Detailed information for compound 954010

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 589.508 | Formula: C33H30Cl2N2O4
  • H donors: 1 H acceptors: 1 LogP: 8.54 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)C1CC(=C(C(N1c1ccc(cc1)Cl)c1ccc(cc1)OC)C(=O)OC)Nc1ccc(cc1)Cl
  • InChi: 1S/C33H30Cl2N2O4/c1-39-27-16-4-21(5-17-27)30-20-29(36-25-12-8-23(34)9-13-25)31(33(38)41-3)32(22-6-18-28(40-2)19-7-22)37(30)26-14-10-24(35)11-15-26/h4-19,30,32,36H,20H2,1-3H3
  • InChiKey: WBFXLVCKHMDBBX-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Schistosoma mansoni furin-1 (S08 family) 0.0623 0.3233 0.3233
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.089 0.5428 0.4865
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0362 0.1096 0.1105
Echinococcus granulosus furin 0.1448 1 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0362 0.1096 0.1105
Echinococcus multilocularis neuroendocrine convertase 2 0.092 0.5668 0.7068
Schistosoma mansoni hypothetical protein 0.0297 0.0558 0.0558
Echinococcus multilocularis 0.1151 0.7565 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0362 0.1096 0.1105
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.1448 1 1
Brugia malayi celfurPC protein 0.1151 0.7565 0.4378
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0362 0.1096 0.1105
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.089 0.5428 1
Loa Loa (eye worm) hypothetical protein 0.1448 1 1
Loa Loa (eye worm) hypothetical protein 0.0557 0.2695 0.1796
Schistosoma mansoni intracisternal A-particle retropepsin (A02 family) 0.1258 0.8446 0.8446
Giardia lamblia High cysteine membrane protein Group 2 0.0528 0.2455 1
Loa Loa (eye worm) endoprotease bli-4 0.1448 1 1
Echinococcus granulosus neuroendocrine convertase 2 0.092 0.5668 0.5135
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.089 0.5428 0.6696
Schistosoma mansoni subfamily S8B non-peptidase homologue (S08 family) 0.0362 0.1096 0.1096
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.089 0.5428 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0362 0.1096 0.1105
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0362 0.1096 0.1105

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 16 % Antimalarial activity schizonticidal against Plasmodium falciparum 3D7 infected erythrocytes at 0.05 ug/ml after 30-39 hrs ChEMBL. 19095455
Inhibition (functional) = 33 % Antimalarial schizonticidal activity against Plasmodium falciparum 3D7 infected erythrocytes at 0.09 ug/ml after 30-39 hrs ChEMBL. 19095455
Inhibition (functional) = 41 % Antimalarial schizonticidal activity against Plasmodium falciparum 3D7 infected erythrocytes at 0.19 ug/ml after 30-39 hrs ChEMBL. 19095455
Inhibition (functional) = 75 % Antimalarial schizonticidal activity against Plasmodium falciparum 3D7 infected erythrocytes at 0.39 ug/ml after 30-39 hrs ChEMBL. 19095455
Inhibition (functional) = 95 % Antimalarial schizonticidal activity against Plasmodium falciparum 3D7 infected erythrocytes at 0.78 ug/ml after 30-39 hrs ChEMBL. 19095455
Inhibition (functional) = 100 % Antimalarial schizonticidal activity against Plasmodium falciparum 3D7 infected erythrocytes at 10 ug/ml after 30-39 hrs ChEMBL. 19095455
Inhibition (functional) = 100 % Antimalarial schizonticidal activity against Plasmodium falciparum 3D7 infected erythrocytes at 5 ug/ml after 30-39 hrs ChEMBL. 19095455
Inhibition (functional) = 100 % Antimalarial schizonticidal activity against Plasmodium falciparum 3D7 infected erythrocytes at 2.5 ug/ml after 30-39 hrs ChEMBL. 19095455
Inhibition (functional) = 100 % Antimalarial schizonticidal activity against Plasmodium falciparum 3D7 infected erythrocytes at 1.25 ug/ml after 30-39 hrs ChEMBL. 19095455

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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