Detailed information for compound 1417850

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 417.46 | Formula: C23H23N5O3
  • H donors: 1 H acceptors: 4 LogP: 2.69 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)N1CCN(CC1)C(=O)Cn1ncc2c(c1O)nc1c2cccc1
  • InChi: 1S/C23H23N5O3/c1-31-17-8-6-16(7-9-17)26-10-12-27(13-11-26)21(29)15-28-23(30)22-19(14-24-28)18-4-2-3-5-20(18)25-22/h2-9,14,30H,10-13,15H2,1H3
  • InChiKey: MEFKBSOSJUEXDH-UHFFFAOYSA-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
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.1348 0.178
Plasmodium vivax thioredoxin reductase, putative 0.0091 0.2536 1
Toxoplasma gondii thioredoxin reductase 0.0091 0.2536 1
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0046 0.0873 0.0578
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0052 0.1091 0.4301
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0207 0.6893 0.8837
Trichomonas vaginalis mercuric reductase, putative 0.0032 0.0313 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.1091 0.1338
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.1091 0.1338
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.1091 0.0803
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0046 0.0873 0.5
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0231 0.7759 1
Loa Loa (eye worm) glutathione reductase 0.0091 0.2536 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0207 0.6893 0.8837
Plasmodium falciparum glutathione reductase 0.0091 0.2536 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0207 0.6893 0.8837
Brugia malayi glutathione reductase 0.0091 0.2536 1
Trypanosoma brucei trypanothione reductase 0.0091 0.2536 1
Trypanosoma cruzi trypanothione reductase, putative 0.0091 0.2536 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.1091 0.0803
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0032 0.0313 0.1234
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0231 0.7759 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0207 0.6893 0.8837
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0032 0.0313 0.5
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0032 0.0313 0.5
Schistosoma mansoni sex comb on midleg homolog 0.0046 0.0873 0.0578
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.1348 1
Echinococcus multilocularis polycomb protein SCMH1 0.0046 0.0873 0.0964
Treponema pallidum NADH oxidase 0.0032 0.0313 0.5
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0187 0.6125 1
Plasmodium vivax glutathione reductase, putative 0.0091 0.2536 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0091 0.2536 0.2985
Loa Loa (eye worm) hypothetical protein 0.0053 0.1114 0.1448
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0053 0.1114 0.1378
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.1348 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.1091 0.1338
Echinococcus multilocularis SAM and MBT domain containing protein 0.0046 0.0873 0.0964
Brugia malayi mbt repeat family protein 0.0046 0.0873 0.3443
Loa Loa (eye worm) thioredoxin reductase 0.0091 0.2536 1
Leishmania major trypanothione reductase 0.0091 0.2536 1
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0053 0.1114 0.1378
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0187 0.6125 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0059 0.1348 0.139
Mycobacterium tuberculosis Probable oxidoreductase 0.0231 0.7759 1
Plasmodium falciparum thioredoxin reductase 0.0091 0.2536 1
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.1348 0.4655
Echinococcus granulosus polycomb protein SCMH1 0.0046 0.0873 0.0964
Trichomonas vaginalis glutathione reductase, putative 0.0032 0.0313 0.5
Brugia malayi mbt repeat family protein 0.0046 0.0873 0.3443
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.1091 0.1338
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0207 0.6893 0.8837
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.1348 0.178
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0231 0.7759 1
Schistosoma mansoni myelin transcription factor 1 myt1 0.0053 0.1114 0.0827
Mycobacterium tuberculosis Probable reductase 0.0207 0.6893 0.8837
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0059 0.1348 0.4655
Echinococcus multilocularis thioredoxin glutathione reductase 0.0091 0.2554 0.3856
Schistosoma mansoni sex comb on midleg homolog 0.0046 0.0873 0.0578
Echinococcus multilocularis histone acetyltransferase MYST2 0.0053 0.1114 0.1378
Loa Loa (eye worm) MBCTL1 0.0053 0.1114 0.1448
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0032 0.0313 0.5
Giardia lamblia NADH oxidase lateral transfer candidate 0.0032 0.0313 0.5
Echinococcus granulosus thioredoxin glutathione reductase 0.0091 0.2554 0.3856
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.1091 0.0803
Onchocerca volvulus 0.0046 0.0873 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.1348 0.1068
Schistosoma mansoni hypothetical protein 0.0286 0.9843 0.9838
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.1348 0.1068
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0052 0.1091 0.1309
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0053 0.1114 0.4392
Echinococcus granulosus SAM and MBT domain containing protein 0.0046 0.0873 0.0964
Brugia malayi Thioredoxin reductase 0.0091 0.2536 1
Echinococcus granulosus histone acetyltransferase MYST2 0.0053 0.1114 0.1378
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.1348 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 16.5113 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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