Detailed information for compound 1865751

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 518.344 | Formula: C21H25Cl2N3O8
  • H donors: 5 H acceptors: 8 LogP: 1.82 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ncc(c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=C(C(=O)[C@]3(C(=C1C2=O)O)O)C(=O)N)O)O.Cl.Cl
  • InChi: 1S/C21H23N3O8.2ClH/c1-24(2)14-9-5-7-4-8-12(10(25)6-23-20(8)32-3)15(26)11(7)17(28)21(9,31)18(29)13(16(14)27)19(22)30;;/h6-7,9,14,25,27-28,31H,4-5H2,1-3H3,(H2,22,30);2*1H/t7-,9-,14-,21-;;/m0../s1
  • InChiKey: GVCBQLDDZQTCKS-YBLHAOQCSA-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
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0126 0.2883 0.2544
Plasmodium falciparum nicotinamide/nicotinic acid mononucleotide adenylyltransferase 0.0334 1 1
Treponema pallidum hypothetical protein 0.0334 1 0.5
Brugia malayi glutathione reductase 0.0055 0.0453 1
Entamoeba histolytica hypothetical protein 0.0042 0 0.5
Brugia malayi Thioredoxin reductase 0.0055 0.0453 1
Trypanosoma cruzi trypanothione reductase, putative 0.0055 0.0453 0.5
Echinococcus multilocularis thioredoxin glutathione reductase 0.0055 0.0453 1
Mycobacterium tuberculosis Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic 0.0334 1 1
Toxoplasma gondii thioredoxin reductase 0.0055 0.0453 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0141 0.3365 0.305
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0126 0.2883 0.2544
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0126 0.2883 0.2544
Echinococcus granulosus thioredoxin glutathione reductase 0.0055 0.0453 1
Entamoeba histolytica hypothetical protein 0.0042 0 0.5
Loa Loa (eye worm) thioredoxin reductase 0.0055 0.0453 0.5
Entamoeba histolytica hypothetical protein 0.0042 0 0.5
Mycobacterium tuberculosis Probable dehydrogenase 0.0126 0.2883 0.2544
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0126 0.2883 0.2544
Mycobacterium tuberculosis Probable reductase 0.0126 0.2883 0.2544
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0141 0.3365 0.0678
Leishmania major trypanothione reductase 0.0055 0.0453 0.5
Trypanosoma brucei trypanothione reductase 0.0055 0.0453 0.5
Entamoeba histolytica hypothetical protein 0.0042 0 0.5
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0141 0.3365 0.305
Loa Loa (eye worm) glutathione reductase 0.0055 0.0453 0.5
Mycobacterium ulcerans bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein 0.0334 1 0.5
Plasmodium vivax nicotinate-nucleotide adenylyltransferase, putative 0.0334 1 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0141 0.3365 0.305

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 0.25 ug ml-1 Antibacterial activity against Escherichia coli ATCC 25922 by CLSI M07-A8 method ChEMBL. 21302930
MIC (functional) > 32 ug ml-1 Antibacterial activity against tetracycline-resistant Escherichia coli isolate 155 harboring tet(A) gene by CLSI M07-A8 method ChEMBL. 21302930

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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