Detailed information for compound 913367

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 383.835 | Formula: C18H18ClN7O
  • H donors: 4 H acceptors: 4 LogP: 2.3 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(cc1)Cl)NCCNc1ccc(nn1)Nc1ccncc1
  • InChi: 1S/C18H18ClN7O/c19-13-1-3-14(4-2-13)24-18(27)22-12-11-21-16-5-6-17(26-25-16)23-15-7-9-20-10-8-15/h1-10H,11-12H2,(H,21,25)(H,20,23,26)(H2,22,24,27)
  • InChiKey: OQZFWQKVVKEDGR-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
Giardia lamblia Furin precursor putative serine protease 0.0476 0.222 0.9489
Loa Loa (eye worm) subtilase 0.0093 0.0077 0.0077
Echinococcus multilocularis glutamate receptor 2 0.0103 0.0132 0.0128
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.057 0.2743 0.5195
Toxoplasma gondii subtilisin SUB10 0.0093 0.0077 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0147 0.0379 0.059
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0093 0.0077 0.0002
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0093 0.0077 0.0002
Mycobacterium tuberculosis Probable membrane-anchored mycosin MycP3 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-3) 0.0093 0.0077 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0093 0.0077 0.0002
Trichomonas vaginalis conserved hypothetical protein 0.0422 0.1918 0.3589
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.1866 1 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0093 0.0077 0.0002
Plasmodium falciparum subtilisin-like protease 2 0.0093 0.0077 0.5
Trypanosoma brucei mitotic cyclin 6 0.0136 0.0318 1
Toxoplasma gondii subtilisin SUB9 0.0093 0.0077 0.5
Echinococcus granulosus peptidase s8 s53 subtilisin kexin sedolisin 0.0093 0.0077 0.0042
Echinococcus multilocularis neuroendocrine convertase 2 0.1426 0.7534 0.9865
Toxoplasma gondii subtilisin SUB11 0.0093 0.0077 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0422 0.1918 0.3589
Echinococcus multilocularis 0.1444 0.7637 1
Loa Loa (eye worm) hypothetical protein 0.1866 1 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0093 0.0077 0.0002
Trichomonas vaginalis leucine-rich repeat protein, BspA family 0.0422 0.1918 0.3589
Echinococcus granulosus neuroendocrine convertase 2 0.1426 0.7534 0.7526
Schistosoma mansoni cyclin B 0.0136 0.0318 0.0242
Trichomonas vaginalis conserved hypothetical protein 0.0422 0.1918 0.3589
Brugia malayi Tachykinin-like peptides receptor 99D 0.0491 0.2305 0.2245
Mycobacterium tuberculosis Probable alanine and proline rich membrane-anchored mycosin MycP2 (serine protease) (subtilisin-like protease) (subtilase-like) 0.0093 0.0077 1
Echinococcus granulosus membrane bound transcription factor site 1 0.0093 0.0077 0.0042
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0147 0.0379 0.0304
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.057 0.2743 0.5195
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0106 0.0149 0.0072
Trichomonas vaginalis cyclins, putative 0.0136 0.0318 0.047
Mycobacterium leprae Possible secreted protease 0.0093 0.0077 0.5
Mycobacterium ulcerans proline rich membrane-anchored mycosin MycP5 0.0093 0.0077 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.057 0.2743 0.5195
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.057 0.2743 0.5195
Onchocerca volvulus 0.0097 0.0097 0.0794
Mycobacterium leprae PROBABLE MEMBRANE-ANCHORED MYCOSIN MYCP3 (SERINE PROTEASE) (SUBTILISIN-LIKE PROTEASE) (SUBTILASE-LIKE) (MYCOSIN-3) 0.0093 0.0077 0.5
Loa Loa (eye worm) hypothetical protein 0.0086 0.0035 0.0035
Trypanosoma cruzi cyclin, putative 0.0136 0.0318 1
Onchocerca volvulus 0.0136 0.0318 1
Toxoplasma gondii subtilisin SUB8 0.0093 0.0077 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0422 0.1918 0.3589
