[C@]42CCN(C1Cc1c4c(O3)ccc1)CC1CC1)/C=C\c1ccc(cc1)Cl
  • InChi: 1S/C29H29ClN2O3/c30-21-9-6-18(7-10-21)8-11-25(34)31-29-13-12-22(33)27-28(29)14-15-32(17-19-4-5-19)24(29)16-20-2-1-3-23(35-27)26(20)28/h1-3,6-11,19,24,27H,4-5,12-17H2,(H,31,34)/b11-8+/t24?,27?,28-,29?/m0/s1
  • InChiKey: LEZJEUHTDDKUOY-JVWUUBGPSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0174 0.0309
Plasmodium vivax SET domain protein, putative 0.0029 0.0174 0.1637
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0029 0.0175 0.1643
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0084 0.1065 0.1941
Echinococcus granulosus neutral alpha glucosidase AB 0.0035 0.0271 0.0271
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0157 0.0157
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0191 0.281 0.512
Onchocerca volvulus 0.023 0.3444 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0024 0.0101 0.0949
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0029 0.0175 0.1643
Plasmodium falciparum glutathione reductase 0.0084 0.1065 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0157 0.2261 0.6608
Echinococcus multilocularis lysosomal alpha glucosidase 0.0157 0.2261 0.2261
Loa Loa (eye worm) hypothetical protein 0.0024 0.0101 0.0184
Mycobacterium tuberculosis Probable reductase 0.0191 0.281 0.512
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0703 0.1247
Loa Loa (eye worm) hypothetical protein 0.0229 0.3422 0.6233
Entamoeba histolytica hypothetical protein, conserved 0.0356 0.5489 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0241 0.0439
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0703 0.1247
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0271 0.254
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0029 0.0175 0.0319
Trichomonas vaginalis mercuric reductase, putative 0.0029 0.0175 0.0508
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0029 0.0175 0.1643
Plasmodium falciparum thioredoxin reductase 0.0029 0.0175 0.1643
Schistosoma mansoni sphingosine kinase A B 0.0356 0.5489 0.9731
Echinococcus multilocularis sphingosine kinase 1 0.0356 0.5489 0.5489
Trichomonas vaginalis maltase-glucoamylase, putative 0.0035 0.0271 0.0786
Loa Loa (eye worm) hypothetical protein 0.0356 0.5489 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0703 0.1247
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0703 0.1247
Schistosoma mansoni hypothetical protein 0.0033 0.0241 0.0428
Leishmania major hypothetical protein, conserved 0.0024 0.0101 0.0949
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0035 0.0271 0.0493
Brugia malayi hypothetical protein 0.0229 0.3422 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.0271 0.0786
Echinococcus multilocularis lysosomal alpha glucosidase 0.0157 0.2261 0.2261
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0157 0.2261 0.4119
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0191 0.281 0.512
Trichomonas vaginalis sucrase-isomaltase, putative 0.0035 0.0271 0.0786
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0191 0.281 0.512
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0174 0.0309
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0029 0.0175 0.1643
Schistosoma mansoni alpha glucosidase 0.0035 0.0271 0.048
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.049 0.0893
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.0271 0.0786
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0029 0.0175 0.1643
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0029 0.0175 0.1643
Trypanosoma brucei PAB1-binding protein , putative 0.0024 0.0101 0.0949
Brugia malayi glutathione reductase 0.0084 0.1065 0.3113
Mycobacterium tuberculosis Conserved protein 0.0356 0.5489 1
Loa Loa (eye worm) thioredoxin reductase 0.0084 0.1065 0.1941
Brugia malayi Pre-SET motif family protein 0.0202 0.299 0.8737
Echinococcus multilocularis neutral alpha glucosidase AB 0.0035 0.0271 0.0271
Echinococcus multilocularis tar DNA binding protein 0.0062 0.0703 0.0703
Schistosoma mansoni aldehyde dehydrogenase 0.0072 0.0876 0.1553
Onchocerca volvulus 0.0047 0.0461 0.0878
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.049 0.1433
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0029 0.0175 0.0319
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0029 0.0175 0.1643
Giardia lamblia NADH oxidase lateral transfer candidate 0.0029 0.0175 1
Echinococcus multilocularis geminin 0.0365 0.5641 0.5641
Trypanosoma cruzi trypanothione reductase, putative 0.0084 0.1065 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0029 0.0175 0.0319
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0021 0.005 0.0145
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0174 0.0309
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.0271 0.0786
Loa Loa (eye worm) TAR-binding protein 0.0062 0.0703 0.1281
Mycobacterium ulcerans aldehyde dehydrogenase 0.0072 0.0876 0.1596
Plasmodium falciparum ataxin-2 like protein, putative 0.0024 0.0101 0.0949
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0271 0.254
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0029 0.0175 0.1643
Toxoplasma gondii LsmAD domain-containing protein 0.0024 0.0101 0.0949
Mycobacterium ulcerans hypothetical protein 0.0356 0.5489 1
Schistosoma mansoni aldehyde dehydrogenase 0.0072 0.0876 0.1553
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.0271 0.0786
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.0703 0.1281
Echinococcus granulosus lysosomal alpha glucosidase 0.0157 0.2261 0.2261
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0035 0.0271 0.0493
Plasmodium falciparum glutathione reductase 0.0029 0.0175 0.1643
Brugia malayi hypothetical protein 0.0024 0.0101 0.0295
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0029 0.0175 0.0175
Toxoplasma gondii aldehyde dehydrogenase 0.0072 0.0876 0.8222
Onchocerca volvulus 0.0091 0.1182 0.3083
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0029 0.0175 0.1643
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0703 0.1247
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0029 0.0175 0.1643
Schistosoma mansoni hypothetical protein 0.0365 0.5641 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0072 0.0876 0.0876
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0029 0.0175 0.1643
Brugia malayi RNA binding protein 0.0062 0.0703 0.2056
Echinococcus granulosus sphingosine kinase 1 0.0356 0.5489 0.5489
