Detailed information for compound 111610

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 251.325 | Formula: C13H21N3O2
  • H donors: 2 H acceptors: 3 LogP: -1.85 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCn1cnc(c1)C(C(=O)O)C[C@H]1CC[C@@H](C1)N
  • InChi: 1S/C13H21N3O2/c1-2-16-7-12(15-8-16)11(13(17)18)6-9-3-4-10(14)5-9/h7-11H,2-6,14H2,1H3,(H,17,18)/t9-,10-,11?/m0/s1
  • InChiKey: VMERNPBLGUMYOA-QRHSGQBVSA-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 B1 (tissue) Starlite/ChEMBL References
Homo sapiens carboxypeptidase B2 (plasma) 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
Loa Loa (eye worm) hypothetical protein carboxypeptidase B2 (plasma) 386 aa 324 aa 34.9 %
Echinococcus multilocularis subfamily M14A unassigned peptidase carboxypeptidase B1 (tissue) 417 aa 421 aa 30.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0089 0.5789 0.7303
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0023 0 0.5
Trypanosoma cruzi zinc carboxypeptidase, putative 0.0023 0 0.5
Echinococcus multilocularis sodium and chloride dependent glycine 0.0089 0.5789 0.5789
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0023 0 0.5
Echinococcus multilocularis subfamily M14A unassigned peptidase 0.0136 1 1
Trypanosoma cruzi metallo-peptidase, Clan MC, Family M14 0.0023 0 0.5
Toxoplasma gondii zinc carboxypeptidase, putative 0.0023 0 0.5
Trypanosoma cruzi metallo-peptidase, Clan MC, Family M14, putative 0.0023 0 0.5
Echinococcus granulosus sodium and chloride dependent glycine 0.0089 0.5789 0.5789
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0023 0 0.5
Toxoplasma gondii zinc carboxypeptidase superfamily protein 0.0023 0 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0025 0.0176 0.0222
Toxoplasma gondii flagellar/basal body protein 0.0023 0 0.5
Echinococcus multilocularis sodium and chloride dependent glycine 0.0089 0.5789 0.5789
Schistosoma mansoni sodium/chloride dependent transporter 0.0089 0.5789 0.5789
Trypanosoma cruzi Carboxypeptidase-like protein 0.0023 0 0.5
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0023 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.0023 0 0.5
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0089 0.5789 1
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0023 0 0.5
Giardia lamblia Nuclear ATP/GTP-binding protein 0.0023 0 0.5
Leishmania major zinc carboxypeptidase, putative,metallo-peptidase, Clan MC, Family M14 0.0023 0 0.5
Brugia malayi Cytochrome P450 family protein 0.0025 0.0176 0.0304
Onchocerca volvulus 0.0136 1 1
Giardia lamblia Nuclear ATP/GTP-binding protein 0.0023 0 0.5
Leishmania major zinc carboxypeptidase, putative,metallo-peptidase, Clan MC, Family M14 0.0023 0 0.5
Trypanosoma brucei metallo-peptidase, Clan MC, Family M14, putative 0.0023 0 0.5
Onchocerca volvulus 0.0136 1 1
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0023 0 0.5
Leishmania major zinc carboxypeptidase, putative,metallo-peptidase, Clan MC, Family M14 0.0023 0 0.5
Giardia lamblia Nuclear ATP/GTP-binding protein 0.0023 0 0.5
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0023 0 0.5
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0023 0 0.5
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0023 0 0.5
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0023 0 0.5
Trypanosoma cruzi metallo-peptidase, Clan MC, Family M14, putative 0.0023 0 0.5
Trypanosoma brucei metallo-peptidase, Clan MC, Family M14, putative 0.0023 0 0.5
Schistosoma mansoni subfamily M14A unassigned peptidase (M14 family) 0.0136 1 1
Loa Loa (eye worm) hypothetical protein 0.0113 0.7928 1
Onchocerca volvulus 0.0136 1 1
Onchocerca volvulus Subfamily M14A unassigned peptidase homolog 0.0136 1 1
Onchocerca volvulus 0.0136 1 1
Loa Loa (eye worm) hypothetical protein 0.0089 0.5789 0.7303
Toxoplasma gondii zinc carboxypeptidase superfamily protein 0.0023 0 0.5
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0023 0 0.5
Trypanosoma brucei Carboxypeptidase-like protein 0.0023 0 0.5
Echinococcus granulosus sodium and chloride dependent glycine 0.0089 0.5789 0.5789
Schistosoma mansoni sodium/chloride dependent transporter 0.0089 0.5789 0.5789
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0089 0.5789 0.7303

Activities

Activity type Activity value Assay description Source Reference
CLT50 (functional) = 0.44 uM Concentration providing 50% acceleration of clot lysis in pooled human plasma ChEMBL. 15080996
IC50 (binding) = 0.1 uM Inhibitory potency against human TAFIa (thrombin-activatable fibrinolysis inhibitor) ChEMBL. 15080996
IC50 (binding) = 0.1 uM Inhibitory potency against human TAFIa (thrombin-activatable fibrinolysis inhibitor) ChEMBL. 15080996
IC50 (binding) = 0.15 uM Inhibition of human carboxypeptidase B (CPB) ChEMBL. 15080996
IC50 (binding) = 0.15 uM Inhibition of human carboxypeptidase B (CPB) ChEMBL. 15080996
Selectivity (binding) = 1.5 Selectivity for TAFIa versus CPB carboxypeptidase B isoforms ChEMBL. 15080996

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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