Giardia lamblia High cysteine membrane protein Group 2 0.0494 0.2323 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.057 0.2743 0.5195
Echinococcus multilocularis cyclin B 0.0136 0.0318 0.0372
Brugia malayi Cyclin, N-terminal domain containing protein 0.0136 0.0318 0.0242
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0093 0.0077 0.0002
Echinococcus multilocularis glutamate receptor subunit protein glur 0.012 0.0225 0.025
Mycobacterium tuberculosis Probable proline rich membrane-anchored mycosin MycP5 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-5) 0.0093 0.0077 1
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0087 0.0042 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0093 0.0077 0.0002
Echinococcus granulosus glutamate receptor 2 0.0137 0.0322 0.0288
Echinococcus granulosus Furin 1 0.057 0.2743 0.2717
Trichomonas vaginalis conserved hypothetical protein 0.0093 0.0077 0.0002
Trichomonas vaginalis cyclins, putative 0.0136 0.0318 0.047
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0093 0.0077 0.0002
Loa Loa (eye worm) hypothetical protein 0.091 0.4649 0.4649
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0093 0.0077 0.0002
Toxoplasma gondii subtilisin SUB12 0.0093 0.0077 0.5
Loa Loa (eye worm) hypothetical protein 0.0136 0.0318 0.0318
Plasmodium vivax subtilisin-like protease 1 0.0093 0.0077 0.5
Schistosoma mansoni hypothetical protein 0.0422 0.1918 0.1855
Trichomonas vaginalis conserved hypothetical protein 0.0422 0.1918 0.3589
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.057 0.2743 0.5195
Mycobacterium ulcerans membrane-anchored mycosin MycP3 0.0093 0.0077 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0093 0.0077 0.0002
Trichomonas vaginalis cyclin B, putative 0.0136 0.0318 0.047
Plasmodium falciparum subtilisin-like protease 1 0.0093 0.0077 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0093 0.0077 0.0002
Loa Loa (eye worm) hypothetical protein 0.0106 0.0149 0.0149
Trichomonas vaginalis conserved hypothetical protein 0.0422 0.1918 0.3589
Echinococcus multilocularis neuropeptide FF receptor 2 0.0491 0.2305 0.2986
Toxoplasma gondii subtilisin SUB5 0.0093 0.0077 0.5
Schistosoma mansoni hypothetical protein 0.0397 0.1778 0.1714
Brugia malayi Glutamate receptor 2 precursor 0.012 0.0225 0.0149
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0093 0.0077 0.0002
Echinococcus multilocularis epidermal growth factor receptor 0.0283 0.1138 0.1451
Brugia malayi Cyclin, N-terminal domain containing protein 0.0136 0.0318 0.0242
Brugia malayi proprotein convertase 2 0.1426 0.7534 0.7515
Loa Loa (eye worm) proprotein convertase 2 0.057 0.2743 0.2743
Leishmania major cyclin 0.0136 0.0318 1
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0087 0.0042 0.5
Echinococcus granulosus glutamate receptor subunit protein glur 0.012 0.0225 0.019
Trichomonas vaginalis conserved hypothetical protein 0.0093 0.0077 0.0002
Trichomonas vaginalis conserved hypothetical protein 0.0422 0.1918 0.3589
Echinococcus granulosus cyclin B 0.0136 0.0318 0.0284
Loa Loa (eye worm) hypothetical protein 0.0136 0.0318 0.0318
Brugia malayi celfurPC protein 0.1444 0.7637 0.7618
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0093 0.0077 0.0002
Entamoeba histolytica cyclin, putative 0.0136 0.0318 0.5
Loa Loa (eye worm) hypothetical protein 0.0086 0.0035 0.0035
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.101 0.5208 0.6805
Loa Loa (eye worm) hypothetical protein 0.0086 0.0035 0.0035
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0093 0.0077 0.0002
Loa Loa (eye worm) hypothetical protein 0.0395 0.1765 0.1765
