Detailed information for compound 1971421

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 435.539 | Formula: C24H25N3O3S
  • H donors: 2 H acceptors: 3 LogP: 3.29 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#C[C@H](Cc1ccc(s1)c1ccc2c(c1)C(C)(C)OC2=O)NC(=O)[C@H]1N[C@H]2C[C@@H]1CC2
  • InChi: 1S/C24H25N3O3S/c1-24(2)19-10-13(4-7-18(19)23(29)30-24)20-8-6-17(31-20)11-16(12-25)27-22(28)21-14-3-5-15(9-14)26-21/h4,6-8,10,14-16,21,26H,3,5,9,11H2,1-2H3,(H,27,28)/t14-,15+,16-,21-/m0/s1
  • InChiKey: GTXFWAOVSNTSMH-YJXLLHPSSA-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 cathepsin C Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K01275 cathepsin C [EC3.4.14.1], putative Get druggable targets OG5_130494 All targets in OG5_130494
Plasmodium falciparum dipeptidyl aminopeptidase 2 Get druggable targets OG5_130494 All targets in OG5_130494
Plasmodium falciparum dipeptidyl aminopeptidase 1 Get druggable targets OG5_130494 All targets in OG5_130494
Plasmodium knowlesi dipeptidyl aminopeptidase 2, putative Get druggable targets OG5_130494 All targets in OG5_130494
Schistosoma japonicum Cathepsin C precursor, putative Get druggable targets OG5_130494 All targets in OG5_130494
Schistosoma mansoni dipeptidyl-peptidase I (C01 family) Get druggable targets OG5_130494 All targets in OG5_130494
Babesia bovis preprocathepsin c precursor, putative Get druggable targets OG5_130494 All targets in OG5_130494
Cryptosporidium parvum preprocathepsin c precursor, putative Get druggable targets OG5_130494 All targets in OG5_130494
Plasmodium yoelii Homo sapiens P3ECSL-related Get druggable targets OG5_130494 All targets in OG5_130494
Giardia lamblia Dipeptidyl-peptidase I precursor Get druggable targets OG5_130494 All targets in OG5_130494
Plasmodium yoelii cathepsin c precursor Get druggable targets OG5_130494 All targets in OG5_130494
Babesia bovis cathepsin C precursor, putative Get druggable targets OG5_130494 All targets in OG5_130494
Toxoplasma gondii cathepsin CPC1 Get druggable targets OG5_130494 All targets in OG5_130494
Neospora caninum hypothetical protein Get druggable targets OG5_130494 All targets in OG5_130494
Toxoplasma gondii preprocathepsin c precursor, putative Get druggable targets OG5_130494 All targets in OG5_130494
Plasmodium knowlesi dipeptidyl aminopeptidase 1, putative Get druggable targets OG5_130494 All targets in OG5_130494
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase Get druggable targets OG5_130494 All targets in OG5_130494
Plasmodium berghei dipeptidyl aminopeptidase 1, putative Get druggable targets OG5_130494 All targets in OG5_130494
Plasmodium berghei dipeptidyl aminopeptidase 2 Get druggable targets OG5_130494 All targets in OG5_130494
Cryptosporidium hominis preprocathepsin c precursor Get druggable targets OG5_130494 All targets in OG5_130494
Theileria parva cathepsin C, putative Get druggable targets OG5_130494 All targets in OG5_130494
Plasmodium vivax dipeptidyl aminopeptidase 1, putative Get druggable targets OG5_130494 All targets in OG5_130494
Plasmodium vivax dipeptidyl aminopeptidase 2, putative Get druggable targets OG5_130494 All targets in OG5_130494
Theileria parva cathepsin C, putative Get druggable targets OG5_130494 All targets in OG5_130494
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium vivax dipeptidyl aminopeptidase 3, putative cathepsin C 141 aa 152 aa 22.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni dipeptidyl-peptidase I (C01 family) 0.023 0.5856 0.5856
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0011 0.0177 0.0104
Loa Loa (eye worm) CXXC zinc finger family protein 0.0027 0.0608 1
Toxoplasma gondii cathepsin CPC2 0.0087 0.2159 0.307
Plasmodium falciparum dipeptidyl aminopeptidase 3 0.0087 0.2159 0.307
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0008 0.0118 0.0044
Schistosoma mansoni cpg binding protein 0.0027 0.0608 0.0608
Trypanosoma brucei PAB1-binding protein , putative 0.0024 0.0521 0.5
Toxoplasma gondii preprocathepsin c precursor, putative 0.023 0.5856 1
Leishmania major hypothetical protein, conserved 0.0024 0.0521 0.5
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0011 0.0177 0.0104
Plasmodium vivax dipeptidyl aminopeptidase 1, putative 0.023 0.5856 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0052 0.1242 0.1352
Plasmodium vivax dipeptidyl aminopeptidase 2, putative 0.023 0.5856 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.0074 0.0074
Brugia malayi CXXC zinc finger family protein 0.0027 0.0608 1
Echinococcus multilocularis dnaJ subfamily B 0.039 1 1
Toxoplasma gondii cathepsin CPC1 0.023 0.5856 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0008 0.0118 0.0044
Plasmodium vivax dipeptidyl aminopeptidase 3, putative 0.0087 0.2159 0.307
Plasmodium falciparum dipeptidyl aminopeptidase 2 0.023 0.5856 1
Schistosoma mansoni hypothetical protein 0.039 1 1
Brugia malayi hypothetical protein 0.0016 0.03 0.376
Trypanosoma cruzi PAB1-binding protein , putative 0.0024 0.0521 0.5
Schistosoma mansoni cpg binding protein 0.0029 0.0648 0.0648
Loa Loa (eye worm) hypothetical protein 0.0024 0.0521 0.8229
Plasmodium falciparum dipeptidyl aminopeptidase 1 0.023 0.5856 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0024 0.0521 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0058 0.1403 0.1403
Onchocerca volvulus 0.0027 0.0608 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0143 0.3595 1
Schistosoma mansoni hypothetical protein 0.0011 0.0177 0.0177
Schistosoma mansoni cpg binding protein 0.0029 0.0648 0.0648
Echinococcus multilocularis cpg binding protein 0.0029 0.0648 0.0578
Giardia lamblia Dipeptidyl-peptidase I precursor 0.023 0.5856 1
Echinococcus granulosus cpg binding protein 0.0029 0.0648 0.0578
Brugia malayi hypothetical protein 0.0024 0.0521 0.8239

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 4 nM BindingDB_Patents: Inhibition Assay. The following buffers were used: MES buffer: 25 mM MES, 50 mM NaCl, 5 mM DTT, adjusted to pH 6.0, containing 0.1% BSA; TAGZyme Buffer: 20 mM NaH2PO4, 150 mM NaCl adjusted to pH is 6.0 with HClAssay Conditions:The recombinant human DPPI was diluted in TAGZyme buffer to 1 U/ml (38.1 ug/ml, respectively), and then activated by mixing in a 1:2 ratio with a Cysteamine aqueous solution (2 mM) and incubating for 5 mM at room temperature.Five uL test compound (final concentration 0.1 nM to 100 uM) in aqua bidest (containing 4% DMSO, final DMSO concentration 1%) were mixed with 10 uL of DPPI in MES buffer (final concentration 0.0125 ng/uL) and incubated for 10 min. Then, 5 uL of substrate in MES buffer (final concentration 50 uM) were added. The microtiter plates were then incubated at room temperature for 30 mM Then, the reaction was stopped by adding 10 uL of Gly-Phe-DMK in MES-buffer (final concentration 1 uM). ChEMBL. No reference

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

No literature references available for this target.

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