Detailed information for compound 1088934

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 255.313 | Formula: C12H21N3O3
  • H donors: 2 H acceptors: 3 LogP: -2.25 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCn1cnc(c1)CC(C(=O)O)OCCN
  • InChi: 1S/C12H21N3O3/c1-2-3-5-15-8-10(14-9-15)7-11(12(16)17)18-6-4-13/h8-9,11H,2-7,13H2,1H3,(H,16,17)
  • InChiKey: OKKIGEKMWNYVMZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens carboxypeptidase B2 (plasma) Starlite/ChEMBL References
Homo sapiens carboxypeptidase B1 (tissue) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis subfamily M14A unassigned peptidase carboxypeptidase B1 (tissue) 417 aa 421 aa 30.6 %
Loa Loa (eye worm) hypothetical protein carboxypeptidase B2 (plasma) 386 aa 324 aa 34.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Importin beta-1 subunit 0.0031 0.0392 0.1762
Trypanosoma brucei heat shock protein, putative 0.0038 0.06 1
Brugia malayi Zinc carboxypeptidase family protein 0.0023 0.0147 0.0663
Brugia malayi hypothetical protein 0.0029 0.033 0.1486
Wolbachia endosymbiont of Brugia malayi heat shock protein 90 0.003 0.0355 0.5
Schistosoma mansoni carboxypeptidase N (M14 family) 0.0023 0.0147 0.0018
Trichomonas vaginalis heat shock protein, putative 0.003 0.0355 0.4799
Echinococcus granulosus Zinc carboxypeptidase family protein 0.0023 0.0147 0.0018
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.033 0.4267
Schistosoma mansoni heat shock protein 0.0038 0.06 0.0477
Schistosoma mansoni subfamily M14A unassigned peptidase (M14 family) 0.0136 0.3761 0.3679
Trypanosoma brucei PAB1-binding protein , putative 0.0029 0.033 0.4267
Loa Loa (eye worm) zinc carboxypeptidase 0.0023 0.0147 0.0018
Trypanosoma cruzi heat shock protein 90, putative 0.0038 0.06 1
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0023 0.0147 0.0381
Treponema pallidum heat shock protein 90 0.003 0.0355 0.5
Giardia lamblia Nuclear ATP/GTP-binding protein 0.0023 0.0147 0.0381
Trichomonas vaginalis heat shock protein, putative 0.0038 0.06 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0025 0.0204 0.1581
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0023 0.0129 0.0582
Leishmania major heat shock protein 83-1 0.0038 0.06 1
Trypanosoma cruzi Heat shock protein 83, putative 0.0038 0.06 1
Toxoplasma gondii HEAT repeat-containing protein 0.0031 0.0392 0.5574
Trypanosoma cruzi heat shock protein 85, putative 0.0038 0.06 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0147 0.0018
Toxoplasma gondii zinc carboxypeptidase superfamily protein 0.0023 0.0147 0.0381
Plasmodium vivax importin-beta 2, putative 0.0031 0.0392 0.5574
Echinococcus multilocularis cytosolic carboxypeptidase protein 5 0.0023 0.0147 0.0018
Schistosoma mansoni endoplasmin 0.0038 0.06 0.0477
Leishmania major heat shock protein 83-1 0.0038 0.06 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0147 0.0018
Leishmania major importin beta-1 subunit, putative 0.0025 0.0204 0.1581
Echinococcus multilocularis heat shock protein 90 0.0038 0.06 0.0477
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0023 0.0147 0.0381
Mycobacterium leprae PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G) 0.003 0.0355 0.5
Toxoplasma gondii flagellar/basal body protein 0.0023 0.0147 0.0381
Toxoplasma gondii zinc carboxypeptidase, putative 0.0023 0.0147 0.0381
