Detailed information for compound 999846

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 480.602 | Formula: C33H28N4
  • H donors: 2 H acceptors: 1 LogP: 6.82 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: c1ccc(cc1)c1ccc(cc1)Cn1cncc1CNc1ccc(c(c1)c1ccccc1)c1ccc[nH]1
  • InChi: 1S/C33H28N4/c1-3-8-26(9-4-1)27-15-13-25(14-16-27)23-37-24-34-21-30(37)22-36-29-17-18-31(33-12-7-19-35-33)32(20-29)28-10-5-2-6-11-28/h1-21,24,35-36H,22-23H2
  • InChiKey: PSTDEPRPVKJADX-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
Schistosoma mansoni hypothetical protein 0.00613097 0.0444789 0.301497
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.00316902 0.0056305 0.0754142
Loa Loa (eye worm) hypothetical protein 0.005625 0.0378427 0.0323946
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.00843218 0.0746611 0.0841182
Loa Loa (eye worm) hypothetical protein 0.00839016 0.0741101 0.0688673
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.00316902 0.0056305 0.0754142
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.00756967 0.0633486 1
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.00296009 0.00289024 0.5
Trypanosoma cruzi prolyl endopeptidase 0.00886332 0.0803159 1
Loa Loa (eye worm) hypothetical protein 0.00918539 0.0845401 0.0793564
Loa Loa (eye worm) hypothetical protein 0.0211341 0.241257 0.236961
Schistosoma mansoni hypothetical protein 0.005625 0.0378427 0.256514
Onchocerca volvulus CoRest homolog 0.021803 0.25003 1
Echinococcus multilocularis EGFP:Bcl2 fusion protein 0.0570429 0.71223 0.861036
Schistosoma mansoni Lysine-specific histone demethylase 1 0.00839016 0.0741101 0.50235
Brugia malayi neuroendocrine convertase 1 precursor 0.00872457 0.0784961 0.0422524
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0657376 0.826269 1
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.00843218 0.0746611 0.0841182
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0657376 0.826269 1
Brugia malayi SWIRM domain containing protein 0.00918539 0.0845401 0.048534
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.00296009 0.00289024 0.5
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0139877 0.147527 1
Echinococcus multilocularis 0.011248 0.111593 0.129122
Schistosoma mansoni subfamily S8B non-peptidase homologue (S08 family) 0.00316902 0.0056305 0.038166
Schistosoma mansoni hypothetical protein 0.00613097 0.0444789 0.301497
Echinococcus granulosus lysine specific histone demethylase 1A 0.00839016 0.0741101 0.0834467
Schistosoma mansoni hypothetical protein 0.00613097 0.0444789 0.301497
Brugia malayi Calcitonin receptor-like protein seb-1 0.0193769 0.21821 0.187461
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.00843218 0.0746611 1
Trypanosoma brucei prolyl endopeptidase 0.00886332 0.0803159 1
Brugia malayi celfurPC protein 0.011248 0.111593 0.076651
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.00316902 0.0056305 0.0754142
Echinococcus multilocularis neuroendocrine convertase 2 0.00872457 0.0784961 0.0887914
Echinococcus granulosus EGFP:Bcl2 fusion protein 0.0570429 0.71223 0.861036
Brugia malayi prolyl oligopeptidase family protein 0.00886332 0.0803159 0.0441437
Loa Loa (eye worm) hypothetical protein 0.0132459 0.137797 0.132915
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.00613097 0.0444789 0.0473393
Onchocerca volvulus 0.00918539 0.0845401 0.0248901
Loa Loa (eye worm) hypothetical protein 0.00555556 0.0369319 0.0314786
Echinococcus multilocularis GPCR, family 2 0.00613097 0.0444789 0.0473393
Schistosoma mansoni apoptosis regulator bax 0.005625 0.0378427 0.256514
Echinococcus multilocularis lysine specific histone demethylase 1A 0.00839016 0.0741101 0.0834467
Loa Loa (eye worm) latrophilin receptor protein 2 0.00613097 0.0444789 0.0390684
Schistosoma mansoni furin-1 (S08 family) 0.00598485 0.0425624 0.288506
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0193769 0.21821 0.213783
Loa Loa (eye worm) hypothetical protein 0.00839016 0.0741101 0.0688673
Loa Loa (eye worm) apoptosis regulator protein 0.005625 0.0378427 0.0323946
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.00613097 0.0444789 0.00689724
Brugia malayi Latrophilin receptor protein 2 0.00613097 0.0444789 0.00689724
Loa Loa (eye worm) hypothetical protein 0.00886332 0.0803159 0.0751083
Echinococcus granulosus furin 0.0139877 0.147527 0.17291
Brugia malayi proprotein convertase 2 0.00872457 0.0784961 0.0422524
Loa Loa (eye worm) endoprotease bli-4 0.0139877 0.147527 0.1427
Echinococcus granulosus prolyl endopeptidase 0.00886332 0.0803159 0.0910089
Loa Loa (eye worm) hypothetical protein 0.0789836 1 1
Brugia malayi endoprotease bli-4 precursor 0.0139877 0.147527 0.113998
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.00886332 0.0803159 0.544416
Echinococcus multilocularis Bcl 2 ous antagonist:killer 0.005625 0.0378427 0.0392526
Echinococcus granulosus neuroendocrine convertase 2 0.00872457 0.0784961 0.0887914
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0789836 1 1
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.00886332 0.0803159 1
Loa Loa (eye worm) hypothetical protein 0.0139877 0.147527 0.1427
Echinococcus granulosus GPCR family 2 0.00613097 0.0444789 0.0473393
Schistosoma mansoni hypothetical protein 0.0132459 0.137797 0.93405
Loa Loa (eye worm) hypothetical protein 0.021803 0.25003 0.245784
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.00886332 0.0803159 0.544416
Brugia malayi Myb-like DNA-binding domain containing protein 0.0211341 0.241257 0.211415
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.00316902 0.0056305 0.0754142
Toxoplasma gondii prolyl endopeptidase 0.00886332 0.0803159 0.5
Schistosoma mansoni hypothetical protein 0.00613097 0.0444789 0.301497
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.00843218 0.0746611 1
Schistosoma mansoni hypothetical protein 0.005625 0.0378427 0.256514
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.00613097 0.0444789 0.0473393
Echinococcus granulosus Bcl 2 ous antagonist:killer 0.005625 0.0378427 0.0392526
Schistosoma mansoni bcl-2 homologous antagonist/killer (bak) 0.005625 0.0378427 0.256514
Loa Loa (eye worm) hypothetical protein 0.00613097 0.0444789 0.0390684
Giardia lamblia High cysteine membrane protein Group 2 0.00526316 0.0330969 1
Echinococcus multilocularis prolyl endopeptidase 0.00886332 0.0803159 0.0910089
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.00316902 0.0056305 0.0754142
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.00316902 0.0056305 0.0754142
Schistosoma mansoni hypothetical protein 0.005625 0.0378427 0.256514
Brugia malayi latrophilin 2 splice variant baaae 0.0132459 0.137797 0.103886

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 100 nM Antitrypanosomal activity against Trypanosoma cruzi Tulahuen amastigotes in mouse 3T3 cells by beta-galactosidase reporter gene assay ChEMBL. 19463001
EC50 (ADMET) > 10000 nM Toxicity against mouse 3T3 cells by resazurin assay ChEMBL. 19463001

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma cruzi ChEMBL23 19463001
Mus musculus ChEMBL23 19463001

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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