Detailed information for compound 52518

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 330.729 | Formula: C14H11ClN6O2
  • H donors: 2 H acceptors: 5 LogP: 2.17 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)c1cc(Cl)cc(n1)C(=O)Nc1nn[nH]n1
  • InChi: 1S/C14H11ClN6O2/c1-23-10-4-2-3-8(5-10)11-6-9(15)7-12(16-11)13(22)17-14-18-20-21-19-14/h2-7H,1H3,(H2,17,18,19,20,21,22)
  • InChiKey: PKZNXYVACSJQOB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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 proprotein convertase subtilisin:kexin type 5 0.0098 0.1066 0.1188
Echinococcus granulosus apoptotic protease activating factor 1 0.006 0.0391 0.0436
Loa Loa (eye worm) hypothetical protein 0.0063 0.0449 0.0449
Echinococcus multilocularis cathepsin b 0.0445 0.7252 0.8081
Loa Loa (eye worm) hypothetical protein 0.0141 0.1831 0.1831
Schistosoma mansoni inhibitor of apoptosis (iap) domain family member 0.0132 0.1669 0.2301
Onchocerca volvulus Deterin homolog 0.0132 0.1669 0.9114
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0141 0.1831 0.2525
Brugia malayi calpain family protein 1 0.0063 0.0449 0.0449
Echinococcus granulosus furin 0.0156 0.2101 0.2342
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0541 0.8974 1
Echinococcus granulosus calpain A 0.0066 0.0501 0.0558
Giardia lamblia Cathepsin B precursor 0.015 0.1986 1
Brugia malayi neuroendocrine convertase 1 precursor 0.0101 0.1121 0.1121
Brugia malayi PAN domain containing protein 0.0039 0.0007 0.0007
Loa Loa (eye worm) PAN domain-containing protein 0.0039 0.0007 0.0007
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0043 0.0085 0.0058
Brugia malayi cathepsin B-like cysteine proteinase 0.0445 0.7252 0.7252
Echinococcus multilocularis neuroendocrine convertase 2 0.0101 0.1121 0.1249
Echinococcus granulosus tm gpcr rhodopsin 0.0541 0.8974 1
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0445 0.7252 1
Mycobacterium ulcerans hypothetical protein 0.0038 0 0.5
Toxoplasma gondii PAN domain-containing protein 0.036 0.5744 1
Onchocerca volvulus Cell death protein 3 homolog 0.006 0.0391 0.2135
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0445 0.7252 1
Onchocerca volvulus 0.0039 0.0007 0.004
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0043 0.0085 0.0058
Loa Loa (eye worm) hypothetical protein 0.006 0.0391 0.0391
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.015 0.1986 0.2738
Loa Loa (eye worm) PAN domain-containing protein 0.0039 0.0007 0.0007
Brugia malayi PAN domain containing protein 0.0039 0.0007 0.0007
Loa Loa (eye worm) hypothetical protein 0.0132 0.1669 0.1669
Echinococcus granulosus cyclin B 0.0042 0.0074 0.0083
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0043 0.0085 0.0058
Onchocerca volvulus 0.0039 0.0007 0.004
Onchocerca volvulus 0.0132 0.1669 0.9114
Leishmania major hypothetical protein, conserved 0.0083 0.0793 0.3761
Brugia malayi endoprotease bli-4 precursor 0.0156 0.2101 0.2101
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0063 0.0449 0.062
Brugia malayi PAN domain containing protein 0.0039 0.0007 0.0007
Brugia malayi Subtilase family protein 0.027 0.4132 0.4132
Loa Loa (eye worm) hypothetical protein 0.0445 0.7252 0.7252
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.015 0.1986 1
Onchocerca volvulus 0.0039 0.0007 0.004
Loa Loa (eye worm) subtilase 0.027 0.4132 0.4132
Loa Loa (eye worm) hypothetical protein 0.0039 0.0007 0.0007
Echinococcus granulosus baculoviral IAP repeat containing protein 0.0132 0.1669 0.186
Loa Loa (eye worm) hypothetical protein 0.0156 0.2101 0.2101
Loa Loa (eye worm) hypothetical protein 0.0132 0.1669 0.1669
Onchocerca volvulus 0.0083 0.0793 0.4332
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0098 0.1066 0.5189
Loa Loa (eye worm) endoprotease bli-4 0.0156 0.2101 0.2101
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0156 0.2101 0.2898