Echinococcus granulosus heat shock protein 90 0.0038 0.06 0.0477
Echinococcus granulosus importin subunit beta 1 0.0031 0.0392 0.0266
Trypanosoma brucei Carboxypeptidase-like protein 0.0023 0.0147 0.0381
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0023 0.0129 0.0443
Entamoeba histolytica hypothetical protein 0.0025 0.0204 0.1581
Echinococcus multilocularis 0.0023 0.0147 0.0018
Plasmodium falciparum importin beta, putative 0.0031 0.0392 0.5574
Brugia malayi Zinc carboxypeptidase family protein 0.0023 0.0147 0.0663
Trichomonas vaginalis importin beta-1, putative 0.0025 0.0204 0.1581
Trypanosoma cruzi metallo-peptidase, Clan MC, Family M14, putative 0.0023 0.0147 0.0807
Echinococcus multilocularis importin subunit beta 1 0.0031 0.0392 0.0266
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0023 0.0147 0.0381
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0023 0.0147 0.0381
Trichomonas vaginalis heat shock protein, putative 0.0023 0.0135 0.0128
Leishmania major heat shock protein 83-1 0.0038 0.06 1
Loa Loa (eye worm) heat shock protein 90 0.0038 0.06 0.0477
Trypanosoma cruzi importin beta-1 subunit, putative 0.0025 0.0204 0.1954
Trypanosoma cruzi heat shock protein 85, putative 0.0038 0.06 1
Schistosoma mansoni endoplasmin 0.0038 0.06 0.0477
Trypanosoma cruzi PAB1-binding protein , putative 0.0029 0.033 0.4521
Trypanosoma cruzi PAB1-binding protein , putative 0.0029 0.033 0.4521
Brugia malayi Zinc carboxypeptidase family protein 0.0023 0.0147 0.0663
Giardia lamblia Heat shock protein HSP 90-alpha 0.003 0.0355 0.4799
Trypanosoma cruzi Carboxypeptidase-like protein 0.0023 0.0147 0.0807
Loa Loa (eye worm) hypothetical protein 0.0113 0.3012 0.292
Trichomonas vaginalis heat shock protein, putative 0.003 0.0355 0.4799
Echinococcus granulosus heat shock protein heat shock protein 90 alpha 0.003 0.0355 0.0229
Plasmodium falciparum heat shock protein 90 0.0038 0.06 1
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0023 0.0147 0.0381
Mycobacterium tuberculosis Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G) 0.003 0.0355 0.5
Leishmania major zinc carboxypeptidase, putative,metallo-peptidase, Clan MC, Family M14 0.0023 0.0147 0.0381
Brugia malayi RNA, U transporter 1 0.0088 0.2223 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0147 0.0018
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0023 0.0147 0.0381
Trypanosoma brucei heat shock protein, putative 0.0038 0.06 1
Giardia lamblia Grp94/Hsp90 0.003 0.0355 0.4799
Loa Loa (eye worm) zinc carboxypeptidase 0.0023 0.0147 0.0018
Echinococcus granulosus cytosolic carboxypeptidase protein 5 0.0023 0.0147 0.0018
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.033 0.4267
Trypanosoma cruzi zinc carboxypeptidase, putative 0.0023 0.0147 0.0807
Onchocerca volvulus 0.0136 0.3761 1
Giardia lamblia Nuclear ATP/GTP-binding protein 0.0023 0.0147 0.0381
Loa Loa (eye worm) hypothetical protein 0.0023 0.0147 0.0018
Schistosoma mansoni metallocarboxypeptidase D peptidase unit 2 (M14 family) 0.0023 0.0147 0.0018
Brugia malayi Zinc carboxypeptidase family protein 0.0023 0.0147 0.0663
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0025 0.0204 0.1581
Trypanosoma brucei heat shock protein, putative 0.0038 0.06 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0147 0.0018
Trypanosoma cruzi heat shock protein 90, putative 0.003 0.0355 0.503
