Detailed information for compound 918565

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 329.781 | Formula: C17H16ClN3O2
  • H donors: 0 H acceptors: 2 LogP: 3.85 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)CN(c1nc(Cl)nc(c1)c1ccco1)C
  • InChi: 1S/C17H16ClN3O2/c1-21(11-12-5-7-13(22-2)8-6-12)16-10-14(19-17(18)20-16)15-4-3-9-23-15/h3-10H,11H2,1-2H3
  • InChiKey: DQMXYADLXCUHNB-UHFFFAOYSA-N  

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
Loa Loa (eye worm) hypothetical protein 0.00659594 0.0180111 0.0180111
Onchocerca volvulus 0.00659594 0.0180111 1
Echinococcus multilocularis glycine receptor subunit beta 0.00659594 0.0180111 0.5
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.00659594 0.0180111 0.0180111
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.00659594 0.0180111 0.5
Loa Loa (eye worm) hypothetical protein 0.00659594 0.0180111 0.0180111
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.00659594 0.0180111 0.0180111
Loa Loa (eye worm) hypothetical protein 0.0894612 0.965221 0.965221
Loa Loa (eye worm) hypothetical protein 0.00659594 0.0180111 0.0180111
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.00659594 0.0180111 0.0180111
Loa Loa (eye worm) hypothetical protein 0.00659594 0.0180111 0.0180111
Onchocerca volvulus 0.0399 0 0.5
Loa Loa (eye worm) hypothetical protein 0.00659594 0.0180111 0.0180111
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.00659594 0.0180111 0.0180111
Echinococcus granulosus glycine receptor subunit beta 0.00659594 0.0180111 0.5
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.00659594 0.0180111 0.0180111
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.00659594 0.0180111 0.5
Echinococcus granulosus glycine receptor subunit alpha 1 0.00659594 0.0180111 0.5
Echinococcus multilocularis glycine receptor subunit beta 0.00659594 0.0180111 0.5
Echinococcus multilocularis nAChR subunit 0.00659594 0.0180111 0.5
Loa Loa (eye worm) hypothetical protein 0.00659594 0.0180111 0.0180111
Brugia malayi Cation transporter family protein 0.00659594 0.0180111 0.0180111
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.00659594 0.0180111 0.5
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.00659594 0.0180111 0.5
Echinococcus multilocularis glycine receptor subunit alpha 1 0.00659594 0.0180111 0.5
Onchocerca volvulus 0.00659594 0.0180111 1
Echinococcus granulosus glycine receptor subunit alpha 1 0.00659594 0.0180111 0.5
Loa Loa (eye worm) hypothetical protein 0.00659594 0.0180111 0.0180111
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0925038 1 1
Loa Loa (eye worm) ACC-1 protein 0.00659594 0.0180111 0.0180111
Echinococcus multilocularis glycine receptor subunit alpha 1 0.00659594 0.0180111 0.5
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.00659594 0.0180111 0.5
Onchocerca volvulus 0.00659594 0.0180111 1
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.00659594 0.0180111 0.5
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0925 0.737 1
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.00659594 0.0180111 0.5
Brugia malayi Cation transporter family protein 0.00659594 0.0180111 0.0180111
Onchocerca volvulus 0.00659594 0.0180111 1
Onchocerca volvulus 0.0399 0 0.5
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.00659594 0.0180111 0.0180111
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.00659594 0.0180111 0.5
Loa Loa (eye worm) hypothetical protein 0.00659594 0.0180111 0.0180111
Loa Loa (eye worm) hypothetical protein 0.00659594 0.0180111 0.0180111
Loa Loa (eye worm) hypothetical protein 0.0925038 1 1
Onchocerca volvulus 0.0399 0 0.5
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.00659594 0.0180111 0.0180111
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.00659594 0.0180111 0.0180111
Loa Loa (eye worm) hypothetical protein 0.0925 0.737 1
Echinococcus granulosus glycine receptor subunit beta 0.00659594 0.0180111 0.5
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.00659594 0.0180111 0.0180111
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.00659594 0.0180111 0.0180111
Schistosoma mansoni tyrosinase precursor 0.0388024 0.386155 1
Echinococcus granulosus nAChR subunit 0.00659594 0.0180111 0.5
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.00659594 0.0180111 0.0180111
Onchocerca volvulus Putative nachr subunit 0.00659594 0.0180111 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.00659594 0.0180111 0.0180111
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.00659594 0.0180111 0.0180111
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.00659594 0.0180111 0.5
Loa Loa (eye worm) hypothetical protein 0.00659594 0.0180111 0.0180111
Loa Loa (eye worm) hypothetical protein 0.00659594 0.0180111 0.0180111
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.00659594 0.0180111 0.5
Loa Loa (eye worm) LGC-31 protein 0.00659594 0.0180111 0.0180111
Loa Loa (eye worm) hypothetical protein 0.00659594 0.0180111 0.0180111
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.00659594 0.0180111 0.0180111
Loa Loa (eye worm) hypothetical protein 0.00659594 0.0180111 0.0180111
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.00659594 0.0180111 0.5
Brugia malayi excitatory GABA receptor EXP-1A 0.00659594 0.0180111 0.0180111
Schistosoma mansoni tyrosinase precursor 0.1113 1 0.5
Onchocerca volvulus 0.00659594 0.0180111 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.00659594 0.0180111 0.0180111
Echinococcus granulosus glycine receptor subunit alpha 1 0.00659594 0.0180111 0.5
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.00659594 0.0180111 0.0180111
Onchocerca volvulus 0.00659594 0.0180111 1
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.00659594 0.0180111 0.5
Loa Loa (eye worm) hypothetical protein 0.00659594 0.0180111 0.0180111
Loa Loa (eye worm) hypothetical protein 0.00659594 0.0180111 0.0180111
Loa Loa (eye worm) hypothetical protein 0.00659594 0.0180111 0.0180111
Loa Loa (eye worm) hypothetical protein 0.00659594 0.0180111 0.0180111
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.00659594 0.0180111 0.0180111
Onchocerca volvulus 0.0399 0 0.5
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.00659594 0.0180111 0.5
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.00659594 0.0180111 0.0180111
Loa Loa (eye worm) hypothetical protein 0.00659594 0.0180111 0.0180111
Loa Loa (eye worm) ACC-1 protein 0.00659594 0.0180111 0.0180111
Echinococcus multilocularis glycine receptor subunit alpha 1 0.00659594 0.0180111 0.5
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.00659594 0.0180111 0.0180111
Schistosoma mansoni tyrosinase precursor 0.0388024 0.386155 1
Brugia malayi Cation transporter family protein 0.00659594 0.0180111 0.0180111
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.00659594 0.0180111 0.0180111
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.00659594 0.0180111 0.5
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.00659594 0.0180111 0.0180111
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.00659594 0.0180111 0.5
Loa Loa (eye worm) hypothetical protein 0.0895 0.6944 0.9421

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1.4 ug ml-1 Antimycobacterial activity against Mycobacterium tuberculosis H37Rv by twofold dilution method ChEMBL. 20488716
IC90 (functional) = 3 ug ml-1 Antimycobacterial activity against Mycobacterium tuberculosis H37Rv by twofold dilution method ChEMBL. 20488716

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mycobacterium tuberculosis ChEMBL23 20488716

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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