Detailed information for compound 277014

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 317.426 | Formula: C18H27N3O2
  • H donors: 1 H acceptors: 2 LogP: 1.3 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(CCNC(=O)CN1CC(CC1=O)c1ccccc1)CC
  • InChi: 1S/C18H27N3O2/c1-3-20(4-2)11-10-19-17(22)14-21-13-16(12-18(21)23)15-8-6-5-7-9-15/h5-9,16H,3-4,10-14H2,1-2H3,(H,19,22)
  • InChiKey: CUAQSXOEKTXCFM-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
Echinococcus multilocularis carbonic anhydrase 0.025 0.017 0.0151
Brugia malayi ADAM-TS Spacer 1 family protein 0.0243 0.0164 0.0214
Brugia malayi metalloprotease disintegrin 16 with thrombospondin type I motif 0.0374 0.0279 0.0385
Loa Loa (eye worm) carbonic anhydrase 3 0.0533 0.0419 0.0619
Brugia malayi angiogenesis inhibito 0.0115 0.0051 0.0047
Echinococcus granulosus Tolloid protein 1 0.0091 0.003 0.0011
Echinococcus multilocularis carbonic anhydrase 0.025 0.017 0.0151
Brugia malayi Matrixin family protein 0.3006 0.2599 0.382
Echinococcus multilocularis carbonic anhydrase 0.025 0.017 0.0151
Schistosoma mansoni tyrosine kinase 0.0082 0.0021 0.0007
Echinococcus multilocularis epidermal growth factor receptor 0.0082 0.0021 0.0002
Onchocerca volvulus 0.3006 0.2599 0.3974
Brugia malayi Hemopexin family protein 0.3927 0.3411 0.5022
Brugia malayi Matrixin family protein 0.3006 0.2599 0.382
Schistosoma mansoni tyrosine kinase 0.0081 0.0021 0.0004
Loa Loa (eye worm) TK/EGFR protein kinase 0.0152 0.0083 0.0123
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0091 0.003 0.0032
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.3815 0.3312 0.9709
Echinococcus granulosus adam 17 protease 0.0871 0.0718 0.07
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.025 0.017 0.0251
Echinococcus multilocularis epidermal growth factor receptor 0.0152 0.0083 0.0064
Schistosoma mansoni subfamily M12B unassigned peptidase (M12 family) 0.0104 0.0041 0.0065
Brugia malayi hypothetical protein 0.019 0.0117 0.0145
Loa Loa (eye worm) matrix metalloproteinase 0.3006 0.2599 0.3838
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0533 0.0419 0.1179
Loa Loa (eye worm) matrixin family protein 0.7743 0.6773 1
Brugia malayi Matrixin family protein 0.3006 0.2599 0.382
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0533 0.0419 0.5
Loa Loa (eye worm) reprolysin 0.0104 0.0041 0.0061
Schistosoma mansoni adam (A disintegrin and metalloprotease 0.019 0.0117 0.029
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin 0.0497 0.0388 0.0369
Schistosoma mansoni carbonic anhydrase-related 0.025 0.017 0.0445
Schistosoma mansoni carbonic anhydrase-related 0.025 0.017 0.0445
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0533 0.0419 0.5
Loa Loa (eye worm) hypothetical protein 0.0104 0.0041 0.0061
Echinococcus granulosus epidermal growth factor receptor 0.0082 0.0021 0.0002
Schistosoma mansoni carbonic anhydrase 0.025 0.017 0.0445
Echinococcus multilocularis carbonic anhydrase II 0.0533 0.0419 0.0401
Echinococcus granulosus a disintegrin and metalloproteinase with 0.0451 0.0347 0.0328
Loa Loa (eye worm) matrixin family protein 0.6668 0.5826 0.8602
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0533 0.0419 0.1179
Echinococcus multilocularis Tolloid protein 1 0.0091 0.003 0.0011
Echinococcus granulosus subfamily M12B unassigned peptidase 0.0104 0.0041 0.0022
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.3662 0.3177 0.5
Echinococcus multilocularis adam 17 protease 0.0792 0.0648 0.063
Loa Loa (eye worm) hypothetical protein 0.025 0.017 0.0251
Loa Loa (eye worm) hypothetical protein 0.3662 0.3177 0.469
Schistosoma mansoni hypothetical protein 0.3927 0.3411 1
Schistosoma mansoni tyrosine kinase 0.0081 0.0021 0.0004
Loa Loa (eye worm) hypothetical protein 0.0243 0.0164 0.0241
Loa Loa (eye worm) hypothetical protein 0.025 0.017 0.0251
Onchocerca volvulus 0.3927 0.3411 0.5215
Brugia malayi Matrixin family protein 0.7743 0.6773 1
Onchocerca volvulus Matrilysin homolog 0.7477 0.6539 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.025 0.017 0.0223
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.025 0.017 0.0223
Leishmania major carbonic anhydrase-like protein 0.0533 0.0419 0.5
Schistosoma mansoni tyrosine kinase 0.0081 0.0021 0.0004
Echinococcus granulosus epidermal growth factor receptor 0.0152 0.0083 0.0064
Echinococcus multilocularis subfamily M12B unassigned peptidase 0.0104 0.0041 0.0022
Mycobacterium leprae PROBABLE HYDROLASE 0.3662 0.3177 0.5
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0091 0.003 0.0045
Loa Loa (eye worm) hypothetical protein 0.0087 0.0026 0.0038
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.3662 0.3177 0.4675
Loa Loa (eye worm) hypothetical protein 0.1665 0.1417 0.2092
Schistosoma mansoni tyrosine kinase 0.0082 0.0021 0.0007
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.025 0.017 0.0223
Trypanosoma brucei carbonic anhydrase-like protein 0.0533 0.0419 0.5
Schistosoma mansoni tyrosine kinase 0.0152 0.0083 0.0189
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0082 0.0021 0.0002
Echinococcus granulosus carbonic anhydrase 0.025 0.017 0.0151
Echinococcus multilocularis adam 0.019 0.0117 0.0098
Echinococcus granulosus Blood coagulation inhibitor Disintegrin 0.0497 0.0388 0.0369
Echinococcus granulosus adam 0.019 0.0117 0.0098
Schistosoma mansoni ADAM17 peptidase (M12 family) 0.0792 0.0648 0.1854
Brugia malayi ADAMTS-like protease 0.0115 0.0051 0.0047
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0533 0.0419 0.0592
Toxoplasma gondii hypothetical protein 0.025 0.017 0.5
Echinococcus granulosus carbonic anhydrase 0.025 0.017 0.0151
Schistosoma mansoni subfamily M12B unassigned peptidase (M12 family) 0.0104 0.0041 0.0065
Brugia malayi Matrixin family protein 0.3006 0.2599 0.382
Brugia malayi Furin-like cysteine rich region family protein 0.0152 0.0083 0.0095
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0533 0.0419 0.0592
Onchocerca volvulus Matrilysin homolog 0.3006 0.2599 0.3974
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.1509 0.128 0.3716
Schistosoma mansoni carbonic anhydrase-related 0.025 0.017 0.0445
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 1.1404 1 1
Echinococcus granulosus carbonic anhydrase II 0.0533 0.0419 0.0401
Echinococcus multilocularis a disintegrin and metalloproteinase with 0.0451 0.0347 0.0328
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.025 0.017 0.0223
Loa Loa (eye worm) hypothetical protein 0.3815 0.3312 0.489
Loa Loa (eye worm) hypothetical protein 0.3006 0.2599 0.3838
Loa Loa (eye worm) hypothetical protein 0.0058 0.0001 0.0001
Schistosoma mansoni ADAMTS5 peptidase (M12 family) 0.0451 0.0347 0.0967
Loa Loa (eye worm) hypothetical protein 0.3006 0.2599 0.3838
Echinococcus granulosus carbonic anhydrase 0.025 0.017 0.0151
Schistosoma mansoni hypothetical protein 0.025 0.017 0.0445
Plasmodium falciparum carbonic anhydrase 0.025 0.017 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.025 0.017 0.0223
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0533 0.0419 0.0619
Loa Loa (eye worm) hypothetical protein 0.0088 0.0027 0.004
Loa Loa (eye worm) hypothetical protein 0.025 0.017 0.0251
Mycobacterium ulcerans hydrolase 0.3662 0.3177 0.5
Loa Loa (eye worm) hypothetical protein 0.0111 0.0048 0.0071
Onchocerca volvulus Matrix metalloproteinase homolog 0.6668 0.5826 0.891

