Detailed information for compound 407684

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1434.62 | Formula: C72H92FN19O12
  • H donors: 17 H acceptors: 12 LogP: 1.17 Rotable bonds: 28
    Rule of 5 violations (Lipinski): 4
  • SMILES: CC(C[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(cc2)O)NC(=O)[C@@H](CC(=O)NCC(NC(=O)[C@H]2N(C(=O)[C@H](NC1=O)CCCN=C(N)N)CCC2)C(=O)N)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](NC(=O)[C@H](Cc1ccc2c(c1)cccc2)N)Cc1ccc(cc1)F)C
  • InChi: 1S/C72H92FN19O12/c1-39(2)30-53-64(98)85-52(15-8-28-81-72(78)79)70(104)92-29-9-16-59(92)69(103)91-58(61(75)95)38-83-60(94)36-57(68(102)88-55(34-41-20-25-47(93)26-21-41)65(99)84-51(63(97)87-53)14-7-27-80-71(76)77)90-67(101)56(35-45-37-82-50-13-6-5-12-48(45)50)89-66(100)54(33-40-18-23-46(73)24-19-40)86-62(96)49(74)32-42-17-22-43-10-3-4-11-44(43)31-42/h3-6,10-13,17-26,31,37,39,49,51-59,82,93H,7-9,14-16,27-30,32-36,38,74H2,1-2H3,(H2,75,95)(H,83,94)(H,84,99)(H,85,98)(H,86,96)(H,87,97)(H,88,102)(H,89,100)(H,90,101)(H,91,103)(H4,76,77,80)(H4,78,79,81)/t49-,51-,52-,53-,54-,55-,56-,57-,58?,59-/m0/s1
  • InChiKey: HQDGIDLOZZEPAA-FNYOOCTFSA-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
Echinococcus granulosus protein farnesyltransferase subunit beta 0.0208 0.0107 0.0107
Echinococcus multilocularis voltage dependent calcium channel subunit 0.4168 1 1
Brugia malayi GnHR receptor homolog 0.0618 0.1131 0.6719
Toxoplasma gondii prenyltransferase and squalene oxidase repeat-containing protein 0.0208 0.0107 0.5
Giardia lamblia Rab geranylgeranyltransferase 0.023 0.0161 1
Schistosoma mansoni hypothetical protein 0.0979 0.2033 0.4923
Echinococcus granulosus voltage dependent calcium channel subunit 0.1896 0.4323 0.4323
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.023 0.0161 0.0955
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein 0.0208 0.0107 0.0634
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.1818 0.4129 1
Schistosoma mansoni serine-rich repeat protein 0.0979 0.2033 0.4923
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.023 0.0161 0.0955
Entamoeba histolytica protein farnesyltransferase beta subunit, putative 0.0208 0.0107 0.6646
Mycobacterium tuberculosis Halimadienyl diphosphate synthase 0.0174 0.0022 0.5
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.0208 0.0107 0.0634
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0917 0.1877 0.4545
Leishmania major farnesyltransferase beta subunit 0.0208 0.0107 0.5
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.0208 0.0107 0.6646
Trypanosoma cruzi protein farnesyltransferase, putative 0.0208 0.0107 1
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.023 0.0161 1
Entamoeba histolytica protein farnesyltransferase alpha subunit, putative 0.023 0.0161 1
Plasmodium falciparum protein farnesyltransferase subunit alpha 0.023 0.0161 1
Schistosoma mansoni protein farnesyltransferase subunit beta 0.0208 0.0107 0.0259
Echinococcus multilocularis voltage dependent calcium channel subunit 0.1896 0.4323 0.4323
Echinococcus multilocularis protein farnesyltransferase subunit beta 0.0208 0.0107 0.0107
Loa Loa (eye worm) hypothetical protein 0.023 0.0161 0.0955
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.023 0.0161 1
Loa Loa (eye worm) hypothetical protein 0.0839 0.1683 1
Echinococcus multilocularis protein farnesyltransferase alpha subunit 0.023 0.0161 0.0161
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0208 0.0107 0.6646
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.023 0.0161 1
Plasmodium vivax prenyltransferase alpha subunit, putative 0.023 0.0161 1
Echinococcus granulosus protein farnesyltransferase alpha subunit 0.023 0.0161 0.0161
Trichomonas vaginalis type I geranylgeranyltransferase beta subunit, putative 0.0208 0.0107 0.6646
Brugia malayi Cache domain containing protein 0.0839 0.1683 1
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0208 0.0107 0.6646
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0208 0.0107 0.6646
Schistosoma mansoni protein farnesyltransferase alpha subunit 0.023 0.0161 0.0389
Trypanosoma cruzi protein farnesyltransferase, putative 0.0208 0.0107 1
Trichomonas vaginalis geranylgeranyl transferase type beta subunit, putative 0.0208 0.0107 0.6646
Trypanosoma brucei protein farnesyltransferase beta subunit 0.0208 0.0107 1

Activities

Activity type Activity value Assay description Source Reference
Dose (functional) = 1 ug In vivo antiovualtory assay (AOA) carried out in rats injected sc ChEMBL. 3279211
Dose (functional) = 2.5 ug In vivo antiovualtory assay (AOA) carried out in rats injected sc ChEMBL. 3279211
Kd (binding) = 1.9 nM Inhibitory binding constant for Gonadotropin-releasing hormone receptor ChEMBL. 3279211
Relative potency (functional) = 0.3 Inhibition of GnRH-stimulated LH secretion by cultured dispersed anterior pituitary cells ChEMBL. 3279211

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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