Detailed information for compound 1074835

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 265.739 | Formula: C13H16ClN3O
  • H donors: 1 H acceptors: 1 LogP: 2.4 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cccc(c1)CCN1C(=N)NC(=O)C1(C)C
  • InChi: 1S/C13H16ClN3O/c1-13(2)11(18)16-12(15)17(13)7-6-9-4-3-5-10(14)8-9/h3-5,8H,6-7H2,1-2H3,(H2,15,16,18)
  • InChiKey: YCFQCMDFSJIEPW-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
Trichomonas vaginalis AGC family protein kinase 0.0138 0.4305 0.4074
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.0045 0.0652 0.0903
Brugia malayi PHD-finger family protein 0.003 0.006 0.0027
Loa Loa (eye worm) jmjC domain-containing protein 0.0061 0.1286 0.1839
Echinococcus multilocularis Ribosomal protein S6 kinase beta 2 0.0045 0.0652 0.1046
Loa Loa (eye worm) hypothetical protein 0.0038 0.039 0.0515
Brugia malayi Hr1 repeat family protein 0.0045 0.0652 0.0903
Onchocerca volvulus Alhambra homolog 0.003 0.006 0.0023
Trichomonas vaginalis CAMK family protein kinase 0.0048 0.0792 0.0418
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0097 0.2676 1
Loa Loa (eye worm) AGC/PKN protein kinase 0.0045 0.0652 0.0903
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.2676 0.2378
Entamoeba histolytica protein kinase, putative 0.0138 0.4305 0.3908
Trichomonas vaginalis serine/threonine-protein kinase sgk, putative 0.0043 0.0603 0.0221
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0139 0.4333 0.6343
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0203 0.6807 1
Brugia malayi beta-lactamase family protein 0.0038 0.039 0.0515
Plasmodium vivax hypothetical protein, conserved 0.003 0.006 0.0081
Loa Loa (eye worm) PHD-finger family protein 0.003 0.006 0.0027
Echinococcus granulosus nervana 2 0.0085 0.223 0.3792
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.0086 0.2279 0.3876
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0139 0.4333 0.7349
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.2676 0.2378
Echinococcus multilocularis muscleblind protein 1 0.0151 0.4806 0.816
Echinococcus multilocularis jumonji domain containing protein 0.0041 0.0511 0.0803
Schistosoma mansoni hypothetical protein 0.0179 0.5881 1
Brugia malayi jmjC domain containing protein 0.0097 0.2679 0.3898
Entamoeba histolytica PH domain containing protein kinase, putative 0.0095 0.2612 0.2096
Toxoplasma gondii AGC kinase 0.013 0.3973 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0038 0.039 0.0515
Loa Loa (eye worm) TAR-binding protein 0.0062 0.1313 0.1879
Loa Loa (eye worm) jmjC domain-containing protein 0.0036 0.0302 0.0385
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.2676 0.2378
Echinococcus granulosus protein kinase c epsilon type 0.0045 0.0652 0.1109
Loa Loa (eye worm) hypothetical protein 0.0151 0.4806 0.7043
Echinococcus granulosus serine threonine protein kinase nrc 0.0086 0.2279 0.3876
Brugia malayi jmjC domain containing protein 0.0036 0.0302 0.0385
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0139 0.4333 0.7349
Plasmodium vivax rac-beta serine/threonine protein kinase, putative 0.0086 0.2279 1
Brugia malayi serine/threonine-protein kinase plk-2 0.0097 0.2676 0.3893
Echinococcus multilocularis geminin 0.0179 0.5881 1
Echinococcus granulosus protein kinase c iota type 0.0045 0.0652 0.1109
Onchocerca volvulus 0.0231 0.7898 1
Brugia malayi p70 ribosomal S6 kinase beta 0.013 0.3973 0.5811
Schistosoma mansoni serine/threonine-protein kinase 0.0095 0.2612 0.4401
Loa Loa (eye worm) hypothetical protein 0.0038 0.039 0.0515
Echinococcus granulosus nervana 2 0.0085 0.223 0.3792
Loa Loa (eye worm) hypothetical protein 0.003 0.006 0.0027
Echinococcus granulosus serine/threonine protein kinase 0.0095 0.2612 0.4441
Brugia malayi Protein kinase domain containing protein 0.0045 0.0652 0.0903
Plasmodium vivax hypothetical protein, conserved 0.0038 0.039 0.1558
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.039 0.0597
Schistosoma mansoni tar DNA-binding protein 0.0062 0.1313 0.2177
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0139 0.4327 1
Trichomonas vaginalis AGC family protein kinase 0.0045 0.0652 0.0273
Trypanosoma cruzi polo-like protein kinase, putative 0.0097 0.2676 1
Schistosoma mansoni atypical protein kinase C 0.0045 0.0652 0.1046
Schistosoma mansoni kinase 0.005 0.0842 0.137
Onchocerca volvulus 0.0038 0.039 0.0444
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0139 0.4333 0.7368
Loa Loa (eye worm) hypothetical protein 0.0045 0.0652 0.0903
Echinococcus granulosus ribosomal protein s6 kinase beta 1 0.0045 0.0652 0.1109
Schistosoma mansoni jumonji domain containing protein 0.0077 0.1904 0.3189
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0085 0.223 0.3792