Trichomonas vaginalis cyclins, putative 0.0136 0.0318 0.047
Trypanosoma cruzi CYC2-like cyclin, putative 0.0136 0.0318 1
Trichomonas vaginalis cyclin A, putative 0.0136 0.0318 0.047
Toxoplasma gondii subtilisin SUB2 0.0093 0.0077 0.5
Loa Loa (eye worm) TK/EGFR protein kinase 0.0283 0.1138 0.1138
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.101 0.5208 0.5191
Trichomonas vaginalis conserved hypothetical protein 0.0422 0.1918 0.3589
Echinococcus multilocularis dnaJ subfamily B 0.0397 0.1778 0.2293
Plasmodium vivax subtilisin-like protease 2, putative 0.0093 0.0077 0.5
Schistosoma mansoni subfamily S8B non-peptidase homologue (S08 family) 0.057 0.2743 0.2686
Trichomonas vaginalis cyclin B, putative 0.0136 0.0318 0.047
Echinococcus granulosus furin 0.1866 1 1
Trichomonas vaginalis cyclins, putative 0.0136 0.0318 0.047
Brugia malayi Trypsin family protein 0.0106 0.0149 0.0072
Trichomonas vaginalis conserved hypothetical protein 0.0422 0.1918 0.3589
Trichomonas vaginalis cyclin B, putative 0.0136 0.0318 0.047
Mycobacterium ulcerans membrane-anchored serine protease (mycosin), MycP4 0.0093 0.0077 1
Echinococcus multilocularis membrane bound transcription factor site 1 0.0093 0.0077 0.0056
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0106 0.0149 0.0072
Plasmodium vivax subtilisin-like serine protease, putative 0.0093 0.0077 0.5
Toxoplasma gondii subtilisin SUB6 0.0093 0.0077 0.5
Plasmodium falciparum subtilisin-like protease 3 0.0093 0.0077 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0093 0.0077 0.0002
Echinococcus granulosus glutamate receptor 2 0.0103 0.0132 0.0098
Chlamydia trachomatis glutamine binding protein 0.0087 0.0042 0.5
Trypanosoma cruzi cyclin, putative 0.0136 0.0318 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0093 0.0077 0.0002
Echinococcus multilocularis glutamate receptor 2 0.0137 0.0322 0.0378
Schistosoma mansoni tyrosine kinase 0.0283 0.1138 0.1069
Echinococcus granulosus epidermal growth factor receptor 0.0283 0.1138 0.1107
Echinococcus multilocularis Peptidase S8 S53, subtilisin kexin sedolisin 0.0093 0.0077 0.0056
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0093 0.0077 0.0002
Echinococcus multilocularis Furin 1 0.057 0.2743 0.3562
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0093 0.0077 0.0002
Trichomonas vaginalis conserved hypothetical protein 0.0422 0.1918 0.3589
Onchocerca volvulus 0.0106 0.0149 0.2992
Schistosoma mansoni furin-1 (S08 family) 0.095 0.4869 0.4829
Mycobacterium tuberculosis Probable membrane-anchored mycosin MycP4 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-4) 0.0093 0.0077 1
Trichomonas vaginalis conserved hypothetical protein 0.0422 0.1918 0.3589
Echinococcus granulosus dnaJ subfamily B 0.0397 0.1778 0.1749
Mycobacterium leprae PROBABLE PROLINE RICH MEMBRANE-ANCHORED MYCOSIN MYCP5 (SERINE PROTEASE) (SUBTILISIN-LIKE PROTEASE) (SUBTILASE-LIKE) (MYCOSIN-5) 0.0093 0.0077 0.5
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0137 0.0322 0.0378
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.101 0.5208 1
Loa Loa (eye worm) endoprotease bli-4 0.1866 1 1
Trichomonas vaginalis neuroendocrine convertase 2 precursor, putative 0.0476 0.222 0.4178
Loa Loa (eye worm) hypothetical protein 0.0491 0.2305 0.2305
Brugia malayi Glutamate receptor 1 precursor 0.012 0.0225 0.0149
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0093 0.0077 0.0002
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0093 0.0077 0.0002
Echinococcus multilocularis nmda type glutamate receptor 0.0121 0.0232 0.0258
Brugia malayi neuroendocrine convertase 1 precursor 0.1767 0.9443 0.9438
