Detailed information for compound 370698

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 421.464 | Formula: C24H24FN3O3
  • H donors: 1 H acceptors: 3 LogP: 3.45 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Cc1ccccc1F)NCc1ccc(cc1)c1occ(n1)C(=O)N1CCCCC1
  • InChi: 1S/C24H24FN3O3/c25-20-7-3-2-6-19(20)14-22(29)26-15-17-8-10-18(11-9-17)23-27-21(16-31-23)24(30)28-12-4-1-5-13-28/h2-3,6-11,16H,1,4-5,12-15H2,(H,26,29)
  • InChiKey: DIGRFZLOVMYUPU-UHFFFAOYSA-N  

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 arachidonate 5 lipoxygenase 0.0065 0.0404 0.0337
Echinococcus granulosus expressed protein 0.0438 0.4443 1
Brugia malayi hypothetical protein 0.0048 0.0226 0.2277
Echinococcus granulosus snurportin 1 0.0361 0.3612 0.81
Schistosoma mansoni hypothetical protein 0.0048 0.0226 0.0443
Onchocerca volvulus Cell death protein 3 homolog 0.0069 0.0451 0.4219
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0058 0.0336 0.0753
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0027 0.0000033294 0.5
Loa Loa (eye worm) hypothetical protein 0.004 0.0136 0.0188
Brugia malayi latrophilin 2 splice variant baaae 0.004 0.0136 0.0966
Echinococcus granulosus caspase 2 0.0069 0.0451 0.0873
Loa Loa (eye worm) hypothetical protein 0.0098 0.0759 0.1947
Echinococcus multilocularis L aminoadipate semialdehyde 0.0098 0.0759 0.0694
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0058 0.0336 0.387
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0361 0.3612 1
Plasmodium falciparum importin beta, putative 0.0034 0.0069 0.0208
Plasmodium falciparum nicotinamide/nicotinic acid mononucleotide adenylyltransferase 0.0335 0.3327 1
Plasmodium vivax importin-beta 2, putative 0.0034 0.0069 0.0208
Brugia malayi RNA, U transporter 1 0.0096 0.0744 0.9789
Trypanosoma brucei importin beta-1 subunit, putative 0.0034 0.0069 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0226 0.0443
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0098 0.0759 0.1947
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0027 0 0.5
Echinococcus granulosus geminin 0.0199 0.1855 0.4083
Schistosoma mansoni hypothetical protein 0.0199 0.1855 0.504
Mycobacterium ulcerans bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein 0.0335 0.3327 1
Echinococcus multilocularis geminin 0.0199 0.1855 0.1798
Entamoeba histolytica hypothetical protein 0.0027 0.0000033294 1
Echinococcus granulosus apoptotic protease activating factor 1 0.0048 0.0226 0.0359
Schistosoma mansoni caspase-7 (C14 family) 0.0069 0.0451 0.1077
Treponema pallidum hypothetical protein 0.0335 0.3327 1
Leishmania major phosphopantetheinyl transferase-like protein 0.0027 0.0000033294 1
Echinococcus multilocularis expressed protein 0.0438 0.4443 0.4404
Schistosoma mansoni hypothetical protein 0.0361 0.3612 1
Echinococcus multilocularis snurportin 1 0.0361 0.3612 0.3567
Brugia malayi Calcitonin receptor-like protein seb-1 0.0058 0.0336 0.387
Mycobacterium tuberculosis Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic 0.0335 0.3327 1
Trypanosoma cruzi importin beta-1 subunit, putative 0.0027 0 0.5
Toxoplasma gondii HEAT repeat-containing protein 0.0034 0.0069 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.0336 0.0753
Trichomonas vaginalis importin beta-1, putative 0.0027 0 0.5
Schistosoma mansoni lipoxygenase 0.0065 0.0404 0.0945
Onchocerca volvulus 0.0098 0.0759 1
Loa Loa (eye worm) hypothetical protein 0.0069 0.0451 0.1077
Plasmodium vivax nicotinate-nucleotide adenylyltransferase, putative 0.0335 0.3327 1
Schistosoma mansoni hypothetical protein 0.0199 0.1855 0.504
Echinococcus multilocularis caspase 2 0.0069 0.0451 0.0384
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0027 0 0.5
Mycobacterium leprae PROBABLE NICOTINATE-NUCLEOTIDE ADENYLYLTRANSFERASE NADD (DEAMIDO-NAD(+) PYROPHOSPHORYLASE) (DEAMIDO-NAD(+) DIPHOSPHORYLASE) (NIC 0.0335 0.3327 1
Brugia malayi Cell death protein 3 precursor 0.0069 0.0451 0.5535
Schistosoma mansoni hypothetical protein 0.004 0.0136 0.0188
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0098 0.0759 1
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0027 0.0000033294 0.5
Echinococcus granulosus L aminoadipate semialdehyde 0.0098 0.0759 0.1577
Echinococcus multilocularis apoptotic protease activating factor 1 0.0048 0.0226 0.0158
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0065 0.0404 0.0766
Trypanosoma brucei importin beta-1 subunit, putative 0.0034 0.0069 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 65 nM Induction of apoptosis in human DLD1 cells assessed as activation of caspases by HTS assay ChEMBL. 16784854
EC50 (functional) = 65 nM Induction of apoptosis in human DLD1 cells assessed as activation of caspases by HTS assay ChEMBL. 16784854

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 16784854

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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