Detailed information for compound 1710261

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 326.732 | Formula: C14H15ClN2O5
  • H donors: 0 H acceptors: 3 LogP: 2.85 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC[C@@]1(c2ccc(cc2)Cl)C(=O)N(N1C(=O)OC)C(=O)OC
  • InChi: 1S/C14H15ClN2O5/c1-4-14(9-5-7-10(15)8-6-9)11(18)16(12(19)21-2)17(14)13(20)22-3/h5-8H,4H2,1-3H3/t14-/m1/s1
  • InChiKey: YNCGTYZYCWEAGS-CQSZACIVSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus abhydrolase domain containing 10 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei hydrolase, alpha/beta fold family, putative abhydrolase domain containing 10 292 aa 247 aa 22.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable reductase 0.0234 0.6892 0.8837
Echinococcus multilocularis thioredoxin glutathione reductase 0.0103 0.2555 0.401
Mycobacterium tuberculosis Probable oxidoreductase 0.0261 0.7757 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0261 0.7757 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0234 0.6892 0.8837
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0036 0.0313 0.5
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0103 0.2535 0.2985
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0261 0.7757 1
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0036 0.0313 0.0801
Giardia lamblia NADH oxidase lateral transfer candidate 0.0036 0.0313 0.5
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0036 0.0313 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.5905 0.5773
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0234 0.6892 0.8837
Brugia malayi MH2 domain containing protein 0.0144 0.3905 1
Treponema pallidum NADH oxidase 0.0036 0.0313 0.5
Trichomonas vaginalis glutathione reductase, putative 0.0036 0.0313 0.5
Mycobacterium tuberculosis Probable dehydrogenase 0.0234 0.6892 0.8837
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.3905 1
Plasmodium falciparum glutathione reductase 0.0103 0.2535 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0234 0.6892 0.8837
Echinococcus granulosus thioredoxin glutathione reductase 0.0103 0.2555 0.401
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0036 0.0313 0.5
Brugia malayi glutathione reductase 0.0103 0.2535 0.6493
Trypanosoma brucei trypanothione reductase 0.0103 0.2535 1
Schistosoma mansoni hypothetical protein 0.0205 0.5905 0.5773
Echinococcus multilocularis geminin 0.0205 0.5905 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0036 0.0313 0.5
Toxoplasma gondii thioredoxin reductase 0.0103 0.2535 1
Leishmania major trypanothione reductase 0.0103 0.2535 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.3905 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0261 0.7757 1
Plasmodium falciparum thioredoxin reductase 0.0103 0.2535 1
Brugia malayi Thioredoxin reductase 0.0103 0.2535 0.6493
Plasmodium vivax glutathione reductase, putative 0.0103 0.2535 1
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0036 0.0313 0.5
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0234 0.6892 0.8837
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0036 0.0313 0.5
Plasmodium vivax thioredoxin reductase, putative 0.0103 0.2535 1
Trichomonas vaginalis mercuric reductase, putative 0.0036 0.0313 0.5
Echinococcus granulosus geminin 0.0205 0.5905 1
Trypanosoma cruzi trypanothione reductase, putative 0.0103 0.2535 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 0.103 uM PubChem BioAssay. Late stage assay provider results from the probe development effort to identify inhibitors of PME-1: fluorescence-based dose response biochemical gel-based competitive Activity-Based Protein Profiling (ABPP) inhibition of ABHD10 Set 1. (Class of assay: confirmatory) ChEMBL. No reference

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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