Detailed information for compound 236262

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 316.819 | Formula: C16H24ClFNO2-
  • H donors: 0 H acceptors: 1 LogP: 4.02 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(CCOC(=O)C(c1ccccc1)(CF)C)CC.[Cl-]
  • InChi: 1S/C16H24FNO2.ClH/c1-4-18(5-2)11-12-20-15(19)16(3,13-17)14-9-7-6-8-10-14;/h6-10H,4-5,11-13H2,1-3H3;1H/p-1
  • InChiKey: YZXRSMKIGLRIAB-UHFFFAOYSA-M  


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
Toxoplasma gondii thioredoxin reductase 0.0098 0.0312 0.1215
Trichomonas vaginalis esterase, putative 0.0041 0 0.5
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0041 0 0.5
Leishmania major trypanothione reductase 0.0098 0.0312 0.1215
Plasmodium vivax telomerase reverse transcriptase, putative 0.0506 0.2565 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0098 0.0312 0.2531
Trypanosoma brucei trypanothione reductase 0.0098 0.0312 0.1215
Trypanosoma cruzi trypanothione reductase, putative 0.0098 0.0312 0.1215
Plasmodium vivax glutathione reductase, putative 0.0098 0.0312 0.1215
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0248 0.1142 0.9268
Brugia malayi Thioredoxin reductase 0.0098 0.0312 0.0433
Leishmania major telomerase reverse transcriptase, putative 0.0506 0.2565 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0223 0.1004 0.8151
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0248 0.1142 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0041 0 0.5
Mycobacterium tuberculosis Probable dehydrogenase 0.0223 0.1004 0.8151
Giardia lamblia Telomerase catalytic subunit 0.0506 0.2565 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0 0.5
Echinococcus granulosus thioredoxin glutathione reductase 0.0099 0.0315 0.0759
Mycobacterium ulcerans lipase LipD 0.0041 0 0.5
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0248 0.1142 0.9268
Mycobacterium ulcerans esterase/lipase LipP 0.0041 0 0.5
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0223 0.1004 0.8795
Echinococcus multilocularis thioredoxin glutathione reductase 0.0099 0.0315 0.0759
Mycobacterium ulcerans beta-lactamase 0.0041 0 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0265 0.1232 1
Mycobacterium ulcerans hypothetical protein 0.0041 0 0.5
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0223 0.1004 0.8151
Trypanosoma brucei telomerase reverse transcriptase 0.0506 0.2565 1
Echinococcus granulosus microtubule associated protein 2 0.0794 0.4153 1
Echinococcus multilocularis microtubule associated protein 2 0.0794 0.4153 1
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0506 0.2565 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0041 0 0.5
Toxoplasma gondii RNA-directed DNA polymerase 0.0506 0.2565 1
Brugia malayi glutathione reductase 0.0098 0.0312 0.0433
Brugia malayi Telomerase reverse transcriptase 0.1348 0.7206 1
Plasmodium falciparum telomerase reverse transcriptase 0.0506 0.2565 1
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0506 0.2565 1
Mycobacterium tuberculosis Probable reductase 0.0223 0.1004 0.8151
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0223 0.1004 0.8151
Schistosoma mansoni microtubule-associated protein tau 0.0794 0.4153 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0248 0.1142 0.9268
Loa Loa (eye worm) thioredoxin reductase 0.0098 0.0312 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0223 0.1004 0.8151
Loa Loa (eye worm) glutathione reductase 0.0098 0.0312 1
Plasmodium vivax thioredoxin reductase, putative 0.0098 0.0312 0.1215

Activities

Activity type Activity value Assay description Source Reference
ID50 (functional) = 0.000000301 M Antispasmodic activity was calculated as molar concentration of antagonist that inhibited 50% of a standard contraction response from isolated rat ileum preparation ChEMBL. 3806623
ID50 (functional) = 4.11 M Ability to inhibit 50% standard contraction response of the guinea pig ileal tissue was measured with increasing concentrations of Acetylcholine (ACh) in the tissue bath ChEMBL. 3806623
Inhibition (functional) = 15.7 % Antispasmodic activity was measured as microM) ChEMBL. 3806623
Inhibition (functional) = 24 % Antispasmodic activity was measured as microM) ChEMBL. 3806623
Inhibition (functional) = 35.7 % Antispasmodic activity was measured as microM) ChEMBL. 3806623
pA2 (functional) = 6.52 Antispasmodic activity calculated as ability of compound to block ACh-induced contractionsof the ileum and expressed as pA2 ChEMBL. 3806623
Relative potency (functional) = 1.04 Relative potency of the compound was determined with respect to (+/-)-3-Hydroxy-2-methyl-2-phenyl-propionic acid 2-diethylamino-ethyl ester in isolated rat ileum preparation ChEMBL. 3806623

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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