Echinococcus granulosus Protein kinase C brain isozyme 0.0045 0.0652 0.1109
Echinococcus granulosus Ribosomal protein S6 kinase beta 2 0.0045 0.0652 0.1109
Brugia malayi protein kinase C II. 0.0045 0.0652 0.0903
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0139 0.4333 0.7349
Brugia malayi Protein kinase domain containing protein 0.0138 0.4305 0.6303
Schistosoma mansoni serine/threonine protein kinase 0.0045 0.0652 0.1046
Giardia lamblia Kinase, AGC PKA 0.0086 0.2279 0.2233
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.0086 0.2279 0.3832
Schistosoma mansoni serine/threonine kinase 0.0045 0.0652 0.1046
Schistosoma mansoni tar DNA-binding protein 0.0062 0.1313 0.2177
Brugia malayi beta-lactamase family protein 0.0038 0.039 0.0515
Trypanosoma brucei polo-like protein kinase 0.0097 0.2676 0.5837
Trichomonas vaginalis AGC family protein kinase 0.0045 0.0652 0.0273
Schistosoma mansoni tar DNA-binding protein 0.0062 0.1313 0.2177
Echinococcus multilocularis muscleblind protein 0.0151 0.4806 0.816
Loa Loa (eye worm) hypothetical protein 0.0038 0.039 0.0515
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0097 0.2676 0.3893
Entamoeba histolytica PH domain containing protein kinase, putative 0.0095 0.2612 0.2096
Brugia malayi Muscleblind-like protein 0.0151 0.4806 0.7043
Schistosoma mansoni serine/threonine protein kinase 0.0045 0.0652 0.1046
Brugia malayi RNA binding protein 0.0062 0.1313 0.1879
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0045 0.0652 0.0903
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0139 0.4333 0.7349
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0243 0.8373 1
Echinococcus granulosus tar DNA binding protein 0.0062 0.1313 0.2232
Toxoplasma gondii PHD-finger domain-containing protein 0.003 0.006 0.0046
Echinococcus multilocularis serine:threonine protein kinase N2 0.0045 0.0652 0.1046
Trichomonas vaginalis AGC family protein kinase 0.0138 0.4305 0.4074
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0139 0.4333 0.7349
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.1313 0.1879
Brugia malayi Protein kinase domain containing protein 0.0045 0.0652 0.0903
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.013 0.3973 0.5811
Echinococcus multilocularis nervana 2 0.0085 0.223 0.3747
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0139 0.4333 0.6343
Echinococcus granulosus lysine specific demethylase 5A 0.0036 0.0302 0.0514
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0097 0.2679 0.4555
Loa Loa (eye worm) hypothetical protein 0.0038 0.039 0.0515
Echinococcus granulosus muscleblind protein 0.0151 0.4806 0.8173
Schistosoma mansoni serine/threonine protein kinase 0.0045 0.0652 0.1046
Echinococcus granulosus protein kinase C gamma type 0.0045 0.0652 0.1109
Loa Loa (eye worm) hypothetical protein 0.0038 0.039 0.0515
Echinococcus multilocularis PHD finger protein rhinoceros 0.003 0.006 0.0031
Trichomonas vaginalis AGC family protein kinase 0.0053 0.0985 0.0619
Echinococcus multilocularis lysine specific demethylase 5A 0.0036 0.0302 0.0446
Echinococcus multilocularis tar DNA binding protein 0.0062 0.1313 0.2177
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0139 0.4327 1
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0095 0.2612 0.972
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0097 0.2676 0.4511
Echinococcus granulosus serine:threonine protein kinase N2 0.0045 0.0652 0.1109
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0097 0.2676 0.455
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0086 0.2279 0.8265
Trypanosoma brucei rac serine-threonine kinase, putative 0.0138 0.4305 1
Toxoplasma gondii PHD-finger domain-containing protein 0.003 0.006 0.0046
Schistosoma mansoni tar DNA-binding protein 0.0062 0.1313 0.2177
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0097 0.2679 0.4516
Brugia malayi beta-lactamase 0.0038 0.039 0.0515
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.2676 0.2378
Echinococcus granulosus beta LACTamase domain containing family member 0.0038 0.039 0.0664
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0038 0.039 0.0515
Trichomonas vaginalis AGC family protein kinase 0.0138 0.4305 0.4074
Onchocerca volvulus 0.0038 0.039 0.0444
Plasmodium falciparum RAC-beta serine/threonine protein kinase 0.0086 0.2279 1
Echinococcus multilocularis nervana 2 0.0085 0.223 0.3747
Echinococcus multilocularis serine:threonine protein kinase 38 0.0045 0.0652 0.1046
Echinococcus multilocularis beta LACTamase domain containing family member 0.0038 0.039 0.0597
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.0045 0.0652 0.0903
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.1313 0.1879