Echinococcus granulosus inhibitor of apoptosis protein 0.0132 0.1669 0.186
Loa Loa (eye worm) hypothetical protein 0.0039 0.0007 0.0007
Plasmodium falciparum cysteine repeat modular protein 1 0.0083 0.0793 0.5
Loa Loa (eye worm) hypothetical protein 0.0141 0.1831 0.1831
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.0599 1 1
Loa Loa (eye worm) PAN domain-containing protein 0.0039 0.0007 0.0007
Onchocerca volvulus 0.0103 0.1148 0.6268
Brugia malayi PAN domain containing protein 0.0039 0.0007 0.0007
Loa Loa (eye worm) PAN domain-containing protein 0.0039 0.0007 0.0007
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0445 0.7252 1
Schistosoma mansoni cyclin B 0.0042 0.0074 0.0102
Onchocerca volvulus 0.0039 0.0007 0.004
Echinococcus multilocularis Peptidase S8 S53, subtilisin kexin sedolisin 0.0105 0.119 0.1326
Echinococcus granulosus neuroendocrine convertase 2 0.0101 0.1121 0.1249
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0098 0.1066 0.5189
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.0098 0.1066 0.1188
Loa Loa (eye worm) hypothetical protein 0.0042 0.0074 0.0074
Loa Loa (eye worm) hypothetical protein 0.004 0.0022 0.0022
Brugia malayi PAN domain containing protein 0.0039 0.0007 0.0007
Loa Loa (eye worm) hypothetical protein 0.0042 0.0074 0.0074
Echinococcus multilocularis tissue type plasminogen activator 0.0083 0.0793 0.0884
Trypanosoma cruzi hypothetical protein, conserved 0.0083 0.0793 0.1002
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.015 0.1986 1
Brugia malayi Cyclin, N-terminal domain containing protein 0.0042 0.0074 0.0074
Onchocerca volvulus 0.006 0.0391 0.2135
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0066 0.0501 0.0558
Loa Loa (eye worm) cathepsin B 0.015 0.1986 0.1986
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0043 0.0085 0.0058
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0043 0.0085 0.0058
Schistosoma mansoni hypothetical protein 0.0083 0.0793 0.1094
Schistosoma mansoni hypothetical protein 0.006 0.0391 0.0539
Schistosoma mansoni inhibitor of apoptosis protein 0.0132 0.1669 0.2301
Brugia malayi Trypsin family protein 0.0141 0.1831 0.1831
Brugia malayi PAN domain containing protein 0.0039 0.0007 0.0007
Loa Loa (eye worm) calpain family protein 1 0.0063 0.0449 0.0449
Onchocerca volvulus 0.0039 0.0007 0.004
Giardia lamblia High cysteine membrane protein Group 2 0.0055 0.0297 0.1168
Echinococcus granulosus tissue type plasminogen activator 0.0083 0.0793 0.0884
Onchocerca volvulus 0.0042 0.0074 0.0405
Onchocerca volvulus 0.0039 0.0007 0.004
Brugia malayi Protein kinase domain containing protein 0.0083 0.0793 0.0793
Toxoplasma gondii kringle domain-containing protein 0.0083 0.0793 0.137
Echinococcus multilocularis 0.0127 0.1591 0.1773
Onchocerca volvulus 0.0039 0.0007 0.004
Trypanosoma brucei cysteine peptidase C (CPC) 0.015 0.1986 1
Loa Loa (eye worm) calpain family protein 1 0.0047 0.015 0.015
Toxoplasma gondii PAN domain-containing protein 0.036 0.5744 1
Onchocerca volvulus 0.0039 0.0007 0.004
Echinococcus multilocularis Furin 1 0.0043 0.0085 0.0095
Echinococcus multilocularis baculoviral IAP repeat containing protein 0.0132 0.1669 0.186
Onchocerca volvulus 0.0039 0.0007 0.004
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0132 0.1669 0.1669
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0445 0.7252 1
Echinococcus multilocularis apoptotic protease activating factor 1 0.006 0.0391 0.0436
Echinococcus multilocularis caspase 2 0.006 0.0391 0.0436
Schistosoma mansoni tripeptidyl-peptidase II (S08 family) 0.027 0.4132 0.5698
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0132 0.1669 0.1669
Brugia malayi celfurPC protein 0.0127 0.1591 0.1591
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0083 0.0793 0.5
Toxoplasma gondii subtilisin SUB12 0.0053 0.0265 0.045
Onchocerca volvulus 0.0039 0.0007 0.004
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0066 0.0501 0.069