Activities

Activity type Activity value Assay description Source Reference
Amnesia reversal (functional) = 0 % Ability to reverse electroconvulsive shock (ECS) induced amnesia in mice, after administering intraperitoneally, at a dose of 0.63 mg/kg ChEMBL. 6716406
Amnesia reversal (functional) = 0 % Ability to reverse electroconvulsive shock induced amnesia in mice, after administering intraperitoneally at a dose of 1.25 mg/kg ChEMBL. 6716406
Amnesia reversal (functional) = 0 % Ability to reverse electroconvulsive shock induced amnesia in mice, after administering intraperitoneally at a dose of 20.0 mg/kg ChEMBL. 6716406
Amnesia reversal (functional) = 0 % Ability to reverse electroconvulsive shock (ECS) induced amnesia in mice, after administering intraperitoneally, at a dose of 0.63 mg/kg ChEMBL. 6716406
Amnesia reversal (functional) = 0 % Ability to reverse electroconvulsive shock induced amnesia in mice, after administering intraperitoneally at a dose of 1.25 mg/kg ChEMBL. 6716406
Amnesia reversal (functional) = 0 % Ability to reverse electroconvulsive shock induced amnesia in mice, after administering intraperitoneally at a dose of 20.0 mg/kg ChEMBL. 6716406
Amnesia reversal (functional) = 8 % Ability to reverse electroconvulsive shock (ECS) induced amnesia in mice, after administering intraperitoneally, at a dose of 80.0 mg/kg ChEMBL. 6716406
Amnesia reversal (functional) = 8 % Ability to reverse electroconvulsive shock (ECS) induced amnesia in mice, after administering intraperitoneally, at a dose of 80.0 mg/kg ChEMBL. 6716406
Amnesia reversal (functional) = 27 % Ability to reverse electroconvulsive shock induced amnesia in mice, after administering intraperitoneally at a dose of 2.5 mg/kg ChEMBL. 6716406
Amnesia reversal (functional) = 27 % Ability to reverse electroconvulsive shock induced amnesia in mice, after administering intraperitoneally at a dose of 2.5 mg/kg ChEMBL. 6716406
Amnesia reversal (functional) = 42 % Ability to reverse electroconvulsive shock induced amnesia in mice, after administering intraperitoneally at a dose of 5 mg/kg ChEMBL. 6716406
Amnesia reversal (functional) = 42 % Ability to reverse electroconvulsive shock induced amnesia in mice, after administering intraperitoneally at a dose of 5 mg/kg ChEMBL. 6716406

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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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