Detailed information for compound 1753650

Basic information

Technical information
  • TDR Targets ID: 1753650
  • Name: Oprea1_769130
  • MW: 399.313 | Formula: C22H20Cl2N2O
  • H donors: 2 H acceptors: 1 LogP: 4.97 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(Cn1c2ccc(cc2c2c1ccc(c2)Cl)Cl)CNCc1ccccc1
  • InChi: 1S/C22H20Cl2N2O/c23-16-6-8-21-19(10-16)20-11-17(24)7-9-22(20)26(21)14-18(27)13-25-12-15-4-2-1-3-5-15/h1-11,18,25,27H,12-14H2
  • InChiKey: PNHFCVLKJMHHPH-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • IDI1_019701
  • BAS 00461893
  • 1-Benzylamino-3-(3,6-dichloro-carbazol-9-yl)-propan-2-ol
  • ChemDiv3_000735
  • Oprea1_015604

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Plasmodium falciparum plasmepsin II Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Neospora caninum Pepsinogen A1, related Get druggable targets OG5_126885 All targets in OG5_126885
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium knowlesi aspartyl protease, putative Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium vivax plasmepsin IV, putative Get druggable targets OG5_126885 All targets in OG5_126885
Theileria parva pepsinogen, putative Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium berghei plasmepsin VI Get druggable targets OG5_126885 All targets in OG5_126885
Toxoplasma gondii aspartyl protease ASP1 Get druggable targets OG5_126885 All targets in OG5_126885
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase Get druggable targets OG5_126885 All targets in OG5_126885
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) Get druggable targets OG5_126885 All targets in OG5_126885
Schistosoma japonicum Cathepsin D precursor, putative Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin II Get druggable targets OG5_126885 All targets in OG5_126885
Toxoplasma gondii aspartyl proteinase (eimepsin), putative Get druggable targets OG5_126885 All targets in OG5_126885
Schistosoma japonicum ko:K01379 cathepsin D [EC3.4.23.5], putative Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin VI Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin IV Get druggable targets OG5_126885 All targets in OG5_126885
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium berghei plasmepsin IV Get druggable targets OG5_126885 All targets in OG5_126885
Schistosoma mansoni cathepsin D (A01 family) Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin I Get druggable targets OG5_126885 All targets in OG5_126885
Cryptosporidium hominis aspartyl protease precursor Get druggable targets OG5_126885 All targets in OG5_126885
Echinococcus granulosus cathepsin d lysosomal aspartyl protease Get druggable targets OG5_126885 All targets in OG5_126885
Candida albicans vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C) Get druggable targets OG5_126885 All targets in OG5_126885
Loa Loa (eye worm) aspartic protease BmAsp-2 Get druggable targets OG5_126885 All targets in OG5_126885
Babesia bovis eukaryotic aspartyl protease family protein Get druggable targets OG5_126885 All targets in OG5_126885
Theileria parva cathepsin E, putative Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium yoelii plasmepsin Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium vivax aspartyl proteinase, putative Get druggable targets OG5_126885 All targets in OG5_126885
Schistosoma mansoni cathepsin D (A01 family) Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium yoelii hypothetical protein Get druggable targets OG5_126885 All targets in OG5_126885
Candida albicans vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C) Get druggable targets OG5_126885 All targets in OG5_126885
Cryptosporidium parvum membrane bound aspartyl proteinase with a signal peptide plus transmembrane domain Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium knowlesi plasmepsin IV, putative Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium yoelii hypothetical protein Get druggable targets OG5_126885 All targets in OG5_126885
Neospora caninum Renin, related Get druggable targets OG5_126885 All targets in OG5_126885

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
Leishmania major hypothetical protein, conserved 0.0152 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0152 0 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0152 0 0.5
Echinococcus granulosus beta LACTamase domain containing family member 0.0152 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0152 0 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0152 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0152 0 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0152 0 0.5
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0152 0 0.5
Toxoplasma gondii ABC1 family protein 0.0152 0 0.5
Brugia malayi beta-lactamase family protein 0.0152 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0152 0 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0152 0 0.5
Onchocerca volvulus 0.0152 0 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0152 0 0.5
Onchocerca volvulus 0.0152 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0152 0 0.5
Echinococcus multilocularis beta LACTamase domain containing family member 0.0152 0 0.5
Loa Loa (eye worm) beta-lactamase 0.0152 0 0.5
Mycobacterium tuberculosis Probable conserved lipoprotein LpqF 0.0682 0.4177 0.4177
Mycobacterium ulcerans lipoprotein LpqF 0.0682 0.4177 0.4177
Loa Loa (eye worm) hypothetical protein 0.0152 0 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0971 0.6459 0.6459
Brugia malayi beta-lactamase 0.0152 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.0152 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0152 0 0.5
Trypanosoma brucei beta lactamase 0.0682 0.4177 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0152 0 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0152 0 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0152 0 0.5
Mycobacterium ulcerans class a beta-lactamase, BlaC 0.142 1 1
Trichomonas vaginalis esterase, putative 0.0152 0 0.5
Brugia malayi beta-lactamase family protein 0.0152 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0152 0 0.5
Mycobacterium leprae PROBABLE CONSERVED LIPOPROTEIN LPQF 0.0682 0.4177 1
Onchocerca volvulus 0.0152 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 9.47 uM Inhibition of recombinant Plasmodium falciparum plasmepsin 2 expressed in Escherichia coli using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate incubated for 40 mins prior to substrate addition measured after 10 mins by FRET-based fluorometric analysis ChEMBL. 23466235
Inhibition (binding) = 52.02 % Inhibition of recombinant Plasmodium falciparum plasmepsin 2 expressed in Escherichia coli using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate at 10 uM incubated for 40 mins prior to substrate addition measured after 10 mins by FRET-based fluorometric analysis ChEMBL. 23466235

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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