Trypanosoma brucei Heat shock protein 83, putative 0.0038 0.06 1
Brugia malayi Zinc carboxypeptidase family protein 0.0023 0.0147 0.0663
Leishmania major zinc carboxypeptidase, putative,metallo-peptidase, Clan MC, Family M14 0.0023 0.0147 0.0381
Echinococcus multilocularis endoplasmin 0.003 0.0355 0.0229
Trypanosoma brucei heat shock protein 90, putative 0.0038 0.06 1
Plasmodium vivax endoplasmin, putative 0.0038 0.06 1
Schistosoma mansoni peptidase 0.0023 0.0147 0.0018
Mycobacterium ulcerans heat shock protein 90 0.003 0.0355 0.5
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0023 0.0129 0.0443
Leishmania major heat shock protein 83-1 0.0038 0.06 1
Leishmania major lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative 0.003 0.0355 0.4799
Trypanosoma cruzi metallo-peptidase, Clan MC, Family M14, putative 0.0023 0.0147 0.0807
Trypanosoma brucei heat shock protein, putative 0.0038 0.06 1
Onchocerca volvulus 0.0136 0.3761 1
Trypanosoma brucei heat shock protein, putative 0.0038 0.06 1
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0023 0.0147 0.0381
Schistosoma mansoni protease m14 carboxypeptidase 0.0023 0.0147 0.0018
Echinococcus granulosus cytosolic carboxypeptidase 1 0.0023 0.0147 0.0018
Leishmania major heat shock protein 83-1 0.0038 0.06 1
Brugia malayi Endoplasmin precursor 0.0038 0.06 0.2699
Echinococcus granulosus endoplasmin 0.003 0.0355 0.0229
Brugia malayi Carboxypeptidase A2 precursor 0.0023 0.0147 0.0663
Toxoplasma gondii zinc carboxypeptidase superfamily protein 0.0023 0.0147 0.0381
Loa Loa (eye worm) zinc carboxypeptidase 0.0023 0.0147 0.0018
Plasmodium vivax hypothetical protein, conserved 0.0023 0.0147 0.0381
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0332 1 1
Echinococcus granulosus subfamily M14A unassigned peptidase 0.0136 0.3761 0.3679
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0023 0.0147 0.0381
Onchocerca volvulus 0.0136 0.3761 1
Leishmania major heat shock protein 83-1 0.0038 0.06 1
Giardia lamblia Nuclear ATP/GTP-binding protein 0.0023 0.0147 0.0381
Loa Loa (eye worm) hypothetical protein 0.0023 0.0147 0.0018
Brugia malayi Zinc carboxypeptidase family protein 0.0023 0.0147 0.0663
Plasmodium falciparum endoplasmin, putative 0.0023 0.0135 0.0128
Loa Loa (eye worm) hypothetical protein 0.0029 0.033 0.0203
Onchocerca volvulus Subfamily M14A unassigned peptidase homolog 0.0136 0.3761 1
Schistosoma mansoni heat shock protein 0.0038 0.06 0.0477
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0023 0.0147 0.0381
Onchocerca volvulus 0.0136 0.3761 1
Trypanosoma cruzi heat shock protein 85, putative 0.0038 0.06 1
Entamoeba histolytica heat shock protein 90, putative 0.0038 0.06 1
Echinococcus granulosus heat shock protein 90 0.003 0.0355 0.0229
Leishmania major heat shock protein 83-1 0.0038 0.06 1
Leishmania major hypothetical protein, conserved 0.0029 0.033 0.4267
Schistosoma mansoni family M14 non-peptidase homologue (M14 family) 0.0023 0.0147 0.0018
Leishmania major heat shock protein 83-1 0.0038 0.06 1
Echinococcus multilocularis heat shock protein 90 0.003 0.0355 0.0229
Loa Loa (eye worm) endoplasmin 0.0038 0.06 0.0477
Trypanosoma cruzi metallo-peptidase, Clan MC, Family M14 0.0023 0.0147 0.0807
Brugia malayi heat shock protein 90 0.0038 0.06 0.2699
Entamoeba histolytica heat shock protein 90, putative 0.0038 0.06 1
