Detailed information for compound 69571

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 417.904 | Formula: C22H25ClFN3O2
  • H donors: 2 H acceptors: 1 LogP: 3.76 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(N)c(cc1C(=O)NC1CCN2C(C1)CC(C2)c1ccc(cc1)F)Cl
  • InChi: 1S/C22H25ClFN3O2/c1-29-21-11-20(25)19(23)10-18(21)22(28)26-16-6-7-27-12-14(8-17(27)9-16)13-2-4-15(24)5-3-13/h2-5,10-11,14,16-17H,6-9,12,25H2,1H3,(H,26,28)
  • InChiKey: AORBODFCLVZZFJ-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
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0056 0.0029 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.0468 0.5
Onchocerca volvulus 0.0056 0.0029 0.5
Loa Loa (eye worm) hypothetical protein 0.0056 0.0029 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.0029 1
Loa Loa (eye worm) ACC-1 protein 0.0056 0.0029 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.0029 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0056 0.0029 1
Onchocerca volvulus 0.0056 0.0029 0.5
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0063 0.0468 0.5
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0056 0.0029 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.0029 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.0029 1
Brugia malayi Cation transporter family protein 0.0056 0.0029 1
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0056 0.0029 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0063 0.0468 0.044
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.0468 0.5
Loa Loa (eye worm) hypothetical protein 0.0056 0.0029 1
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0056 0.0029 1
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.0468 0.0703
Schistosoma mansoni hypothetical protein 0.015 0.6271 1
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0056 0.0029 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0056 0.0029 1
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0056 0.0029 1
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0056 0.0029 1
Onchocerca volvulus 0.0056 0.0029 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.0468 0.0703
Loa Loa (eye worm) hypothetical protein 0.0056 0.0029 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0056 0.0029 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.0029 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.0029 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.0468 0.5
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0056 0.0029 1
Brugia malayi Cation transporter family protein 0.0056 0.0029 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.0029 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.0029 1
Brugia malayi Cation transporter family protein 0.0056 0.0029 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.0029 1
Onchocerca volvulus Putative nachr subunit 0.0056 0.0029 0.5
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0056 0.0029 1
Brugia malayi excitatory GABA receptor EXP-1A 0.0056 0.0029 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0056 0.0029 1
Echinococcus multilocularis hedgehog 0.0206 1 1
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0056 0.0029 1
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0056 0.0029 1
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0056 0.0029 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.0029 1
Loa Loa (eye worm) ACC-1 protein 0.0056 0.0029 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0056 0.0029 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0063 0.0468 0.044
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0056 0.0029 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.0029 1
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0056 0.0029 1
Loa Loa (eye worm) LGC-31 protein 0.0056 0.0029 1
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0056 0.0029 1
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0056 0.0029 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.0029 1
Toxoplasma gondii aldehyde dehydrogenase 0.0063 0.0468 0.5
Loa Loa (eye worm) hypothetical protein 0.0056 0.0029 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.0029 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0063 0.0468 0.5
Onchocerca volvulus 0.0056 0.0029 0.5
Onchocerca volvulus 0.0056 0.0029 0.5
Onchocerca volvulus 0.0056 0.0029 0.5
Loa Loa (eye worm) hypothetical protein 0.0056 0.0029 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0056 0.0029 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.0029 1

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 0.015 mg kg-1 Evaluated for the antagonism of apomorphine-induced climbing behavior in mice (sc) ChEMBL. 2900897
ED50 (functional) = 0.015 mg kg-1 Evaluated for the antagonism of apomorphine-induced climbing behavior in mice (sc) ChEMBL. 2900897
LAD (functional) 0 mg kg-1 Evaluated for lowest active dose (LAD) for (gastric prokinetic activity) stimulation of intragastric pressure (IGP) in rats (sc); Not tested ChEMBL. 2900897

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.

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