Detailed information for compound 1231555

Basic information

Technical information
  • TDR Targets ID: 1231555
  • Name: T5300921
  • MW: 326.347 | Formula: C18H18N2O4
  • H donors: 2 H acceptors: 2 LogP: 2.02 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CNC(=O)c1ccccc1)NCC1COc2c(O1)cccc2
  • InChi: 1S/C18H18N2O4/c21-17(11-20-18(22)13-6-2-1-3-7-13)19-10-14-12-23-15-8-4-5-9-16(15)24-14/h1-9,14H,10-12H2,(H,19,21)(H,20,22)
  • InChiKey: BTXAYJGDASZQFI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • SMR000153898
  • MLS000567150

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0018 0.0233 0.5
Loa Loa (eye worm) acetyltransferase 0.0156 0.6175 0.6175
Loa Loa (eye worm) glutathione reductase 0.0051 0.1661 0.1661
Treponema pallidum NADH oxidase 0.0018 0.0233 0.5
Brugia malayi MH2 domain containing protein 0.0144 0.5674 0.5674
Trichomonas vaginalis bromodomain-containing protein, putative 0.0046 0.1446 1
Mycobacterium tuberculosis Probable reductase 0.0116 0.4461 0.8837
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0116 0.4461 0.8837
Echinococcus granulosus histone acetyltransferase KAT2B 0.0046 0.1446 0.1446
Loa Loa (eye worm) TAR-binding protein 0.0071 0.2515 0.2515
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0116 0.4461 0.8837
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0018 0.0233 0.0233
Brugia malayi glutathione reductase 0.0051 0.1661 0.1661
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0156 0.6175 0.9417
Loa Loa (eye worm) thioredoxin reductase 0.0051 0.1661 0.1661
Trypanosoma brucei trypanothione reductase 0.0051 0.1661 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0129 0.5018 1
Plasmodium falciparum thioredoxin reductase 0.0051 0.1661 1
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0018 0.0233 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0129 0.5018 1
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0156 0.6175 0.6175
Echinococcus granulosus survival motor neuron protein 1 0.0245 1 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0116 0.4461 0.8837
Mycobacterium tuberculosis Probable dehydrogenase 0.0116 0.4461 0.8837
Plasmodium vivax thioredoxin reductase, putative 0.0051 0.1661 1
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0046 0.1446 1
Trypanosoma cruzi trypanothione reductase, putative 0.0051 0.1661 1
Entamoeba histolytica acetyltransferase, GNAT family 0.0042 0.1281 0.5
Loa Loa (eye worm) RNA binding protein 0.0071 0.2515 0.2515
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0071 0.2515 0.2515
Schistosoma mansoni tar DNA-binding protein 0.0071 0.2515 0.3835
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.5674 0.5674
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0051 0.1661 0.2985
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0018 0.0233 0.0233
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0018 0.0233 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.5674 0.5674
Leishmania major trypanothione reductase 0.0051 0.1661 1
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0013 0.0032 0.0032
Schistosoma mansoni hypothetical protein 0.005 0.1622 0.2473
Plasmodium falciparum histone acetyltransferase GCN5 0.0042 0.1281 0.7342
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0013 0.0032 0.0032
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0046 0.1446 0.8491
Schistosoma mansoni hypothetical protein 0.0165 0.6557 1
Onchocerca volvulus 0.005 0.1622 1
Loa Loa (eye worm) hypothetical protein 0.0245 1 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0116 0.4461 0.8837
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.005 0.1622 0.1622
Schistosoma mansoni tar DNA-binding protein 0.0071 0.2515 0.3835
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0018 0.0233 0.5
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0018 0.0233 0.0233
Schistosoma mansoni tar DNA-binding protein 0.0071 0.2515 0.3835
Echinococcus multilocularis tar DNA binding protein 0.0071 0.2515 0.2515
Echinococcus granulosus geminin 0.0165 0.6557 0.6557
Brugia malayi Thioredoxin reductase 0.0051 0.1661 0.1661
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0129 0.5018 1
Plasmodium vivax glutathione reductase, putative 0.0051 0.1661 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0051 0.1661 0.1661
Plasmodium falciparum glutathione reductase 0.0051 0.1661 1
Brugia malayi RNA recognition motif domain containing protein 0.0071 0.2515 0.2515
Echinococcus multilocularis survival motor neuron protein 1 0.0245 1 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.0151 0.5987 0.5987
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0018 0.0233 0.5
Brugia malayi TAR-binding protein 0.0071 0.2515 0.2515
Brugia malayi RNA binding protein 0.0071 0.2515 0.2515
Echinococcus multilocularis geminin 0.0165 0.6557 0.6557
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0046 0.1446 0.8491
Echinococcus multilocularis thioredoxin glutathione reductase 0.0051 0.1661 0.1661
Giardia lamblia Histone acetyltransferase GCN5 0.0042 0.1281 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0018 0.0233 0.5
Toxoplasma gondii thioredoxin reductase 0.0051 0.1661 1
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0046 0.1446 0.8491
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0018 0.0233 0.0355
Schistosoma mansoni tar DNA-binding protein 0.0071 0.2515 0.3835
Schistosoma mansoni hypothetical protein 0.0165 0.6557 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0129 0.5018 1
Brugia malayi acetyltransferase, GNAT family protein 0.0156 0.6175 0.6175
Schistosoma mansoni survival motor neuron protein 0.005 0.1622 0.2473
Schistosoma mansoni tar DNA-binding protein 0.0071 0.2515 0.3835
Echinococcus granulosus tar DNA binding protein 0.0071 0.2515 0.2515

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1122 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (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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