Detailed information for compound 1621385

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 264.365 | Formula: C18H20N2
  • H donors: 0 H acceptors: 1 LogP: 5.27 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCc1nc2n(c1Cc1ccccc1)cc(cc2)C
  • InChi: 1S/C18H20N2/c1-3-7-16-17(12-15-8-5-4-6-9-15)20-13-14(2)10-11-18(20)19-16/h4-6,8-11,13H,3,7,12H2,1-2H3
  • InChiKey: CCELOXDEEWCPNW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens breast cancer 1, early onset Starlite/ChEMBL No references

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 DNA ligase IV 0.0012 0.0536 0.0722
Echinococcus multilocularis smad 0.001 0.0389 0.0523
Brugia malayi DKFZp564C0469 protein 0.0012 0.0536 0.0536
Loa Loa (eye worm) hypothetical protein 0.0012 0.0536 0.0536
Trichomonas vaginalis CMGC family protein kinase 0.0108 0.743 1
Brugia malayi MH1 domain containing protein 0.0005 0.0075 0.0075
Echinococcus granulosus ubiquitin specific protease 41 0.0037 0.2331 0.3137
Schistosoma mansoni serine/threonine protein kinase 0.0108 0.743 1
Mycobacterium ulcerans NAD-dependent DNA ligase LigA 0.0012 0.0536 0.5
Echinococcus granulosus mitogen activated protein kinase 3 0.0108 0.743 1
Echinococcus granulosus Smad4 0.001 0.0389 0.0523
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0037 0.2331 0.2603
Brugia malayi hypothetical protein 0.0012 0.0536 0.0536
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0037 0.2331 0.3137
Echinococcus multilocularis replication factor c subunit 1 0.0012 0.0536 0.0722
Schistosoma mansoni Smad4 0.001 0.0389 0.0523
Echinococcus multilocularis Smad4 0.001 0.0389 0.0523
Echinococcus granulosus mothers against decapentaplegic 5 0.001 0.0389 0.0523
Brugia malayi Smad1 0.001 0.0389 0.0389
Echinococcus multilocularis nibrin 0.0012 0.0536 0.0722
Brugia malayi topoisomerase 0.0012 0.0536 0.0536
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0108 0.743 1
Echinococcus granulosus replication factor c subunit 1 0.0012 0.0536 0.0722
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0037 0.2331 1
Brugia malayi Pax transcription activation domain interacting protein 0.0012 0.0536 0.0536
Giardia lamblia Kinase, CMGC MAPK 0.0108 0.743 1
Loa Loa (eye worm) MH1 domain-containing protein 0.001 0.0389 0.0389
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0037 0.2331 0.3137
Echinococcus granulosus nibrin 0.0012 0.0536 0.0722
Loa Loa (eye worm) hypothetical protein 0.0012 0.0536 0.0536
Schistosoma mansoni TGF-beta signal transducer Smad2 0.001 0.0389 0.0523
Plasmodium falciparum replication factor C subunit 1, putative 0.0012 0.0536 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.001 0.0389 0.0389
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0108 0.743 1
Schistosoma mansoni smad1 5 8 and 0.001 0.0389 0.0523
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0037 0.2331 0.2603
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0037 0.2331 0.2331
Brugia malayi MH1 domain containing protein 0.0005 0.0075 0.0075
Schistosoma mansoni smad 0.001 0.0389 0.0523
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0037 0.2331 0.3137
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0108 0.743 1
Trypanosoma brucei protein kinase, putative 0.0108 0.743 1
Schistosoma mansoni chromosome transmission fidelity factor 0.0012 0.0536 0.0722
Loa Loa (eye worm) nuclear factor I 0.0005 0.0075 0.0075
Loa Loa (eye worm) hypothetical protein 0.0012 0.0536 0.0536
Loa Loa (eye worm) Smad1 0.001 0.0389 0.0389
Loa Loa (eye worm) hypothetical protein 0.0012 0.0536 0.0536
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0108 0.743 0.743
Loa Loa (eye worm) hypothetical protein 0.0005 0.0075 0.0075
Brugia malayi MH2 domain containing protein 0.001 0.0389 0.0389
Brugia malayi hypothetical protein 0.0012 0.0536 0.0536
Loa Loa (eye worm) hypothetical protein 0.0012 0.0536 0.0536
Echinococcus multilocularis mitogen activated protein kinase 0.0108 0.743 1
Plasmodium vivax replication factor C subunit 1, putative 0.0012 0.0536 0.5
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0108 0.743 1
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0108 0.743 1
Brugia malayi MH1 domain containing protein 0.001 0.0389 0.0389
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0108 0.743 1
Trichomonas vaginalis CMGC family protein kinase 0.0108 0.743 1
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0037 0.2331 0.2603
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0037 0.2331 0.2603
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0037 0.2331 0.3137
Wolbachia endosymbiont of Brugia malayi NAD-dependent DNA ligase, Lig 0.0012 0.0536 0.5
Brugia malayi MH2 domain containing protein 0.001 0.0389 0.0389
Trichomonas vaginalis CMGC family protein kinase 0.0108 0.743 1
Echinococcus multilocularis mitogen activated protein kinase 3 0.0108 0.743 1
Echinococcus multilocularis mothers against decapentaplegic 5 0.001 0.0389 0.0523
Brugia malayi MH1 domain containing protein 0.001 0.0389 0.0389
Brugia malayi ATP dependent DNA ligase C terminal region family protein 0.0012 0.0536 0.0536
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0037 0.2331 0.3137
Schistosoma mansoni topbp1 0.0012 0.0536 0.0722
Echinococcus multilocularis TGF beta signal transducer SmadC 0.001 0.0389 0.0523
Brugia malayi MAP kinase sur-1 0.0108 0.743 0.743
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0108 0.743 1
Schistosoma mansoni smad1 5 8 and 0.001 0.0389 0.0523
Loa Loa (eye worm) hypothetical protein 0.0037 0.2331 0.2331
Treponema pallidum DNA ligase (lig) 0.0012 0.0536 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.0536 0.0536
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0037 0.2331 0.2603
Onchocerca volvulus 0.0012 0.0536 1
Mycobacterium leprae PROBABLE DNA LIGASE [NAD DEPENDENT] LIGA (POLYDEOXYRIBONUCLEOTIDE SYNTHASE [NAD+]) 0.0012 0.0536 0.5
Echinococcus granulosus smad 0.001 0.0389 0.0523
Schistosoma mansoni topbp1 0.0012 0.0536 0.0722
Echinococcus granulosus TGF beta signal transducer SmadC 0.001 0.0389 0.0523
Schistosoma mansoni smad1 5 8 and 0.001 0.0389 0.0523
Trichomonas vaginalis conserved hypothetical protein 0.0037 0.2331 0.2603
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0037 0.2331 0.2603
Chlamydia trachomatis DNA ligase 0.0012 0.0536 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0108 0.743 1
Echinococcus multilocularis ubiquitin specific protease 41 0.0037 0.2331 0.3137
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0037 0.2331 0.3137
Echinococcus granulosus mitogen activated protein kinase 0.0108 0.743 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0108 0.743 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 6.3096 uM PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference

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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