Detailed information for compound 33231

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 436.934 | Formula: C24H25ClN4O2
  • H donors: 1 H acceptors: 3 LogP: 4.14 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)Cc1cc(nc(n1)N)C1CCN(CC1)C(=O)c1ccc(cc1)Cl
  • InChi: 1S/C24H25ClN4O2/c1-31-21-8-2-16(3-9-21)14-20-15-22(28-24(26)27-20)17-10-12-29(13-11-17)23(30)18-4-6-19(25)7-5-18/h2-9,15,17H,10-14H2,1H3,(H2,26,27,28)
  • InChiKey: QICUEFNLRXFCQX-UHFFFAOYSA-N  


Substructure search Similarity search

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
Plasmodium falciparum mitogen-activated protein kinase phosphatase 1, putative 0.0009 0 0.5
Trypanosoma brucei rhodanese-like domain containing protein, putative 0.0009 0 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0009 0 0.5
Leishmania major hypothetical protein, conserved 0.0009 0 0.5
Onchocerca volvulus 0.0121 1 1
Trichomonas vaginalis cdc25b, putative 0.0121 1 1
Trichomonas vaginalis m-phase inducer phosphatase, putative 0.0121 1 1
Trypanosoma brucei rhodanese-like domain containing protein, putative 0.0009 0 0.5
Trypanosoma cruzi As/Sb Reductase, putative 0.0009 0 0.5
Brugia malayi bZIP transcription factor family protein 0.0089 0.7168 0.7168
Trichomonas vaginalis mitotic inducer phosphatase CDC25, putative 0.0121 1 1
Mycobacterium tuberculosis Probable thiosulfate sulfurtransferase SseA (rhodanese) (thiosulfate cyanide transsulfurase) (thiosulfate thiotransferase) 0.0009 0 0.5
Trypanosoma brucei rhodanese-like domain containing protein, putative 0.0009 0 0.5
Wolbachia endosymbiont of Brugia malayi sulfurtransferase 0.0009 0 0.5
Leishmania major hypothetical protein, conserved 0.0009 0 0.5
Trichomonas vaginalis mitotic inducer phosphatase CDC25, putative 0.0121 1 1
Entamoeba histolytica rodhanase-like domain containing protein 0.0121 1 1
Echinococcus granulosus jun protein 0.0089 0.7168 0.7168
Mycobacterium tuberculosis Conserved hypothetical protein 0.0009 0 0.5
Toxoplasma gondii rhodanese family domain-containing protein 0.0009 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0009 0 0.5
Schistosoma mansoni hypothetical protein 0.0073 0.5666 0.5666
Mycobacterium tuberculosis Probable thiosulfate sulfurtransferase CysA2 (rhodanese-like protein) (thiosulfate cyanide transsulfurase) (thiosulfate thiotran 0.0009 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0112 0.9153 0.9153
Trichomonas vaginalis cdc25c, putative 0.0121 1 1
Trichomonas vaginalis m-phase inducer phosphatase, putative 0.0121 1 1
Echinococcus granulosus m phase inducer phosphatasecdc25 0.0121 1 1
Plasmodium vivax mitogen-activated protein kinase phosphatase 1, putative 0.0009 0 0.5
Trichomonas vaginalis mitotic inducer phosphatase CDC25, putative 0.0121 1 1
Onchocerca volvulus 0.0121 1 1
Mycobacterium tuberculosis Possible transcriptional regulatory protein (possibly ArsR-family) 0.0009 0 0.5
Mycobacterium tuberculosis Probable thiosulfate sulfurtransferase CysA3 (rhodanese-like protein) (thiosulfate cyanide transsulfurase) (thiosulfate thiotran 0.0009 0 0.5
Chlamydia trachomatis hypothetical protein 0.0009 0 0.5
Mycobacterium ulcerans molybdopterin biosynthesis-like protein MoeZ 0.0009 0 0.5
Echinococcus multilocularis jun protein 0.0089 0.7168 0.7168
Leishmania major hypothetical protein, conserved 0.0009 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0087 0.6948 0.6948
Brugia malayi Rhodanese-like domain containing protein 0.0121 1 1
Plasmodium falciparum rhodanese like protein, putative 0.0009 0 0.5
Mycobacterium tuberculosis Probable thiosulfate sulfurtransferase SseB 0.0009 0 0.5
Entamoeba histolytica rodhanase-like domain containing protein 0.0121 1 1
Trypanosoma cruzi rhodanese-like domain containing protein, putative 0.0009 0 0.5
Mycobacterium leprae PROBABLE THIOSULFATE SULFURTRANSFERASE CYSA2 (RHODANESE-LIKE PROTEIN) (THIOSULFATE CYANIDE TRANSSULFURASE) (THIOSULFATE THIOTRAN 0.0009 0 0.5
