Detailed information for compound 990297

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 402.32 | Formula: C20H21Cl2N5
  • H donors: 1 H acceptors: 3 LogP: 4.37 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cn1)c1c(C)c(nn1c1ncccc1Cl)CNC1CCCC1
  • InChi: 1S/C20H21Cl2N5/c1-13-17(12-24-15-5-2-3-6-15)26-27(20-16(21)7-4-10-23-20)19(13)14-8-9-18(22)25-11-14/h4,7-11,15,24H,2-3,5-6,12H2,1H3
  • InChiKey: DLZARUDZVNDGHQ-UHFFFAOYSA-N  

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 opiate receptor-like 1 Starlite/ChEMBL References
Homo sapiens potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) voltage and ligand gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus granulosus potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis growth hormone secretagogue receptor type 1 opiate receptor-like 1 370 aa 349 aa 22.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.028 0.2149
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0009 0.0013 0.0015
Toxoplasma gondii kinesin motor domain-containing protein 0.0175 0.1254 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.028 0.0267
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.028 0.2149
Schistosoma mansoni hypothetical protein 0.1173 0.8694 1
Plasmodium vivax kinesin-5 0.0175 0.1254 0.5
Schistosoma mansoni kinesin eg-5 0.0175 0.1254 0.1442
Giardia lamblia Kinesin-5 0.0175 0.1254 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.0044 0.005
Plasmodium falciparum kinesin-5 0.0175 0.1254 0.5
Echinococcus granulosus voltage gated potassium channel 0.0013 0.0044 0.0031
Echinococcus multilocularis voltage gated potassium channel 0.0013 0.0044 0.0031
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0013 0.0044 0.0031
Echinococcus multilocularis kinesin family 1 0.1348 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0009 0.0013 0.0015
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.031 0.0357
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.0044 0.005
Loa Loa (eye worm) hypothetical protein 0.0039 0.0236 0.1795
Entamoeba histolytica kinesin, putative 0.0175 0.1254 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.0258 1
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0009 0.0013 0.0015
Brugia malayi Kinesin motor domain containing protein 0.0175 0.1254 1
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0009 0.0013 0.0015
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0013 0.0044 0.0031
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0009 0.0013 0.0015
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.031 0.0357
Loa Loa (eye worm) hypothetical protein 0.0013 0.0044 0.0246
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.028 0.0267
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0009 0.0013 0.0015
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.0258 1
Loa Loa (eye worm) kinesin-like protein KLP2 0.0175 0.1254 1
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0013 0.0044 0.0246

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 11 nM Displacement of [125I]Tyr14-NC/OFQ from human ORL1 receptor ChEMBL. 19447610
IC50 (functional) = 12 nM Antagonist activity at ORL1 receptor expressed in CHO cells assessed as inhibition of NC/OFQ-stimulated [35S]GTPgammaS binding ChEMBL. 19447610
IC50 (binding) = 2700 nM Displacement of [35S]MK499 from human ERG expressed in HEK293 cells ChEMBL. 19447610

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

1 literature reference was collected for this gene.

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