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.0136 0.0318 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0093 0.0077 0.0002
Loa Loa (eye worm) glutamate receptor 1 0.012 0.0225 0.0225
Echinococcus multilocularis glutamate receptor 2 0.012 0.0225 0.025
Toxoplasma gondii subtilisin SUB7 0.0093 0.0077 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0093 0.0077 0.0002
Trichomonas vaginalis cyclin B, putative 0.0136 0.0318 0.047
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0087 0.0042 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0093 0.0077 0.0002
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0093 0.0077 0.0002
Echinococcus granulosus neuropeptide FF receptor 2 0.0491 0.2305 0.2278
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0093 0.0077 0.0002
Toxoplasma gondii subtilisin SUB4 0.0093 0.0077 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0093 0.0077 0.0002
Echinococcus granulosus nmda type glutamate receptor 0.0121 0.0232 0.0197
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0121 0.0232 0.0258
Loa Loa (eye worm) hypothetical protein 0.0093 0.0077 0.0077
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.101 0.5208 1
Trichomonas vaginalis proprotein convertase subtilisin/kexin type, putative 0.0476 0.222 0.4178
Trichomonas vaginalis hypothetical protein 0.0422 0.1918 0.3589
Brugia malayi Furin-like cysteine rich region family protein 0.0283 0.1138 0.1069
Toxoplasma gondii subtilisin SUB1 0.0093 0.0077 0.5
Trypanosoma cruzi cyclin 6, putative 0.0136 0.0318 1
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0137 0.0322 0.0288
Loa Loa (eye worm) hypothetical protein 0.0106 0.0149 0.0149

Activities

Activity type Activity value Assay description Source Reference
(functional) > 11.515 ug/ml In vitro cytotoxicity evaluation on human fibroblasts measured by fluorescence after 72h WHO/TDR. No reference
% motility reduction (functional) = 0 % Motility reduction assay in Schistosoma mansoni Egyptian sambon adult worms WHO/TDR. No reference
% motility reduction (functional) = 0 % Motility reduction assay in vitro against Brugia malayi microfilariae at 10 uM WHO/TDR. No reference
% motility reduction (functional) = 100 % Motility reduction assay in Onchocerca ochengi microfilariae WHO/TDR. No reference
IC50 (functional) > 11.515 ug/ml In vitro activity against Plasmodium falciparum measured by colorimetry after 72h WHO/TDR. No reference
IC50 (functional) > 11.515 ug/ml In vitro activity against Trypanosoma cruzi in human lung fibroblast measured by colorimetry after 7 days WHO/TDR. No reference
IC50 (functional) > 11.515 ug/ml In vitro activity against Trypanosoma brucei measured by florescence after 24h WHO/TDR. No reference
IC50 (functional) > 11.515 ug/ml In vitro activity against Leishmania infantum in mouse macrophages measured by cell viability after 5 days WHO/TDR. No reference
IC50 (functional) > 11.515 ug/ml WHO-TDR: Leishmaniasis ChEMBL. No reference
IC50 > 11.515 ug/ml WHO-TDR: Cytotoxicity ChEMBL. No reference
IC50 (functional) > 11.515 ug/ml WHO-TDR: Chagas disease ChEMBL. No reference
IC50 (functional) > 11.515 ug/ml WHO-TDR: Human African Trypanosomiasis (HAT) ChEMBL. No reference
IC50 (functional) > 11.515 ug/ml WHO-TDR: Malaria ChEMBL. No reference
Inhibition (functional) = 0 % WHO-TDR: Schistosomiasis ChEMBL. No reference
Inhibition (functional) = 0 % WHO-TDR: Lymphatic Filariasis ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma cruzi ChEMBL23
Trypanosoma brucei gambiense
Plasmodium falciparum
Homo sapiens ChEMBL23
Leishmania infantum 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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