Detailed information for compound 408007

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1281.38 | Formula: C59H80N18O15
  • H donors: 18 H acceptors: 17 LogP: -4.87 Rotable bonds: 45
    Rule of 5 violations (Lipinski): 4
  • SMILES: OC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)NCC(=O)O)CCCN=C(N)N)CC(C)C)Cc1ccc(cc1)O)Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](NC(=O)[C@H](CCC(=O)O)N)Cc1c[nH]cn1
  • InChi: 1S/C59H80N18O15/c1-31(2)19-41(51(85)70-40(9-5-17-65-59(61)62)58(92)77-18-6-10-47(77)57(91)67-27-49(82)83)72-52(86)42(20-32-11-13-36(79)14-12-32)73-55(89)45(23-35-26-64-30-69-35)75-56(90)46(28-78)76-53(87)43(21-33-24-66-39-8-4-3-7-37(33)39)74-54(88)44(22-34-25-63-29-68-34)71-50(84)38(60)15-16-48(80)81/h3-4,7-8,11-14,24-26,29-31,38,40-47,66,78-79H,5-6,9-10,15-23,27-28,60H2,1-2H3,(H,63,68)(H,64,69)(H,67,91)(H,70,85)(H,71,84)(H,72,86)(H,73,89)(H,74,88)(H,75,90)(H,76,87)(H,80,81)(H,82,83)(H4,61,62,65)/t38-,40-,41-,42+,43-,44-,45-,46-,47-/m0/s1
  • InChiKey: QWYQANIDVNALCS-KSVANVSISA-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
Mycobacterium tuberculosis Halimadienyl diphosphate synthase 0.0172 0 0.5
Echinococcus granulosus protein farnesyltransferase alpha subunit 0.0627 0.4068 0.4042
Echinococcus multilocularis geranylgeranyl transferase type I beta subunit 0.0771 0.5357 0.5337
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.1191 0.9119 1
Echinococcus granulosus geranylgeranyl transferase type I beta subunit 0.0771 0.5357 0.5337
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0269 0.0864 0.0824
Schistosoma mansoni protein farnesyltransferase alpha subunit 0.0627 0.4068 0.4435
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0878 0.6313 0.6297
Trypanosoma cruzi protein farnesyltransferase alpha subunit, putative 0.0177 0.0043 1
Leishmania major protein farnesyltransferase alpha subunit, putative 0.0177 0.0043 0.5
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.0627 0.4068 0.7575
Trypanosoma cruzi Protein prenyltransferase alpha subunit repeat, putative 0.0177 0.0043 1
Loa Loa (eye worm) hypothetical protein 0.0627 0.4068 0.4042
Trypanosoma cruzi protein farnesyltransferase alpha subunit, putative 0.0177 0.0043 1
Brugia malayi Receptor family ligand binding region containing protein 0.0269 0.0864 0.1054
Loa Loa (eye worm) glutamate receptor 0.1048 0.7834 0.7825
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.0771 0.5357 0.5337
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein 0.0771 0.5357 0.682
Entamoeba histolytica geranylgeranyl transferase beta subunit 0.0771 0.5357 1
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.0627 0.4068 0.4042
Giardia lamblia Rab geranylgeranyltransferase 0.0627 0.4068 1
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.0627 0.4068 0.5166
Loa Loa (eye worm) hypothetical protein 0.0269 0.0864 0.0824
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.045 0.2486 0.4598
Trypanosoma cruzi hypothetical protein, conserved 0.0177 0.0043 1
Brugia malayi GnHR receptor homolog 0.0578 0.3635 0.461
Trypanosoma brucei Protein prenyltransferase alpha subunit repeat, putative 0.0177 0.0043 1
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0627 0.4068 0.7575
Echinococcus granulosus metabotropic glutamate receptor 2 0.0878 0.6313 0.6297
Plasmodium vivax prenyltransferase alpha subunit, putative 0.0627 0.4068 1
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.0771 0.5357 0.5855
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0269 0.0864 0.0824
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.0771 0.5357 1
Toxoplasma gondii hypothetical protein 0.045 0.2486 1
Trypanosoma brucei Protein prenyltransferase alpha subunit repeat, putative 0.0177 0.0043 1
Onchocerca volvulus 0.0177 0.0043 0.5
Echinococcus multilocularis metabotropic glutamate receptor 5 0.129 1 1
Trypanosoma brucei protein farnesyltransferase alpha subunit, putative 0.0177 0.0043 1
Loa Loa (eye worm) hypothetical protein 0.129 1 1
Loa Loa (eye worm) glutamate receptor 0.0412 0.2148 0.2115
Echinococcus multilocularis protein farnesyltransferase alpha subunit 0.0627 0.4068 0.4042
Schistosoma mansoni metabotropic glutamate receptor 0.0878 0.6313 0.6908
Schistosoma mansoni metabotropic glutamate receptor 0.0511 0.303 0.3291
