Detailed information for compound 1490016

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 307.346 | Formula: C18H17N3O2
  • H donors: 2 H acceptors: 2 LogP: 3.12 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1NC(=O)Nc1cc(C)nc2c1cccc2
  • InChi: 1S/C18H17N3O2/c1-12-11-16(13-7-3-4-8-14(13)19-12)21-18(22)20-15-9-5-6-10-17(15)23-2/h3-11H,1-2H3,(H2,19,20,21,22)
  • InChiKey: IETIBXVXLAXJIM-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 Furin 1 0.0434656 0.224689 0.288333
Trichomonas vaginalis conserved hypothetical protein 0.034787 0.168634 0.309772
Loa Loa (eye worm) hypothetical protein 0.0231121 0.0932265 0.0917704
Echinococcus granulosus Furin 1 0.0434656 0.224689 0.223444
Trichomonas vaginalis conserved hypothetical protein 0.034787 0.168634 0.309772
Echinococcus multilocularis 0.128715 0.775311 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0434656 0.224689 0.412742
Trichomonas vaginalis conserved hypothetical protein 0.034787 0.168634 0.309772
Trichomonas vaginalis proprotein convertase subtilisin/kexin type, putative 0.0380147 0.189482 0.348069
Echinococcus granulosus furin 0.163501 1 1
Loa Loa (eye worm) TK/EGFR protein kinase 0.0125974 0.025312 0.0237469
Trichomonas vaginalis neuroendocrine convertase 2 precursor, putative 0.0380147 0.189482 0.348069
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0434656 0.224689 0.412742
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.0929611 0.544381 0.543649
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0929611 0.544381 1
Trichomonas vaginalis conserved hypothetical protein 0.034787 0.168634 0.309772
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0929611 0.544381 1
Echinococcus granulosus neuroendocrine convertase 2 0.114006 0.680308 0.679795
Schistosoma mansoni tyrosine kinase 0.0125974 0.025312 0.025312
Brugia malayi endoprotease bli-4 precursor 0.163501 1 1
Schistosoma mansoni neuropeptide receptor 0.0416649 0.213058 0.213058
Trichomonas vaginalis hypothetical protein 0.034787 0.168634 0.309772
Schistosoma mansoni furin-1 (S08 family) 0.0759911 0.434771 0.434771
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.163501 1 1
Trichomonas vaginalis conserved hypothetical protein 0.034787 0.168634 0.309772
Loa Loa (eye worm) hypothetical protein 0.163501 1 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0434656 0.224689 0.412742
Brugia malayi neuroendocrine convertase 1 precursor 0.13389 0.808742 0.808434
Loa Loa (eye worm) endoprotease bli-4 0.163501 1 1
Brugia malayi Furin-like cysteine rich region family protein 0.0125974 0.025312 0.0237469
Trichomonas vaginalis conserved hypothetical protein 0.034787 0.168634 0.309772
Schistosoma mansoni hypothetical protein 0.034787 0.168634 0.168634
Brugia malayi celfurPC protein 0.128715 0.775311 0.77495
Trichomonas vaginalis conserved hypothetical protein 0.034787 0.168634 0.309772
Echinococcus multilocularis neuropeptide receptor 0.0416649 0.213058 0.273301
Trichomonas vaginalis conserved hypothetical protein 0.034787 0.168634 0.309772
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0434656 0.224689 0.412742
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0434656 0.224689 0.412742
Trichomonas vaginalis conserved hypothetical protein 0.034787 0.168634 0.309772
Giardia lamblia High cysteine membrane protein Group 2 0.0527233 0.284485 1
Schistosoma mansoni hypothetical protein 0.00892678 0.00160319 0.00160319
Brugia malayi proprotein convertase 2 0.114006 0.680308 0.679795
Loa Loa (eye worm) hypothetical protein 0.073768 0.420413 0.419482
Echinococcus granulosus epidermal growth factor receptor 0.0125974 0.025312 0.0237469
Loa Loa (eye worm) proprotein convertase 2 0.0434656 0.224689 0.223444
Echinococcus granulosus neuropeptide receptor 0.0416649 0.213058 0.211795
Onchocerca volvulus 0.00892678 0.00160319 0.5
Echinococcus multilocularis epidermal growth factor receptor 0.0125974 0.025312 0.0306431
Trichomonas vaginalis conserved hypothetical protein 0.034787 0.168634 0.309772
Schistosoma mansoni subfamily S8B non-peptidase homologue (S08 family) 0.0434656 0.224689 0.224689
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.0929611 0.544381 0.701528
Trichomonas vaginalis conserved hypothetical protein 0.034787 0.168634 0.309772
Trichomonas vaginalis leucine-rich repeat protein, BspA family 0.034787 0.168634 0.309772
Trichomonas vaginalis WD repeat domain, putative 0.00892678 0.00160319 0.00294498
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0434656 0.224689 0.412742
Echinococcus multilocularis neuroendocrine convertase 2 0.114006 0.680308 0.877211
Echinococcus multilocularis G protein coupled receptor 139 0.0416649 0.213058 0.273301

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 2.05 uM Antimalarial activity against chloroquine-sensetive Plasmodium falciparum 3D7 assessed as inhibition of [3H]hypoxanthine incorporation after 72 hrs ChEMBL. 21243104
EC50 (ADMET) > 25 uM Cytotoxicity against human BJ cells after 72 hrs by Cell titer-glo assay ChEMBL. 21243104
EC50 (ADMET) > 25 uM Cytotoxicity against human HEK293 cells after 72 hrs by Cell titer-glo assay ChEMBL. 21243104
EC50 (ADMET) > 25 uM Cytotoxicity against human HepG2 cells after 72 hrs by Cell titer-glo assay ChEMBL. 21243104
EC50 (ADMET) > 25 uM Cytotoxicity against human Raji cells after 72 hrs by Cell titer-glo assay ChEMBL. 21243104

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 21243104

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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