Mycobacterium tuberculosis Probable oxidoreductase 0.0213 0.3157 0.5751
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0174 0.1637
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0174 0.0174
Leishmania major trypanothione reductase 0.0084 0.1065 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0174 0.0174
Plasmodium vivax ataxin-2 like protein, putative 0.0024 0.0101 0.0949
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0029 0.0175 0.0319
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0029 0.0175 0.1643
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0072 0.0876 0.8222
Schistosoma mansoni sphingoid long chain base kinase 0.0356 0.5489 0.9731
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0029 0.0175 0.1643
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0029 0.0175 0.1643
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0029 0.0175 0.1643
Echinococcus granulosus survival motor neuron protein 1 0.0229 0.3422 0.3422
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.049 0.1433
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0072 0.0876 0.1596
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0029 0.0175 0.1643
Plasmodium vivax thioredoxin reductase, putative 0.0084 0.1065 1
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0029 0.0175 0.031
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0213 0.3157 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.0271 0.0786
Brugia malayi TAR-binding protein 0.0062 0.0703 0.2056
Loa Loa (eye worm) RNA binding protein 0.0062 0.0703 0.1281
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0029 0.0175 0.1643
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0021 0.005 0.0145
Schistosoma mansoni hypothetical protein 0.0365 0.5641 1
Trypanosoma cruzi trypanothione reductase, putative 0.0029 0.0175 0.1643
Trypanosoma cruzi PAB1-binding protein , putative 0.0024 0.0101 0.0949
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0029 0.0175 0.1643
Plasmodium vivax glutathione reductase, putative 0.0084 0.1065 1
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0035 0.0271 0.254
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0191 0.281 0.512
Leishmania major alpha glucosidase II subunit, putative 0.0035 0.0271 0.254
Loa Loa (eye worm) glutathione reductase 0.0084 0.1065 0.1941
Schistosoma mansoni hypothetical protein 0.0047 0.0461 0.0818
Trichomonas vaginalis set domain proteins, putative 0.023 0.3444 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.0174 0.0318
Mycobacterium tuberculosis Probable dehydrogenase 0.0191 0.281 0.512
Brugia malayi Pre-SET motif family protein 0.0029 0.0174 0.051
Schistosoma mansoni survival motor neuron protein 0.0047 0.0461 0.0818
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0213 0.3157 0.5751
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0241 0.0705
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0035 0.0271 0.0786
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0029 0.0175 1
Trypanosoma brucei glucosidase, putative 0.0035 0.0271 0.254
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0174 0.0309
Schistosoma mansoni alpha-glucosidase 0.0135 0.1905 0.3377
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0035 0.0271 0.0493
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0029 0.0175 0.0175
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0213 0.3157 0.5751
Trichomonas vaginalis glutathione reductase, putative 0.0029 0.0175 0.0508
Brugia malayi Thioredoxin reductase 0.0084 0.1065 0.3113
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0029 0.0175 0.1643
Brugia malayi Glycosyl hydrolases family 31 protein 0.0035 0.0271 0.0791
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0174 0.0174
Toxoplasma gondii thioredoxin reductase 0.0084 0.1065 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0072 0.0876 0.0876
Schistosoma mansoni alpha-glucosidase 0.0135 0.1905 0.3377
Mycobacterium ulcerans aldehyde dehydrogenase 0.0072 0.0876 0.1596
Plasmodium falciparum thioredoxin reductase 0.0084 0.1065 1
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0029 0.0175 0.0512
Echinococcus multilocularis survival motor neuron protein 1 0.0229 0.3422 0.3422
Loa Loa (eye worm) hypothetical protein 0.0048 0.049 0.0893
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0029 0.0175 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0024 0.0101 0.0949
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0029 0.0175 0.1643
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0029 0.0175 0.5
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0634 1 1
Echinococcus granulosus tar DNA binding protein 0.0062 0.0703 0.0703
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0029 0.0175 0.1643
Echinococcus granulosus thioredoxin glutathione reductase 0.0084 0.1073 0.1073
Treponema pallidum NADH oxidase 0.0029 0.0175 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0084 0.1073 0.1073
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0035 0.0271 0.0786
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0202 0.299 0.5446
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.0703 0.2056
Toxoplasma gondii NADPH-glutathione reductase 0.0029 0.0175 0.1643
Mycobacterium ulcerans aldehyde dehydrogenase 0.0072 0.0876 0.1596
Echinococcus granulosus geminin 0.0365 0.5641 0.5641
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.0461 0.1349
Trypanosoma brucei trypanothione reductase 0.0084 0.1065 1

Activities

Activity type Activity value Assay description Source Reference
Ke (binding) = 0.28 nM Displacement of radioligand [35S]- GTPgammaS on Opioid receptor mu 1 in monkey brain membranes ChEMBL. 10966754
Ki (binding) = 0.54 nM Displacement of radioligand [3H]- DAMGO on Opioid receptor mu 1 in monkey brain membranesrange; Value ranges from (0.32-0.91) ChEMBL. 10966754
Ki (binding) = 11.9 nM Displacement of radioligand [3H]- U-69,593 on Opioid receptor kappa 1 in monkey brain membranesrange; Value ranges from (9.7-14.2) ChEMBL. 10966754
Ki (binding) = 36.8 nM Displacement of radioligand [3H]- DPDPE on Opioid receptor delta 1 in monkey brain membranesrange; Value ranges from (34.0-43.2) ChEMBL. 10966754

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

1 literature reference was collected for this gene.

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