Detailed information for compound 1526734

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 539.552 | Formula: C28H30FN3O7
  • H donors: 6 H acceptors: 7 LogP: 2.07 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 3
  • SMILES: CCNCc1ccc2c(c1)c(O)c1c(c2F)C[C@@H]2C(=C(O)[C@]3([C@@H](C2)[C@H](N(C)C)C(=C(C3=O)C(=O)N)O)O)C1=O
  • InChi: 1S/C28H30FN3O7/c1-4-31-10-11-5-6-13-14(7-11)22(33)18-15(20(13)29)8-12-9-16-21(32(2)3)24(35)19(27(30)38)26(37)28(16,39)25(36)17(12)23(18)34/h5-7,12,16,21,31,33,35-36,39H,4,8-10H2,1-3H3,(H2,30,38)/t12-,16-,21-,28-/m0/s1
  • InChiKey: MSBIZWQTNWGGOO-IVQLTOCRSA-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
Echinococcus granulosus acetylcholinesterase 0.2835 1 1
Schistosoma mansoni tyrosine kinase 0.0747 0.2106 0.2106
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0479 0.1092 0.5
Loa Loa (eye worm) hypothetical protein 0.0479 0.1092 0.1092
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0479 0.1092 0.5
Loa Loa (eye worm) carboxylesterase 0.0479 0.1092 0.1092
Mycobacterium ulcerans carboxylesterase, LipT 0.0479 0.1092 0.5
Loa Loa (eye worm) hypothetical protein 0.0227 0.0138 0.0138
Loa Loa (eye worm) hypothetical protein 0.0479 0.1092 0.1092
Loa Loa (eye worm) hypothetical protein 0.0479 0.1092 0.1092
Schistosoma mansoni tyrosine kinase 0.1221 0.3899 0.3899
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.2835 1 1
Echinococcus multilocularis para nitrobenzyl esterase 0.0479 0.1092 0.0967
Echinococcus multilocularis acetylcholinesterase 0.2835 1 1
Loa Loa (eye worm) TK/INSR protein kinase 0.0747 0.2106 0.2106
Loa Loa (eye worm) hypothetical protein 0.0479 0.1092 0.1092
Mycobacterium tuberculosis Carboxylesterase LipT 0.0479 0.1092 0.5
Echinococcus granulosus insulin receptor 0.0747 0.2106 0.2106
Loa Loa (eye worm) carboxylesterase 0.2835 1 1
Echinococcus multilocularis epidermal growth factor receptor 0.2311 0.8017 0.7989
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0479 0.1092 0.1092
Schistosoma mansoni neuroligin 3 (S09 family) 0.0479 0.1092 0.1092
Brugia malayi Protein kinase domain containing protein 0.0747 0.2106 0.1138
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0747 0.2106 0.2106
Echinococcus multilocularis BC026374 protein (S09 family) 0.0479 0.1092 0.0967
Onchocerca volvulus Tyrosine kinase homolog 0.2189 0.7557 1
Echinococcus granulosus neuroligin 0.0479 0.1092 0.1092
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0479 0.1092 0.0967
Loa Loa (eye worm) hypothetical protein 0.0479 0.1092 0.1092
Echinococcus granulosus epidermal growth factor receptor 0.2311 0.8017 0.8017
Schistosoma mansoni tyrosine kinase 0.2311 0.8017 0.8017
Schistosoma mansoni tyrosine kinase 0.0747 0.2106 0.2106
Schistosoma mansoni tyrosine kinase 0.1247 0.3998 0.3998
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.1247 0.3998 0.3998
Schistosoma mansoni BC026374 protein (S09 family) 0.0479 0.1092 0.1092
Onchocerca volvulus 0.2126 0.732 0.9634
Echinococcus granulosus carboxylesterase 5A 0.2835 1 1
Schistosoma mansoni tyrosine kinase 0.1221 0.3899 0.3899
Loa Loa (eye worm) acetylcholinesterase 1 0.2835 1 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.2342 0.8137 0.7909
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0479 0.1092 0.1092
Loa Loa (eye worm) hypothetical protein 0.2835 1 1
Loa Loa (eye worm) carboxylesterase 0.0479 0.1092 0.1092
Echinococcus multilocularis carboxylesterase 5A 0.2835 1 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0479 0.1092 0.1092
Schistosoma mansoni acetylcholinesterase 0.0479 0.1092 0.1092
Schistosoma mansoni tyrosine kinase 0.1247 0.3998 0.3998
Loa Loa (eye worm) hypothetical protein 0.0479 0.1092 0.1092
Loa Loa (eye worm) TK/KIN16 protein kinase 0.2342 0.8137 0.8137
Brugia malayi Furin-like cysteine rich region family protein 0.2311 0.8017 0.7774
Echinococcus multilocularis 0.0711 0.197 0.1857
Echinococcus granulosus para nitrobenzyl esterase 0.0479 0.1092 0.1092
Loa Loa (eye worm) hypothetical protein 0.0227 0.0138 0.0138
Schistosoma mansoni gliotactin 0.0479 0.1092 0.1092
Trichomonas vaginalis spcc417.12 protein, putative 0.0479 0.1092 0.5
Echinococcus granulosus roundabout 2 0.0227 0.0138 0.0138
Loa Loa (eye worm) hypothetical protein 0.2835 1 1
Echinococcus multilocularis acetylcholinesterase 0.2835 1 1
Loa Loa (eye worm) TK/EGFR protein kinase 0.2311 0.8017 0.8017
Echinococcus multilocularis insulin receptor 0.0747 0.2106 0.1996
Echinococcus granulosus acetylcholinesterase 0.2835 1 1
Brugia malayi Carboxylesterase family protein 0.2835 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0479 0.1092 0.5
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0747 0.2106 0.1996
Echinococcus multilocularis epidermal growth factor receptor 0.1247 0.3998 0.3914
Echinococcus granulosus epidermal growth factor receptor 0.1247 0.3998 0.3998
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0479 0.1092 0.1092
Echinococcus granulosus BC026374 protein S09 family 0.0479 0.1092 0.1092
Loa Loa (eye worm) hypothetical protein 0.0479 0.1092 0.1092
Echinococcus multilocularis neuroligin 0.0479 0.1092 0.0967
Schistosoma mansoni tyrosine kinase 0.1221 0.3899 0.3899

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 1 ug ml-1 Antimicrobial activity against tetracycline-susceptible Escherichia coli isolate 107 by CLSI dilution method ChEMBL. 21500832
MIC (functional) = 8 ug ml-1 Antimicrobial activity against tetracycline-resistant Escherichia coli isolate 155 harboring tetA gene by CLSI dilution method ChEMBL. 21500832

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

No literature references available for this target.

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