Giardia lamblia Cathepsin B precursor 0.015 0.1986 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0007 0.0007
Onchocerca volvulus 0.0039 0.0007 0.004
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0141 0.1831 0.2525
Brugia malayi Kringle domain containing protein 0.0083 0.0793 0.0793
Loa Loa (eye worm) hypothetical protein 0.0039 0.0007 0.0007
Schistosoma mansoni caspase-7 (C14 family) 0.006 0.0391 0.0539
Brugia malayi PAN domain containing protein 0.0039 0.0007 0.0007
Loa Loa (eye worm) hypothetical protein 0.0058 0.0352 0.0352
Schistosoma mansoni furin-1 (S08 family) 0.0073 0.061 0.0841
Echinococcus granulosus Furin 1 0.0043 0.0085 0.0095
Loa Loa (eye worm) hypothetical protein 0.0039 0.0007 0.0007
Loa Loa (eye worm) hypothetical protein 0.0056 0.0321 0.0321
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0445 0.7252 1
Onchocerca volvulus 0.004 0.0022 0.012
Loa Loa (eye worm) proprotein convertase 2 0.0043 0.0085 0.0085
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.015 0.1986 0.2663
Brugia malayi PAN domain containing protein 0.0039 0.0007 0.0007
Loa Loa (eye worm) PAN domain-containing protein 0.0039 0.0007 0.0007
Loa Loa (eye worm) TK/ROR protein kinase 0.0083 0.0793 0.0793
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0066 0.0501 0.0558
Echinococcus multilocularis inhibitor of apoptosis protein 0.0132 0.1669 0.186
Onchocerca volvulus 0.0141 0.1831 1
Echinococcus multilocularis calpain family protein 1, d 0.0047 0.015 0.0168
Brugia malayi PAN domain containing protein 0.0039 0.0007 0.0007
Entamoeba histolytica cyclin, putative 0.0042 0.0074 0.5
Loa Loa (eye worm) hypothetical protein 0.0039 0.0007 0.0007
Echinococcus multilocularis calpain A 0.0066 0.0501 0.0558
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0043 0.0085 0.0058
Brugia malayi hypothetical protein 0.006 0.0391 0.0391
Schistosoma mansoni hypothetical protein 0.0132 0.1669 0.2301
Echinococcus granulosus cathepsin b 0.0445 0.7252 0.8081
Brugia malayi Cyclin, N-terminal domain containing protein 0.0042 0.0074 0.0074
Echinococcus multilocularis cyclin B 0.0042 0.0074 0.0083
Brugia malayi Cell death protein 3 precursor 0.006 0.0391 0.0391
Toxoplasma gondii cathepsin B 0.015 0.1986 0.3448
Echinococcus granulosus cathepsin b 0.0445 0.7252 0.8081
Loa Loa (eye worm) hypothetical protein 0.006 0.0391 0.0391
Giardia lamblia Cathepsin B precursor 0.015 0.1986 1
Schistosoma mansoni subfamily S8B non-peptidase homologue (S08 family) 0.0043 0.0085 0.0118
Brugia malayi proprotein convertase 2 0.0101 0.1121 0.1121
Echinococcus granulosus caspase 2 0.006 0.0391 0.0436
Echinococcus multilocularis cathepsin b 0.0445 0.7252 0.8081
Brugia malayi calpain family protein 1 0.0063 0.0449 0.0449
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0066 0.0501 0.069
Brugia malayi PAN domain containing protein 0.0039 0.0007 0.0007
Loa Loa (eye worm) hypothetical protein 0.0047 0.015 0.015
Echinococcus granulosus peptidase s8 s53 subtilisin kexin sedolisin 0.0105 0.119 0.1326
Loa Loa (eye worm) hypothetical protein 0.0039 0.0007 0.0007
Loa Loa (eye worm) hypothetical protein 0.0083 0.0793 0.0793

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) ND 0 % Antiallergic activity against passive cutaneous anaphylaxis (PCA) in male Sprague-Dawley rats (10 mg/kg oral administration) ChEMBL. 6137568
Inhibition (functional) = 32 % Antiallergic activity against passive cutaneous anaphylaxis(PCA) in male Sprague-Dawley rats after 0.3 mg/kg oral administration ChEMBL. 6137568
Inhibition (functional) = 51 % Antiallergic activity against passive cutaneous anaphylaxis(PCA) in male Sprague-Dawley rats after 1.0 mg/kg oral administration ChEMBL. 6137568
Inhibition (functional) = 95 % Antiallergic activity against passive cutaneous anaphylaxis(PCA) in male Sprague-Dawley rats after 3.0 mg/kg oral administration ChEMBL. 6137568

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.