Detailed information for compound 1179384

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 547.594 | Formula: C28H37NO10
  • H donors: 4 H acceptors: 8 LogP: -0.17 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(NCC(=O)O[C@@H]1[C@@H]2CC[C@@H]3[C@@]1(C(=O)C2=C)[C@]1(O)OC[C@@]23C(=O)CCC([C@H]2[C@@H]1O)(C)C)CCCCC(=O)O
  • InChi: 1S/C28H37NO10/c1-14-15-8-9-16-26-13-38-28(37,23(36)21(26)25(2,3)11-10-17(26)30)27(16,22(14)35)24(15)39-20(34)12-29-18(31)6-4-5-7-19(32)33/h15-16,21,23-24,36-37H,1,4-13H2,2-3H3,(H,29,31)(H,32,33)/t15-,16+,21-,23+,24-,26-,27+,28-/m1/s1
  • InChiKey: JJSUQJJXMHRSNC-KPRCGXRCSA-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
Loa Loa (eye worm) hypothetical protein 0.0051 0.1126 0.3091
Schistosoma mansoni hypothetical protein 0.0035 0.0496 0.0189
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0197 0.6892 0.8837
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0572 0.1155
Mycobacterium tuberculosis Probable oxidoreductase 0.0219 0.7757 1
Toxoplasma gondii thioredoxin reductase 0.0086 0.2535 1
Brugia malayi Thioredoxin reductase 0.0086 0.2535 1
Trypanosoma brucei trypanothione reductase 0.0086 0.2535 1
Giardia lamblia NADH oxidase lateral transfer candidate 0.003 0.0313 0.5
Brugia malayi glutathione reductase 0.0086 0.2535 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0086 0.2535 0.2985
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.003 0.0313 0.5
Entamoeba histolytica hypothetical protein 0.0036 0.0572 0.5
Plasmodium falciparum thioredoxin reductase 0.0086 0.2535 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.003 0.0313 0.5
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0197 0.6892 0.8837
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.003 0.0313 0.5
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.003 0.0313 0.5
Trichomonas vaginalis glutathione reductase, putative 0.003 0.0313 0.5
Entamoeba histolytica hypothetical protein 0.0036 0.0572 0.5
Trichomonas vaginalis mercuric reductase, putative 0.003 0.0313 0.5
Plasmodium falciparum glutathione reductase 0.0086 0.2535 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.1126 0.4442
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0219 0.7757 1
Leishmania major trypanothione reductase 0.0086 0.2535 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0087 0.2555 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0219 0.7757 1
Loa Loa (eye worm) thioredoxin reductase 0.0086 0.2535 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0087 0.2555 1
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0496 0.1956
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0197 0.6892 0.8837
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.003 0.0313 0.1234
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0572 0.1155
Entamoeba histolytica hypothetical protein 0.0036 0.0572 0.5
Entamoeba histolytica hypothetical protein 0.0036 0.0572 0.5
Plasmodium vivax glutathione reductase, putative 0.0086 0.2535 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.1126 0.3091
Treponema pallidum NADH oxidase 0.003 0.0313 0.5
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.003 0.0313 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.1126 0.4442
Mycobacterium tuberculosis Probable reductase 0.0197 0.6892 0.8837
Mycobacterium ulcerans flavoprotein disulfide reductase 0.003 0.0313 0.5
Plasmodium vivax thioredoxin reductase, putative 0.0086 0.2535 1
Loa Loa (eye worm) glutathione reductase 0.0086 0.2535 1
Brugia malayi hypothetical protein 0.0036 0.0572 0.2256
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0197 0.6892 0.8837
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0219 0.7757 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0197 0.6892 0.8837
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0572 0.0267
Schistosoma mansoni hypothetical protein 0.0036 0.0572 0.0267
Trypanosoma cruzi trypanothione reductase, putative 0.0086 0.2535 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 7.47 uM Cytotoxicity against human A549 cells by MTT assay ChEMBL. 18644718
IC50 (functional) = 8.65 uM Cytotoxicity against human HL60 cells by MTT assay ChEMBL. 18644718
IC50 (functional) = 10.23 uM Cytotoxicity against human SW480 cells by MTT assay ChEMBL. 18644718
IC50 (functional) = 13.79 uM Cytotoxicity against human BEL-7402 cells by MTT assay ChEMBL. 18644718
IC50 (functional) = 16.4 uM Cytotoxicity against mouse B16 cells by MTT assay ChEMBL. 18644718

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 18644718
Mus musculus ChEMBL23 18644718

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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