Detailed information for compound 1552765

Basic information

Technical information
  • TDR Targets ID: 1552765
  • Name: STOCK1N-40695
  • MW: 408.493 | Formula: C23H28N4O3
  • H donors: 2 H acceptors: 3 LogP: 1.47 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1cc(C)cc(c1)C)CCNC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
  • InChi: 1S/C23H28N4O3/c1-15-8-16(2)10-19(9-15)25-21(28)6-7-24-23(30)26-12-17-11-18(14-26)20-4-3-5-22(29)27(20)13-17/h3-5,8-10,17-18H,6-7,11-14H2,1-2H3,(H,24,30)(H,25,28)/t17-,18+/m1/s1
  • InChiKey: SCPWBQOBRNGQOO-MSOLQXFVSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ZINC02095691

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0842 1 1
Loa Loa (eye worm) hypothetical protein 0.0493 0.5 0.5
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0842 1 1
Echinococcus granulosus prolyl endopeptidase 0.0493 0.5 0.1907
Trypanosoma cruzi prolyl endopeptidase 0.0493 0.5 1
Loa Loa (eye worm) prolyl oligopeptidase 0.0842 1 1
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0411 0.3821 0.6752
Echinococcus multilocularis prolyl endopeptidase 0.0493 0.5 0.1907
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0493 0.5 0.1907
Brugia malayi prolyl oligopeptidase family protein 0.0493 0.5 0.5
Brugia malayi hypothetical protein 0.0236 0.1314 0.1314
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0376 0.3325 1
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0411 0.3821 0.6752
Loa Loa (eye worm) hypothetical protein 0.0175 0.0441 0.0441
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0411 0.3821 0.6752
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0493 0.5 1
Loa Loa (eye worm) hypothetical protein 0.0236 0.1314 0.1314
Toxoplasma gondii prolyl endopeptidase 0.0493 0.5 1
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0842 1 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0493 0.5 0.1907
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.024 0.1372 0.5
Brugia malayi prolyl oligopeptidase family protein 0.0411 0.3821 0.3821
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0411 0.3821 0.6752
Trypanosoma brucei prolyl endopeptidase 0.0493 0.5 1
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0842 1 1
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.024 0.1372 0.5
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0411 0.3821 0.6752

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.2936 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 0.7375 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 0.8913 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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