Detailed information for compound 338429

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 855.923 | Formula: C40H60F7N5O7
  • H donors: 4 H acceptors: 5 LogP: 7.9 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: Fc1ccc(cc1)C[C@H](C(=O)N1CCC(CC1)(C1CCCCC1)C(=O)NC(C)(C)C)NC(=O)[C@H]1NC[C@H](NC1)C(C)(C)C.CC(=O)OC(F)(F)F.CC(=O)OC(F)(F)F
  • InChi: 1S/C34H54FN5O3.2C3H3F3O2/c1-32(2,3)28-22-36-27(21-37-28)29(41)38-26(20-23-12-14-25(35)15-13-23)30(42)40-18-16-34(17-19-40,24-10-8-7-9-11-24)31(43)39-33(4,5)6;2*1-2(7)8-3(4,5)6/h12-15,24,26-28,36-37H,7-11,16-22H2,1-6H3,(H,38,41)(H,39,43);2*1H3/t26-,27+,28+;;/m1../s1
  • InChiKey: DNRGMQZUAFJBHP-UZKJHTDFSA-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 multilocularis aldo keto reductase family 1, member B4 0.0036 0.0075 0.0198
Echinococcus multilocularis aldo keto reductase 0.0036 0.0075 0.0198
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0036 0.0075 0.0198
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.1393 1 1
Echinococcus granulosus aldo keto reductase 0.0036 0.0075 0.0198
Onchocerca volvulus 0.0036 0.0075 0.5
Schistosoma mansoni dihydroorotate dehydrogenase 0.1393 1 1
Leishmania major dihydroorotate dehydrogenase 0.1393 1 1
Brugia malayi Angiotensin-converting enzyme family protein 0.0459 0.3171 0.312
Onchocerca volvulus 0.0036 0.0075 0.5
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.1393 1 1
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0544 0.3792 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0036 0.0075 0.0198
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0036 0.0075 0.0198
Onchocerca volvulus 0.0036 0.0075 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0544 0.3792 1
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.1393 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0036 0.0075 0.0198
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0036 0.0075 0.0198
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0544 0.3792 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0036 0.0075 0.0198
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0036 0.0075 0.0198
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.1393 1 0.5
Brugia malayi Zinc finger, C2H2 type family protein 0.0544 0.3792 0.3745
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0036 0.0075 0.0198
Giardia lamblia Aldose reductase 0.0036 0.0075 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0036 0.0075 0.0198
Echinococcus granulosus hypothetical protein 0.0036 0.0075 0.0198
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0036 0.0075 0.0198
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.1393 1 1
Onchocerca volvulus 0.0036 0.0075 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0544 0.3792 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0036 0.0075 0.0198
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0036 0.0075 0.0198
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.0544 0.3792 1
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.1393 1 1
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0544 0.3792 1
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.1393 1 0.5
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0544 0.3792 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0544 0.3792 1
Echinococcus granulosus aldo keto reductase 0.0036 0.0075 0.0198
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.1393 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0036 0.0075 0.0198
Echinococcus multilocularis aldo keto reductase 0.0036 0.0075 0.0198
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0544 0.3792 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0544 0.3792 1
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0544 0.3792 0.3745
Echinococcus granulosus aldo keto reductase 0.0036 0.0075 0.0198
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0036 0.0075 0.0198
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0036 0.0075 0.0075
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.1393 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0036 0.0075 0.0198
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0544 0.3792 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0036 0.0075 0.0198
Onchocerca volvulus 0.0036 0.0075 0.5
Giardia lamblia Aldose reductase 0.0036 0.0075 0.5
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.1393 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0036 0.0075 0.0198
Plasmodium falciparum dihydroorotate dehydrogenase 0.1393 1 0.5
Onchocerca volvulus 0.0036 0.0075 0.5
Echinococcus multilocularis aldo keto reductase 0.0036 0.0075 0.0198
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0036 0.0075 0.0198
Echinococcus multilocularis aldo keto reductase 0.0036 0.0075 0.0198
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0036 0.0075 0.0198
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.0459 0.3171 1
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.1393 1 1

Activities

Activity type Activity value Assay description Source Reference
Accumulation (functional) = 5 % Maximum percent cAMP accumulation mediated by human melanocortin 3 receptor relative to alpha-MSH (1.1%) at 10 uM concentration ChEMBL. 15808454
Accumulation (functional) = 54 % Maximum percent cAMP accumulation mediated by human melanocortin 5 receptor relative to alpha-MSH (17%) at 10 uM concentration ChEMBL. 15808454
Accumulation (functional) = 77 % Maximum percent cAMP accumulation mediated by human melanocortin 4 receptor relative to alpha-MSH (1.9%) at 10 uM concentration ChEMBL. 15808454
EC50 (functional) = 91 nM Concentration of compound at 50% maximum cAMP accumulation mediated by human melanocortin 4 receptor ChEMBL. 15808454
EC50 (functional) = 1000 nM Concentration of compound at 50% maximum cAMP accumulation mediated by human melanocortin 5 receptor ChEMBL. 15808454
IC50 (binding) = 29 nM Inhibitory concentration to displace [125I]-NDP-alpha-MSH from human melanocortin 4 receptor expressed in CHO cells; Control 19 nM ChEMBL. 15808454
Selectivity (binding) = 26 Selectivity for human melanocortin 3 receptor over melanocortin 5 receptor expressed in CHO cells; control 6 nM ChEMBL. 15808454
Selectivity (binding) = 48 Selectivity for human melanocortin 3 receptor over melanocortin 4 receptor expressed in CHO cells; control 1 nM ChEMBL. 15808454

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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