Detailed information for compound 932300

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 314.384 | Formula: C20H18N4
  • H donors: 0 H acceptors: 2 LogP: 3.61 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccnc(c1)/N=C\1/N(Cc2c1cccc2)c1nccc(c1)C
  • InChi: 1S/C20H18N4/c1-14-7-9-21-18(11-14)23-20-17-6-4-3-5-16(17)13-24(20)19-12-15(2)8-10-22-19/h3-12H,13H2,1-2H3/b23-20+
  • InChiKey: PKBQBGYFGSKDDH-BSYVCWPDSA-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
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.0049 0 0.5
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.0036 0.0036
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0049 0 0.5
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 0.0049 0 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily KQT 0.1305 0.4405 0.4405
Onchocerca volvulus Transient receptor potential cation channel trpm homolog 0.0049 0 0.5
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0076 0.0096 0.5
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.0036 0.3761
Echinococcus granulosus potassium voltage gated channel subfamily KQT 0.1305 0.4405 0.4405
Onchocerca volvulus Transient receptor potential cation channel trpm homolog 0.0049 0 0.5
Echinococcus multilocularis geminin 0.0165 0.0408 0.0408
Loa Loa (eye worm) hypothetical protein 0.0076 0.0096 0.0098
Schistosoma mansoni hypothetical protein 0.0165 0.0408 0.0408
Echinococcus multilocularis potassium voltage gated channel subfamily KQT 0.2901 1 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0076 0.0096 1
Schistosoma mansoni voltage-gated potassium channel KCNQ 0.2901 1 1
Schistosoma mansoni peptidase Clp (S14 family) 0.0076 0.0096 0.0096
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0076 0.0096 1
Loa Loa (eye worm) voltage-gated potassium channel 0.2852 0.9828 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0076 0.0096 1
Echinococcus multilocularis peptidase Clp (S14 family) 0.005 0.0004 0.0004
Loa Loa (eye worm) potassium voltage-gated channel subfamily Q member 5 0.1305 0.4405 0.4482
Onchocerca volvulus 0.0049 0 0.5
Brugia malayi Probable ClpP-like protease 0.0076 0.0096 0.0096
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0036 0.0036
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0076 0.0096 0.0096
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0076 0.0096 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0076 0.0096 0.5
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0076 0.0096 1
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.0049 0 0.5
Schistosoma mansoni hypothetical protein 0.0165 0.0408 0.0408
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0059 0.0036 1
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0076 0.0096 0.0096
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0076 0.0096 0.5
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0076 0.0096 0.5
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.0036 0.0036
Echinococcus granulosus peptidase Clp S14 family 0.005 0.0004 0.0004
Loa Loa (eye worm) hypothetical protein 0.1305 0.4405 0.4482
Echinococcus granulosus potassium channel KvQLT family member kqt 1 0.2901 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0036 0.0036
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0059 0.0036 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0076 0.0096 0.5
Loa Loa (eye worm) hypothetical protein 0.1305 0.4405 0.4482
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0049 0 0.5
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 0.0049 0 0.5
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0076 0.0096 0.5
Echinococcus granulosus geminin 0.0165 0.0408 0.0408

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.7 uM Antiproliferative activity against human MCF7 cells assessed as inhibition of cell proliferation after 72 hrs by MTT assay ChEMBL. 25282261
IC50 (functional) = 43.23 uM Antiproliferative activity against human HepG2 cells assessed as inhibition of cell proliferation after 72 hrs by MTT assay ChEMBL. 25282261

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 25282261

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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