Detailed information for compound 421309

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 391.35 | Formula: C18H18FN3O6
  • H donors: 3 H acceptors: 5 LogP: -0.04 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@H]1O[C@@H](Cn2ccc(nc2=O)NC(=O)c2ccccc2)C(=O)[C@H]([C@@H]1O)F
  • InChi: 1S/C18H18FN3O6/c19-14-15(24)11(28-12(9-23)16(14)25)8-22-7-6-13(21-18(22)27)20-17(26)10-4-2-1-3-5-10/h1-7,11-12,14,16,23,25H,8-9H2,(H,20,21,26,27)/t11-,12+,14+,16+/m0/s1
  • InChiKey: ZDVBZKBGLSNGAY-KLZCAUPSSA-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
Schistosoma mansoni memapsin-2 (A01 family) 0.0843 0.8691 0.866
Trypanosoma brucei protein farnesyltransferase alpha subunit, putative 0.0225 0.1309 0.2202
Leishmania major lanosterol synthase, putative 0.041 0.3523 0.9804
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.0341 0.2692 0.252
Echinococcus granulosus protein prenyltransferase alpha subunit 0.0225 0.1309 0.0952
Echinococcus multilocularis endothelin converting enzyme 1 0.0231 0.1373 0.1171
Schistosoma mansoni protein farnesyltransferase alpha subunit 0.0341 0.2692 0.252
Loa Loa (eye worm) hypothetical protein 0.0208 0.1103 0.0895
Mycobacterium leprae probable zinc metalloprotease 0.0231 0.1373 0.5
Brugia malayi Copper type II ascorbate-dependent monooxygenase, N-terminal domain containing protein 0.0257 0.1685 0.149
Trypanosoma cruzi hypothetical protein, conserved 0.0225 0.1309 0.2202
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.0416 0.3589 1
Trypanosoma brucei Protein prenyltransferase alpha subunit repeat, putative 0.0225 0.1309 0.2202
Trypanosoma cruzi protein farnesyltransferase, putative 0.0416 0.3589 0.6849
Toxoplasma gondii prenyltransferase and squalene oxidase repeat-containing protein 0.0416 0.3589 1
Echinococcus multilocularis peptidyl glycine alpha amidating monooxygenase 0.0952 1 1
Loa Loa (eye worm) hypothetical protein 0.0206 0.1084 0.0875
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.0341 0.2692 0.252
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.0225 0.1309 0.1105
Loa Loa (eye worm) hypothetical protein 0.0952 1 1
Echinococcus multilocularis geranylgeranyl transferase type I beta subunit 0.0303 0.2242 0.206
Trypanosoma cruzi lanosterol synthase, putative 0.0545 0.5135 1
Brugia malayi Peptidase family M13 containing protein 0.0231 0.1373 0.1171
Echinococcus granulosus peptidyl glycine alpha amidating monooxygenase 0.0952 1 1
Trypanosoma brucei Protein prenyltransferase alpha subunit repeat, putative 0.0225 0.1309 0.2202
Schistosoma mansoni peptidylglycine monooxygenase 0.0506 0.4663 0.4538
Mycobacterium tuberculosis Halimadienyl diphosphate synthase 0.0545 0.5135 1
Loa Loa (eye worm) peptidase family M13 containing protein 0.0206 0.1084 0.0875
Toxoplasma gondii Rab geranylgeranyl transferase type II beta subunit, putative 0.0135 0.0229 0.0638
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein 0.0303 0.2242 0.206
Loa Loa (eye worm) hypothetical protein 0.0184 0.0814 0.0599
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein 0.0416 0.3589 0.3439
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0416 0.3589 1
Loa Loa (eye worm) hypothetical protein 0.0208 0.1103 0.0895
Schistosoma mansoni protein farnesyltransferase subunit beta 0.0416 0.3589 0.3439
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.0303 0.2242 0.6246
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.0609 0.5895 0.5799
Loa Loa (eye worm) hypothetical protein 0.0208 0.1103 0.0895