Loa Loa (eye worm) RNA binding protein 0.0062 0.1313 0.1879
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.2676 0.2378
Schistosoma mansoni serine/threonine protein kinase 0.0045 0.0652 0.1046
Echinococcus granulosus peregrin 0.003 0.006 0.0102
Brugia malayi Pre-SET motif family protein 0.0203 0.6807 1
Trichomonas vaginalis AGC family protein kinase 0.0138 0.4305 0.4074
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0045 0.0652 0.0903
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0139 0.4333 0.7368
Entamoeba histolytica protein kinase, putative 0.013 0.3973 0.3552
Trichomonas vaginalis CAMK family protein kinase 0.0048 0.0792 0.0418
Loa Loa (eye worm) hypothetical protein 0.0051 0.0882 0.1242
Entamoeba histolytica protein kinase, putative 0.0138 0.4305 0.3908
Onchocerca volvulus Serine\/threonine kinase homolog 0.0097 0.2676 0.3353
Entamoeba histolytica protein kinase 2, putative 0.0086 0.2279 0.174
Trypanosoma cruzi polo-like protein kinase, putative 0.0097 0.2676 1
Schistosoma mansoni serine/threonine-protein kinase 0.0095 0.2612 0.4401
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.2676 0.2378
Echinococcus multilocularis serine threonine protein kinase 0.0045 0.0652 0.1046
Trypanosoma cruzi Protein kinase B 0.0095 0.2612 0.972
Schistosoma mansoni jumonji/arid domain-containing protein 0.0036 0.0302 0.0446
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.0045 0.0652 0.1046
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.0045 0.0652 0.1109
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.003 0.006 0.0031
Echinococcus granulosus geminin 0.0179 0.5881 1
Schistosoma mansoni serine/threonine protein kinase 0.0045 0.0652 0.1046
Schistosoma mansoni hypothetical protein 0.0179 0.5881 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.039 0.0515
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.039 0.0597
Toxoplasma gondii ABC1 family protein 0.0038 0.039 0.0887
Echinococcus multilocularis rac serine:threonine kinase 0.0095 0.2612 0.4401
Echinococcus multilocularis Glutaredoxin protein 5 0.0085 0.223 0.3747
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0085 0.223 0.3747
Echinococcus multilocularis serine:threonine protein kinase N2 0.0045 0.0652 0.1046
Echinococcus multilocularis peregrin 0.003 0.006 0.0031
Onchocerca volvulus 0.0038 0.039 0.0444
Entamoeba histolytica serine/threonine protein kinase, putative 0.0097 0.2676 0.2164
Schistosoma mansoni serine/threonine protein kinase 0.0045 0.0652 0.1046
Echinococcus multilocularis protein kinase c iota type 0.0045 0.0652 0.1046
Echinococcus granulosus NDR protein kinase 0.0045 0.0652 0.1109
Echinococcus granulosus jumonji domain containing protein 0.0041 0.0511 0.0868
Echinococcus granulosus Glutaredoxin protein 5 0.0085 0.223 0.3792
Trichomonas vaginalis AGC family protein kinase 0.0138 0.4305 0.4074
Trichomonas vaginalis AGC family protein kinase 0.0138 0.4305 0.4074
Giardia lamblia Kinase, PLK 0.0097 0.2676 0.2631
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0045 0.0652 0.1046
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.2676 0.2378
Loa Loa (eye worm) beta-lactamase 0.0038 0.039 0.0515
Trichomonas vaginalis AGC family protein kinase 0.0045 0.0652 0.0273
Echinococcus multilocularis protein kinase c epsilon type 0.0045 0.0652 0.1046
Schistosoma mansoni serine/threonine protein kinase 0.0097 0.2676 0.4511
Echinococcus multilocularis ribosomal protein s6 kinase beta 1 0.0045 0.0652 0.1046
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0042 0.0071
Trichomonas vaginalis AGC family protein kinase 0.0138 0.4305 0.4074
Schistosoma mansoni hypothetical protein 0.003 0.006 0.0031
Loa Loa (eye worm) AGC/AKT protein kinase 0.0138 0.4305 0.6303
Schistosoma mansoni serine/threonine protein kinase 0.0045 0.0652 0.1046
Brugia malayi Bromodomain containing protein 0.003 0.006 0.0027
Loa Loa (eye worm) hypothetical protein 0.0151 0.4806 0.7043
Brugia malayi TAR-binding protein 0.0062 0.1313 0.1879
Loa Loa (eye worm) AGC/NDR protein kinase 0.0045 0.0652 0.0903
Echinococcus granulosus PHD finger protein rhinoceros 0.003 0.006 0.0102
Schistosoma mansoni tar DNA-binding protein 0.0062 0.1313 0.2177
Schistosoma mansoni jumonji/arid domain-containing protein 0.0036 0.0302 0.0446
Trichomonas vaginalis set domain proteins, putative 0.0231 0.7898 0.7812
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0139 0.4327 0.4932

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = -20 % Inhibition of BACE1 mediated human Swedish amyloid precursor protein peptide hydrolysis at 500 uM by HTRF assay ChEMBL. 20043696

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.

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