Detailed information for compound 1839318

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 563.113 | Formula: C29H31ClN6O2S
  • H donors: 2 H acceptors: 4 LogP: 4.71 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc(cc1)[C@@H](c1ccccc1)N1CCN(CC1)CCNc1ccc(cc1)S(=O)(=O)Nc1ncccn1
  • InChi: 1S/C29H31ClN6O2S/c30-25-9-7-24(8-10-25)28(23-5-2-1-3-6-23)36-21-19-35(20-22-36)18-17-31-26-11-13-27(14-12-26)39(37,38)34-29-32-15-4-16-33-29/h1-16,28,31H,17-22H2,(H,32,33,34)/t28-/m1/s1
  • InChiKey: LFHZMPICRMXOHB-MUUNZHRXSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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 serine/threonine protein kinase 0.5156 0.4858 0.8315
Brugia malayi EGF-like domain containing protein 0.0337 0.0196 0.016
Trichomonas vaginalis CMGC family protein kinase 0.5156 0.4858 1
Loa Loa (eye worm) hypothetical protein 0.0337 0.0196 0.0196
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.5156 0.4858 0.5
Trichomonas vaginalis CMGC family protein kinase 0.5156 0.4858 1
Loa Loa (eye worm) kelch domain-containing protein family protein 0.1591 0.1408 0.1408
Loa Loa (eye worm) hypothetical protein 0.1591 0.1408 0.1408
Giardia lamblia Kinase, CMGC MAPK 0.5156 0.4858 1
Brugia malayi MAP kinase sur-1 0.5156 0.4858 0.4839
Brugia malayi hypothetical protein 0.1591 0.1408 0.1377
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.5156 0.4858 0.5
Loa Loa (eye worm) hypothetical protein 0.0337 0.0196 0.0196
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.5156 0.4858 0.5
Echinococcus granulosus mitogen activated protein kinase 3 0.5156 0.4858 0.6494
Trichomonas vaginalis CMGC family protein kinase 0.5156 0.4858 1
Echinococcus granulosus integrin beta 2 0.7756 0.7374 1
Echinococcus multilocularis mitogen activated protein kinase 0.5156 0.4858 0.6494
Brugia malayi EGF-like domain containing protein 0.0337 0.0196 0.016
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.5156 0.4858 1
Echinococcus multilocularis mitogen activated protein kinase 3 0.5156 0.4858 0.6494
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.5156 0.4858 0.5
Schistosoma mansoni integrin beta subunit 0.6165 0.5835 1
Trichomonas vaginalis CMGC family protein kinase 0.5156 0.4858 1
Brugia malayi EGF-like domain containing protein 0.0337 0.0196 0.016
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.5156 0.4858 0.5
Echinococcus multilocularis integrin beta 2 0.7756 0.7374 1
Loa Loa (eye worm) integrin alpha pat-2 0.0266 0.0126 0.0126
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.5156 0.4858 0.5
Trypanosoma brucei protein kinase, putative 0.5156 0.4858 0.5
Brugia malayi Kelch motif family protein 0.1591 0.1408 0.1377
Loa Loa (eye worm) hypothetical protein 0.0337 0.0196 0.0196
Onchocerca volvulus 0.0337 0.0196 0.5
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.5156 0.4858 0.4858
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.5156 0.4858 0.5
Echinococcus granulosus mitogen activated protein kinase 0.5156 0.4858 0.6494
Brugia malayi EGF-like domain containing protein 0.0337 0.0196 0.016
Loa Loa (eye worm) hypothetical protein 0.0337 0.0196 0.0196

Activities

No activities found for this compound.

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.