Trypanosoma brucei protein farnesyltransferase beta subunit 0.0416 0.3589 0.6849
Giardia lamblia Rab geranylgeranyltransferase 0.0225 0.1309 0.3214
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.0303 0.2242 0.206
Plasmodium vivax protein prenyltransferase alpha subunit, putative 0.0225 0.1309 0.3214
Plasmodium falciparum protein farnesyltransferase subunit beta 0.0416 0.3589 1
Loa Loa (eye worm) hypothetical protein 0.0206 0.1084 0.0875
Plasmodium falciparum protein farnesyltransferase subunit alpha 0.0341 0.2692 0.7329
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.0231 0.1373 0.1171
Entamoeba histolytica geranylgeranyl transferase beta subunit 0.0303 0.2242 0.599
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0416 0.3589 1
Echinococcus multilocularis protein prenyltransferase alpha subunit 0.0225 0.1309 0.1105
Echinococcus granulosus geranylgeranyl transferase type 2 subunit alpha 0.0225 0.1309 0.0952
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.0341 0.2692 0.7499
Trypanosoma cruzi protein farnesyltransferase alpha subunit, putative 0.0225 0.1309 0.2202
Plasmodium vivax prenyltransferase alpha subunit, putative 0.0341 0.2692 0.7329
Trypanosoma cruzi lanosterol synthase, putative 0.0545 0.5135 1
Trichomonas vaginalis geranylgeranyl transferase type beta subunit, putative 0.0416 0.3589 1
Trypanosoma cruzi Protein prenyltransferase alpha subunit repeat, putative 0.0225 0.1309 0.2202
Trichomonas vaginalis type I geranylgeranyltransferase beta subunit, putative 0.0416 0.3589 1
Loa Loa (eye worm) hypothetical protein 0.0206 0.1084 0.0875
Plasmodium falciparum geranylgeranyl transferase type-2 subunit alpha, putative 0.0225 0.1309 0.3214
Toxoplasma gondii prenyltransferase and squalene oxidase repeat-containing protein 0.0135 0.0229 0.0638
Loa Loa (eye worm) hypothetical protein 0.0231 0.1373 0.1171
Loa Loa (eye worm) peptidase family M13 containing protein 0.0206 0.1084 0.0875
Giardia lamblia Prenyltransferase 0.0416 0.3589 1
Loa Loa (eye worm) hypothetical protein 0.0231 0.1373 0.1171
Trypanosoma brucei lanosterol synthase 0.0545 0.5135 1
Echinococcus multilocularis protein farnesyltransferase alpha subunit 0.0341 0.2692 0.252
Entamoeba histolytica protein farnesyltransferase beta subunit, putative 0.0416 0.3589 1
Loa Loa (eye worm) hypothetical protein 0.0341 0.2692 0.252
Plasmodium vivax conserved Plasmodium protein, unknown function 0.0281 0.1978 0.5204
Echinococcus granulosus protein farnesyltransferase alpha subunit 0.0341 0.2692 0.2391
Schistosoma mansoni peptidyl-glycine monooxygenase 0.0952 1 1
Brugia malayi acetyltransferase, GNAT family protein 0.0153 0.0446 0.0222
Toxoplasma gondii hypothetical protein 0.0225 0.1309 0.3647
Loa Loa (eye worm) hypothetical protein 0.0231 0.1373 0.1171
Echinococcus granulosus geranylgeranyl transferase type I beta subunit 0.0303 0.2242 0.1923
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0341 0.2692 0.7499
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.0416 0.3589 0.3439
Echinococcus granulosus protein farnesyltransferase subunit beta 0.0416 0.3589 0.3326
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0341 0.2692 0.7499
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0416 0.3589 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0225 0.1309 0.1105
Loa Loa (eye worm) acetyltransferase 0.0153 0.0446 0.0222
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.0225 0.1309 0.1105
Brugia malayi Angiotensin-converting enzyme family protein 0.0609 0.5895 0.5799