Trypanosoma brucei mercaptopyruvate sulfurtransferase, putative 0.0009 0 0.5
Leishmania major 3-mercaptopyruvate sulfurtransferase 0.0009 0 0.5
Leishmania major hypothetical protein, conserved 0.0009 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0121 1 1
Trypanosoma cruzi rhodanese-like domain containing protein, putative 0.0009 0 0.5
Trypanosoma cruzi rhodanese-like domain containing protein, putative 0.0009 0 0.5
Entamoeba histolytica rodhanase-like domain containing protein 0.0121 1 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0089 0.7168 0.7168
Trypanosoma cruzi As/Sb Reductase, putative 0.0009 0 0.5
Mycobacterium tuberculosis Conserved protein 0.0009 0 0.5
Giardia lamblia Thiosulfate sulfurtransferase 0.0009 0 0.5
Giardia lamblia Hypothetical protein 0.0009 0 0.5
Leishmania major hypothetical protein, unknown function 0.0009 0 0.5
Schistosoma mansoni jun-related protein 0.0073 0.5666 0.5666
Mycobacterium leprae Probable thiosulfate sulfurtransferase SseA (RHODANESE) (THIOSULFATE CYANIDE TRANSSULFURASE) (THIOSULFATE THIOTRANSFERASE) 0.0009 0 0.5
Trypanosoma cruzi rhodanese-like domain containing protein, putative 0.0009 0 0.5
Trypanosoma cruzi rhodanese-like domain containing protein, putative 0.0009 0 0.5
Giardia lamblia Dual specificity phosphatase Cdc25, putative 0.0009 0 0.5
Trypanosoma cruzi rhodanese-like domain containing protein, putative 0.0009 0 0.5
Mycobacterium tuberculosis Probable transcriptional regulatory protein 0.0009 0 0.5
Mycobacterium ulcerans thiosulfate sulfurtransferase, CysA2 0.0009 0 0.5
Brugia malayi hypothetical protein 0.007 0.5447 0.5447
Leishmania major hypothetical protein, conserved 0.0009 0 0.5
Mycobacterium leprae PROBABLE MOLYBDENUM COFACTOR BIOSYNTHESIS PROTEIN MOEB1 (MPT-SYNTHASE SULFURYLASE) (MOLYBDOPTERIN SYNTHASE SULPHURYLASE) 0.0009 0 0.5
Mycobacterium ulcerans thiosulfate sulfurtransferase SseA 0.0009 0 0.5
Trypanosoma cruzi mercaptopyruvate sulfurtransferase, putative 0.0009 0 0.5
Leishmania major As/Sb Reductase 0.0009 0 0.5
Onchocerca volvulus 0.0121 1 1
Mycobacterium tuberculosis Probable molybdenum cofactor biosynthesis protein MoeB2 (MPT-synthase sulfurylase) (molybdopterin synthase sulphurylase) 0.0009 0 0.5
Onchocerca volvulus 0.007 0.5447 0.5447
Trypanosoma brucei rhodanese-like domain containing protein, putative 0.0009 0 0.5
Plasmodium vivax rhodanese like protein, putative 0.0009 0 0.5
Trypanosoma cruzi rhodanese-like domain containing protein, putative 0.0009 0 0.5
Trypanosoma cruzi rhodanese-like domain containing protein, putative 0.0009 0 0.5
Schistosoma mansoni m-phase inducer phosphatase(cdc25) 0.0121 1 1
Onchocerca volvulus 0.0121 1 1
Mycobacterium ulcerans hypothetical protein 0.0009 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0112 0.9153 0.9153
Echinococcus multilocularis m phase inducer phosphatase(cdc25) 0.0121 1 1
Leishmania major hypothetical protein, conserved 0.0009 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0009 0 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0089 0.7168 0.7168
Trypanosoma cruzi rhodanese-like domain containing protein, putative 0.0009 0 0.5
Trichomonas vaginalis cdc25b, putative 0.0121 1 1
Loa Loa (eye worm) hypothetical protein 0.0121 1 1
Giardia lamblia Hypothetical protein 0.0009 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.6 uM Ability of the compound to inhibit tumor necrosis factor-alpha (TNF-alpha) production in mouse macrophages stimulated with LPS ChEMBL. 10890155
IC50 (functional) = 0.6 uM Ability of the compound to inhibit tumor necrosis factor-alpha (TNF-alpha) production in mouse macrophages stimulated with LPS ChEMBL. 10890155

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 10890155

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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