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.0771 0.5357 0.5855
Entamoeba histolytica protein farnesyltransferase alpha subunit, putative 0.0627 0.4068 0.7575
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0949 0.6953 0.8869
Trypanosoma cruzi hypothetical protein, conserved 0.0177 0.0043 1
Brugia malayi metabotropic glutamate receptor type 2 0.0511 0.303 0.3834
Plasmodium falciparum protein farnesyltransferase subunit alpha 0.0627 0.4068 1
Brugia malayi Metabotropic glutamate receptor precursor. 0.1048 0.7834 1
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0627 0.4068 0.7575
Trypanosoma brucei hypothetical protein, conserved 0.0177 0.0043 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) 0 Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR N102D ChEMBL. 16420049
IC50 (binding) 0 Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR K115E ChEMBL. 16420049
IC50 (binding) 0 Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR S118D ChEMBL. 16420049
IC50 (binding) 0 Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR K121E ChEMBL. 16420049
IC50 (binding) 0 Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR S124D ChEMBL. 16420049
IC50 (binding) 0 Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR Y283L ChEMBL. 16420049
IC50 (binding) = 0.5 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR Y284F ChEMBL. 16420049
IC50 (binding) = 0.6 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR N315A ChEMBL. 16420049
IC50 (binding) = 1 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR N315D ChEMBL. 16420049
IC50 (binding) = 1.2 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR M24A ChEMBL. 16420049
IC50 (binding) = 1.2 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR S118N ChEMBL. 16420049
IC50 (binding) = 1.3 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR M24I ChEMBL. 16420049
IC50 (binding) = 1.3 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR S124A ChEMBL. 16420049
IC50 (binding) = 1.3 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR L300V ChEMBL. 16420049
IC50 (binding) = 1.3 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR N305A ChEMBL. 16420049
IC50 (binding) = 1.6 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR S118A ChEMBL. 16420049
IC50 (binding) = 1.6 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR E295Q ChEMBL. 16420049
IC50 (binding) = 1.7 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR S203K ChEMBL. 16420049
IC50 (binding) = 1.7 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR S203Q ChEMBL. 16420049
IC50 (binding) = 1.7 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR Q189P ChEMBL. 16420049
IC50 (binding) = 1.7 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR E295A ChEMBL. 16420049
IC50 (binding) = 1.8 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR L112A ChEMBL. 16420049
IC50 (binding) = 1.8 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR L112F ChEMBL. 16420049
IC50 (binding) = 1.8 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR Y290F ChEMBL. 16420049
IC50 (binding) = 1.9 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR S203E ChEMBL. 16420049
IC50 (binding) = 1.9 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR Q189K ChEMBL. 16420049
IC50 (binding) = 2 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR A50T ChEMBL. 16420049
IC50 (binding) = 2.1 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR T51A ChEMBL. 16420049
IC50 (binding) = 2.1 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR E111Q ChEMBL. 16420049
IC50 (binding) = 2.1 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR S186D ChEMBL. 16420049
IC50 (binding) = 2.1 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR E295K ChEMBL. 16420049
IC50 (binding) = 2.2 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR K115Q ChEMBL. 16420049
IC50 (binding) = 2.4 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR F272L ChEMBL. 16420049
IC50 (binding) = 2.4 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR S186K ChEMBL. 16420049
IC50 (binding) = 2.5 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR S168I ChEMBL. 16420049
IC50 (binding) = 2.7 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR E111A ChEMBL. 16420049