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0506 0.4663 0.4538
Toxoplasma gondii peptidase family M13 protein 0.0231 0.1373 0.3827
Mycobacterium ulcerans zinc metalloprotease 0.0231 0.1373 0.5
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0231 0.1373 0.1171
Trypanosoma brucei hypothetical protein, conserved 0.0225 0.1309 0.2202
Entamoeba histolytica protein farnesyltransferase alpha subunit, putative 0.0341 0.2692 0.7329
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.0303 0.2242 0.206
Echinococcus granulosus endothelin converting enzyme 1 0.0231 0.1373 0.1019
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0225 0.1309 0.3647
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0153 0.0446 0.0222
Plasmodium vivax farnesyltransferase beta subunit, putative 0.0416 0.3589 1
Leishmania major farnesyltransferase beta subunit 0.0416 0.3589 1
Schistosoma mansoni dopamine-beta-monooxygenase 0.0506 0.4663 0.4538
Loa Loa (eye worm) hypothetical protein 0.0208 0.1103 0.0895
Loa Loa (eye worm) hypothetical protein 0.0208 0.1103 0.0895
Trypanosoma cruzi hypothetical protein, conserved 0.0225 0.1309 0.2202
Loa Loa (eye worm) hypothetical protein 0.0206 0.1084 0.0875
Loa Loa (eye worm) hypothetical protein 0.0506 0.4663 0.4538
Entamoeba histolytica Rab geranylgeranyltransferase alpha subunit, putative 0.0225 0.1309 0.3214
Leishmania major protein farnesyltransferase alpha subunit, putative 0.0225 0.1309 0.3214
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0249 0.1595 0.1398
Trypanosoma cruzi protein farnesyltransferase, putative 0.0416 0.3589 0.6849
Trichomonas vaginalis protein farnesyltransferase beta subunit, putative 0.0135 0.0229 0.0638
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0153 0.0446 0.0222
Echinococcus multilocularis protein farnesyltransferase subunit beta 0.0416 0.3589 0.3439
Trichomonas vaginalis protein farnesyltransferase beta subunit, putative 0.0135 0.0229 0.0638
Trypanosoma cruzi protein farnesyltransferase alpha subunit, putative 0.0225 0.1309 0.2202
Onchocerca volvulus 0.0225 0.1309 1
Giardia lamblia Rab geranylgeranyltransferase 0.0341 0.2692 0.7329
Loa Loa (eye worm) hypothetical protein 0.0208 0.1103 0.0895
Echinococcus multilocularis geranylgeranyl transferase type 2 subunit alpha 0.0225 0.1309 0.1105
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.0303 0.2242 0.206

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 40 % Stimulation of proliferation of monkey MA104 cells at 30 ng/mL after 72 hrs relative to control ChEMBL. 17079149
IC50 (functional) = 0 mg/ml Antiviral activity against bovine rotavirus RF in MA104 cells ChEMBL. 17079149
IC50 (functional) = 0.07 mg/ml Antiviral activity against bovine rotavirus RF in MA 104 cells assessed as neutralization of virus in solution before cell attachment ChEMBL. 17079149
IC50 (functional) = 0.07 mg/ml Inhibition of bovine rotavirus RF infectivity following virus attachment to MA 104 cells ChEMBL. 17079149
IC50 (ADMET) = 1.5 mg/ml Cytotoxicity against human Caco2 cells after 72 hrs ChEMBL. 17079149
IC50 (ADMET) = 1.5 mg/ml Cytotoxicity against human Caco2 cells after 72 hrs ChEMBL. 17079149
IC50 (functional) = 2.5 mg/ml Growth inhibition of human Caco2 cells after 72 hrs ChEMBL. 17079149
IC50 (functional) = 2.5 mg/ml Growth inhibition of human Caco2 cells after 72 hrs ChEMBL. 17079149

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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