Trichomonas vaginalis heat shock protein, putative 0.003 0.0355 0.4799
Echinococcus multilocularis snurportin 1 0.0332 1 1
Echinococcus multilocularis heat shock protein 0.0038 0.06 0.0477
Trypanosoma brucei metallo-peptidase, Clan MC, Family M14, putative 0.0023 0.0147 0.0381
Leishmania major heat shock protein 83-1 0.0038 0.06 1
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0023 0.0147 0.0381
Brugia malayi Zinc carboxypeptidase family protein 0.0023 0.0147 0.0663
Trypanosoma cruzi heat shock protein 85, putative 0.003 0.0355 0.503
Trypanosoma brucei heat shock protein, putative 0.0038 0.06 1
Toxoplasma gondii LsmAD domain-containing protein 0.0029 0.033 0.4267
Trypanosoma brucei importin beta-1 subunit, putative 0.0031 0.0392 0.5574
Schistosoma mansoni importin beta-1 0.0031 0.0392 0.0266
Loa Loa (eye worm) hypothetical protein 0.0031 0.0392 0.0266
Schistosoma mansoni hypothetical protein 0.0023 0.0147 0.0018
Loa Loa (eye worm) hypothetical protein 0.0023 0.0147 0.0018
Loa Loa (eye worm) hypothetical protein 0.0023 0.0147 0.0018
Plasmodium vivax ataxin-2 like protein, putative 0.0029 0.033 0.4267
Loa Loa (eye worm) zinc carboxypeptidase 0.0023 0.0147 0.0018
Giardia lamblia Heat shock protein HSP 90-alpha 0.0038 0.06 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0147 0.0018
Echinococcus multilocularis Zinc carboxypeptidase family protein 0.0023 0.0147 0.0018
Echinococcus multilocularis subfamily M14A unassigned peptidase 0.0136 0.3761 0.3679
Schistosoma mansoni peptidase 0.0023 0.0147 0.0018
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0023 0.0147 0.0381
Brugia malayi Zinc carboxypeptidase family protein 0.0023 0.0147 0.0663
Loa Loa (eye worm) hypothetical protein 0.0023 0.0147 0.0018
Leishmania major heat shock protein 83-1 0.0038 0.06 1
Leishmania major heat shock protein 83-1 0.0038 0.06 1
Leishmania major heat shock protein 83-1 0.0038 0.06 1
Leishmania major heat shock protein 83-1 0.0038 0.06 1
Leishmania major heat shock protein 83-1 0.0038 0.06 1
Leishmania major heat shock protein 83-1 0.0038 0.06 1
Echinococcus granulosus heat shock protein 0.0038 0.06 0.0477
Trypanosoma brucei importin beta-1 subunit, putative 0.0031 0.0392 0.5574
Leishmania major zinc carboxypeptidase, putative,metallo-peptidase, Clan MC, Family M14 0.0023 0.0147 0.0381
Plasmodium vivax heat shock protein 86, putative 0.0038 0.06 1
Leishmania major heat shock protein 83-1 0.0038 0.06 1
Trichomonas vaginalis endoplasmin, putative 0.0023 0.0135 0.0128
Trypanosoma brucei heat shock protein 90, putative 0.0038 0.06 1
Schistosoma mansoni hypothetical protein 0.0332 1 1
Schistosoma mansoni peptidase 0.0023 0.0147 0.0018
Leishmania major heat shock protein 83-1 0.0038 0.06 1
Trypanosoma brucei heat shock protein, putative 0.0038 0.06 1
Toxoplasma gondii heat shock protein HSP90 0.0038 0.06 1
Trypanosoma brucei metallo-peptidase, Clan MC, Family M14, putative 0.0023 0.0147 0.0381
Trypanosoma brucei heat shock protein, putative 0.0038 0.06 1
Toxoplasma gondii heat shock protein 90, putative 0.0038 0.06 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 15 nM Inhibition of active form of human recombinant TAFI assessed as substrate turnover every 15 seconds for 30 mins ChEMBL. 19954973
Ki (binding) = 360 nM Inhibition of human pancreatic carboxypeptidase B ChEMBL. 19954973

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.