Detailed information for compound 269921

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 385.432 | Formula: C21H24FN3O3
  • H donors: 1 H acceptors: 3 LogP: 1.27 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1[C@@H]2CCC1CN(CC2)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O
  • InChi: 1S/C21H24FN3O3/c1-23-12-2-5-14(23)10-24(7-6-12)19-9-18-15(8-17(19)22)20(26)16(21(27)28)11-25(18)13-3-4-13/h8-9,11-14H,2-7,10H2,1H3,(H,27,28)/t12-,14?/m1/s1
  • InChiKey: SZZGPPLXAUEWHX-PUODRLBUSA-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
Loa Loa (eye worm) integrin alpha pat-2 0.2259 0.7423 0.7423
Schistosoma mansoni integrin alpha 0.1465 0.467 0.7921
Loa Loa (eye worm) hypothetical protein 0.1108 0.3431 0.3431
Echinococcus granulosus integrin alpha ps 0.0657 0.1865 0.1792
Brugia malayi Integrin alpha cytoplasmic region family protein 0.1108 0.3431 0.3431
Loa Loa (eye worm) hypothetical protein 0.0342 0.0772 0.0772
Loa Loa (eye worm) follicle stimulating hormone receptor 0.024 0.0418 0.0418
Loa Loa (eye worm) integrin beta-2 0.3001 1 1
Brugia malayi Kelch motif family protein 0.0456 0.1168 0.1168
Echinococcus multilocularis integrin beta 2 0.2223 0.7301 1
Loa Loa (eye worm) kelch domain-containing protein family protein 0.0456 0.1168 0.1168
Onchocerca volvulus Huntingtin homolog 0.0119 0 0.5
Schistosoma mansoni integrin beta subunit 0.1767 0.5718 1
Echinococcus granulosus integrin alpha 3 0.1123 0.3483 0.4236
Echinococcus granulosus microtubule associated protein 2 0.0669 0.1908 0.1858
Echinococcus multilocularis integrin alpha ps 0.0657 0.1865 0.1792
Schistosoma mansoni microtubule-associated protein tau 0.0669 0.1908 0.2441
Echinococcus multilocularis integrin alpha 3 0.1123 0.3483 0.4236
Onchocerca volvulus Huntingtin homolog 0.0119 0 0.5
Schistosoma mansoni integrin alpha-ps 0.0657 0.1865 0.2355
Loa Loa (eye worm) hypothetical protein 0.0808 0.2391 0.2391
Echinococcus multilocularis integrin alpha ps 0.0657 0.1865 0.1792
Brugia malayi follicle stimulating hormone receptor 0.024 0.0418 0.0418
Brugia malayi hypothetical protein 0.0456 0.1168 0.1168
Brugia malayi Integrin alpha pat-2 precursor 0.1465 0.467 0.467
Loa Loa (eye worm) hypothetical protein 0.0315 0.0678 0.0678
Loa Loa (eye worm) hypothetical protein 0.0456 0.1168 0.1168
Schistosoma mansoni integrin alpha-ps 0.0342 0.0772 0.0187
Loa Loa (eye worm) hypothetical protein 0.115 0.3577 0.3577
Echinococcus granulosus integrin beta 2 0.2223 0.7301 1
Echinococcus multilocularis microtubule associated protein 2 0.0669 0.1908 0.1858

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 0.05 ug ml-1 In vitro antibacterial activity against aerobically grown Pasteurella multocida (59A006) ChEMBL. 1311762
MIC (functional) = 0.2 ug ml-1 In vitro antibacterial activity against Aerobically grown Pasteurella haemolytica (59B018) ChEMBL. 1311762
MIC (functional) = 0.2 ug ml-1 In vitro antibacterial activity against anaerobically grown Actinobacillus pleuropneumoniae (54B004) ChEMBL. 1311762
MIC (functional) = 0.2 ug ml-1 In vitro antibacterial activity against anaerobically grown Clostridium perfringens (10A009) ChEMBL. 1311762
MIC (functional) = 0.39 ug ml-1 In vitro antibacterial activity against aerobically grown Escherichia coli (51A538) ChEMBL. 1311762
MIC (functional) = 0.39 ug ml-1 In vitro antibacterial activity against aerobically grown Salmonella choleraesuis (58B015) ChEMBL. 1311762
MIC (functional) = 0.39 ug ml-1 In vitro antibacterial activity against aerobically grown Staphylococcus aureus (54B004) ChEMBL. 1311762
MIC (functional) = 0.39 ug ml-1 In vitro antibacterial activity against aerobically grown Escherichia coli (51A538) ChEMBL. 1311762
MIC (functional) > 1.56 ug ml-1 In vitro antibacterial activity against aerobically grown Bordetella bronchiseptica (73A009) ChEMBL. 1311762
MIC (functional) = 1.56 ug ml-1 In vitro evaluation for antibacterial activity against anaerobically grown Treponema hyodysenteriae (94A007) ChEMBL. 1311762
MIC (functional) = 3.12 ug ml-1 E. coli DNA cleavage endpoint value which is the minimum amount required (in micro g/mL) to induce detectable cleavage of supercoiled pBR322 substrate to linear form (gyrase) ChEMBL. 1311762
MIC (functional) = 3.12 ug ml-1 E. coli DNA cleavage endpoint value which is the minimum amount required (in micro g/mL) to induce detectable cleavage of supercoiled pBR322 substrate to linear form (gyrase) ChEMBL. 1311762
MIC (functional) = 3.13 ug ml-1 In vitro antibacterial activity against anaerobically grown Actinomyces pyogenes (14D002) ChEMBL. 1311762
MIC (functional) = 3.13 ug ml-1 In vitro antibacterial activity against anaerobically grown Bacteroides vulgatus (78D029) ChEMBL. 1311762
PD50 (functional) = 0.43 mg kg-1 In vivo protective dose of the compound was evaluated against Pasteurella multocida (59A006) in mouse(sc) ChEMBL. 1311762

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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