Detailed information for compound 1493633

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 586.675 | Formula: C34H38N2O7
  • H donors: 2 H acceptors: 2 LogP: 5.36 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(cc(c1O)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)Nc1ccc(cc1)CCN1CCCCC1
  • InChi: 1S/C34H38N2O7/c1-39-28-14-21(15-29(40-2)33(28)37)30-23-16-26-27(43-19-42-26)17-24(23)32(25-18-41-34(38)31(25)30)35-22-8-6-20(7-9-22)10-13-36-11-4-3-5-12-36/h6-9,14-17,25,30-32,35,37H,3-5,10-13,18-19H2,1-2H3/t25-,30+,31-,32+/m0/s1
  • InChiKey: HNBCEKOTJCGPQE-QGWJVEIISA-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
Onchocerca volvulus 0.0093 0.0511 0.5
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0117 0.0727 0.0595
Brugia malayi Thioredoxin reductase 0.0051 0.014 0.014
Loa Loa (eye worm) cytochrome P450 family protein 0.0046 0.0091 0.0153
Loa Loa (eye worm) hypothetical protein 0.0049 0.012 0.0203
Plasmodium falciparum acyl-CoA synthetase 0.0662 0.5586 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0117 0.0727 0.0595
Mycobacterium tuberculosis Probable oxidoreductase 0.013 0.0843 0.0713
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.012 0.0203
Echinococcus multilocularis geminin 0.0191 0.1387 1
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0168 0.1183 1
Leishmania major cytochrome p450-like protein 0.0046 0.0091 0.0163
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0168 0.1183 1
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0168 0.1183 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0161 0.1115 0.8039
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0117 0.0727 0.0595
Leishmania major phosphonopyruvate decarboxylase-like protein 0.0374 0.3017 0.5401
Leishmania major putative pyruvate/indole-pyruvate carboxylase, putative 0.0662 0.5586 1
Trypanosoma cruzi cytochrome P450, putative 0.0046 0.0091 0.0301
Brugia malayi Cytochrome P450 family protein 0.0046 0.0091 0.0091
Brugia malayi Glycosyl hydrolases family 31 protein 0.0161 0.1115 0.1115
Trypanosoma brucei cytochrome P450, putative 0.0046 0.0091 0.0301
Plasmodium vivax acyl-CoA synthetase, putative 0.0662 0.5586 1
Mycobacterium tuberculosis Probable oxalyl-CoA decarboxylase OxcA 0.1157 1 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0051 0.014 0.1009
Mycobacterium ulcerans 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase 0.0206 0.1516 0.1438
Mycobacterium leprae PROBABLE BIFUNCTIONAL MENAQUINONE BIOSYNTHESIS PROTEIN MEND : 2-SUCCINYL-6-HYDROXY-2,4-CYCLOHEXADIENE-1-CARBOXYLATE SYNTHASE (SH 0.0206 0.1516 0.0851
Leishmania major trypanothione reductase 0.0051 0.014 0.025
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0161 0.1115 0.188
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0117 0.0727 0.0595
Mycobacterium leprae Probable Acetolactate synthase IlvG (Acetohydroxy-acid synthase)(ALS) 0.1157 1 1
Mycobacterium tuberculosis Probable acetolactate synthase IlvG (acetohydroxy-acid synthase)(ALS) 0.1157 1 1
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0168 0.1183 1
Mycobacterium tuberculosis Probable reductase 0.0117 0.0727 0.0595
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0374 0.3017 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.012 0.012
Schistosoma mansoni hypothetical protein 0.0191 0.1387 0.1632
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.013 0.0843 0.0713
Mycobacterium ulcerans putative oxalyl-CoA decarboxylase 0.1157 1 1
Loa Loa (eye worm) thioredoxin reductase 0.0051 0.014 0.0236
Echinococcus granulosus lysosomal alpha glucosidase 0.0161 0.1115 0.8039
Mycobacterium ulcerans hypothetical protein 0.1157 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0046 0.0091 0.0153
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0374 0.3017 1
Brugia malayi Cytochrome P450 family protein 0.0105 0.0615 0.0615
Trypanosoma cruzi trypanothione reductase, putative 0.0051 0.014 0.0464
Echinococcus granulosus thioredoxin glutathione reductase 0.0051 0.014 0.1009
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.013 0.0843 0.0126
Mycobacterium tuberculosis Probable oxidoreductase (beta subunit) 0.0168 0.1183 0.1058
Mycobacterium ulcerans pyruvate or indole-3-pyruvate decarboxylase Pdc 0.0662 0.5586 0.5546
Trypanosoma cruzi cytochrome P450, putative 0.0046 0.0091 0.0301
Brugia malayi glutathione reductase 0.0051 0.014 0.014
Loa Loa (eye worm) CYP4Cod1 0.0046 0.0091 0.0153
Trypanosoma brucei trypanothione reductase 0.0051 0.014 0.0464
Schistosoma mansoni hypothetical protein 0.0191 0.1387 0.1632
Mycobacterium ulcerans hypothetical protein 0.0374 0.3017 0.2953
Loa Loa (eye worm) cytochrome P450 family protein 0.0105 0.0615 0.1038
Mycobacterium ulcerans acetolactate synthase 0.0662 0.5586 0.5546
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0374 0.3017 1
Schistosoma mansoni alpha-glucosidase 0.0138 0.0915 0.1077
Entamoeba histolytica pyruvate:ferredoxin oxidoreductase 0.0168 0.1183 1
Loa Loa (eye worm) ILVBL protein 0.07 0.593 1
Schistosoma mansoni acetolactate synthase 0.0988 0.8499 1
Mycobacterium tuberculosis Acetolactate synthase (large subunit) IlvB1 (acetohydroxy-acid synthase) 0.0495 0.4096 0.4012
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.013 0.0843 0.0713
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.012 0.012
Mycobacterium ulcerans acetolactate synthase 1 catalytic subunit 0.1157 1 1
Mycobacterium ulcerans 2-oxoglutarate ferredoxin oxidoreductase subunit beta 0.0168 0.1183 0.1102
Schistosoma mansoni alpha-glucosidase 0.0138 0.0915 0.1077
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0168 0.1183 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0117 0.0727 0.0595
Toxoplasma gondii thioredoxin reductase 0.0051 0.014 1
Mycobacterium leprae PROBABLE ACETOLACTATE SYNTHASE (LARGE SUBUNIT) ILVB (ACETOHYDROXY-ACID SYNTHASE) 0.1157 1 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0161 0.1115 0.8039
Treponema pallidum pyruvate oxidoreductase 0.0168 0.1183 0.5
Echinococcus granulosus geminin 0.0191 0.1387 1
Brugia malayi Cytochrome P450 family protein 0.0046 0.0091 0.0091
Loa Loa (eye worm) thiamine pyrophosphate enzyme 0.0663 0.5596 0.9438
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0374 0.3017 1
Schistosoma mansoni acetolactate synthase 0.0988 0.8499 1
Loa Loa (eye worm) glutathione reductase 0.0051 0.014 0.0236
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0168 0.1183 1
Giardia lamblia Pyruvate-flavodoxin oxidoreductase 0.0168 0.1183 0.5
Mycobacterium ulcerans acetolactate synthase large subunit IlvB 0.0662 0.5586 0.5546

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 4.21 nM Cytotoxicity against human KB cells after 72 hrs by MTT assay ChEMBL. 21145139
IC50 (functional) = 13.4 nM Cytotoxicity against human A549 cells after 72 hrs by MTT assay ChEMBL. 21145139

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 21145139

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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