IC50 (binding) = 2.7 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR Q189A ChEMBL. 16420049
IC50 (binding) = 2.7 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR S203P ChEMBL. 16420049
IC50 (binding) = 2.8 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR N27E ChEMBL. 16420049
IC50 (binding) = 2.9 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR N27A ChEMBL. 16420049
IC50 (binding) = 3 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR T190K ChEMBL. 16420049
IC50 (binding) = 3.2 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR L112K ChEMBL. 16420049
IC50 (binding) = 3.2 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR S168A ChEMBL. 16420049
IC50 (binding) = 3.3 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR M24T ChEMBL. 16420049
IC50 (binding) = 3.3 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR E111K ChEMBL. 16420049
IC50 (binding) = 3.3 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR L117A ChEMBL. 16420049
IC50 (binding) = 3.3 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR K191E ChEMBL. 16420049
IC50 (binding) = 3.7 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR L300A ChEMBL. 16420049
IC50 (binding) = 3.8 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR Q208E ChEMBL. 16420049
IC50 (binding) = 3.8 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR D293N ChEMBL. 16420049
IC50 (binding) = 3.8 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR F313L ChEMBL. 16420049
IC50 (binding) = 4.1 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR D293E ChEMBL. 16420049
IC50 (binding) = 4.1 nM Displacement of [125I-His5, D-Tyr6]GnRH from human wild type GnRHR ChEMBL. 16420049
IC50 (binding) = 4.4 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR H182E ChEMBL. 16420049
IC50 (binding) = 4.6 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR W291F ChEMBL. 16420049
IC50 (binding) = 5.2 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR H182A ChEMBL. 16420049
IC50 (binding) = 5.2 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR D293A ChEMBL. 16420049
IC50 (binding) = 5.2 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR D293K ChEMBL. 16420049
IC50 (binding) = 5.3 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR Q208D ChEMBL. 16420049
IC50 (binding) = 6.4 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR N305K ChEMBL. 16420049
IC50 (binding) = 7.3 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR Q189E ChEMBL. 16420049
IC50 (binding) = 7.6 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR D302N ChEMBL. 16420049
IC50 (binding) = 7.8 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR F309L ChEMBL. 16420049
IC50 (binding) = 7.9 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR Y290L ChEMBL. 16420049
IC50 (binding) = 8.5 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR W280F ChEMBL. 16420049
IC50 (binding) = 9.5 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR N305D ChEMBL. 16420049
IC50 (binding) = 9.6 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR F309Q ChEMBL. 16420049
IC50 (binding) = 9.7 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR Y290Q ChEMBL. 16420049
IC50 (binding) = 11.2 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR H306E ChEMBL. 16420049
IC50 (binding) = 13.2 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR Y284L ChEMBL. 16420049
IC50 (binding) = 13.2 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR L300K ChEMBL. 16420049
IC50 (binding) = 13.9 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR D302Q ChEMBL. 16420049
IC50 (binding) = 15.2 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR D302A ChEMBL. 16420049
IC50 (binding) = 15.3 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR H306A ChEMBL. 16420049
IC50 (binding) = 18.9 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR H306K ChEMBL. 16420049
IC50 (binding) = 50.6 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR Y283F ChEMBL. 16420049
IC50 (binding) = 69.2 nM Displacement of [125I-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR K121A ChEMBL. 16420049

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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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