Detailed information for compound 403931

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1012.11 | Formula: C48H69N9O15
  • H donors: 13 H acceptors: 15 LogP: -2.11 Rotable bonds: 39
    Rule of 5 violations (Lipinski): 4
  • SMILES: CC(C[C@@H](C(=O)N[C@@H]([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)CCC(=O)O)C)CCC(=O)N)O)Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)N)C
  • InChi: 1S/C48H69N9O15/c1-25(2)22-34(55-46(69)39(26(3)4)57-42(65)30(49)16-20-37(59)60)45(68)54-33(23-28-12-8-6-9-13-28)40(63)47(70)53-31(17-19-36(50)58)43(66)51-27(5)41(64)52-32(18-21-38(61)62)44(67)56-35(48(71)72)24-29-14-10-7-11-15-29/h6-15,25-27,30-35,39-40,63H,16-24,49H2,1-5H3,(H2,50,58)(H,51,66)(H,52,64)(H,53,70)(H,54,68)(H,55,69)(H,56,67)(H,57,65)(H,59,60)(H,61,62)(H,71,72)/t27-,30-,31-,32-,33+,34-,35-,39-,40+/m0/s1
  • InChiKey: RINXTCBABMWQJA-CXFXPJBYSA-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 multilocularis microtubule associated protein 2 0.0607 1 1
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0031 0.001 0.001
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0031 0.001 0.001
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0031 0.001 0.001
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0031 0.001 0.001
Loa Loa (eye worm) hypothetical protein 0.0031 0.001 0.0053
Loa Loa (eye worm) hypothetical protein 0.0031 0.001 0.0053
Giardia lamblia Kinase, PLK 0.0083 0.092 0.5
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.0361 0.573 1
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.0141 0.1921 0.9354
Brugia malayi G-protein coupled receptor 0.0031 0.001 0.0017
Mycobacterium tuberculosis Probable dehydrogenase 0.0171 0.244 0.3357
Brugia malayi hypothetical protein 0.0031 0.001 0.0017
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0031 0.001 0.001
Brugia malayi Dopamine receptor protein 1 0.0031 0.001 0.0017
Trichomonas vaginalis CAMK family protein kinase 0.0083 0.092 0.3937
Schistosoma mansoni amine GPCR 0.0031 0.001 0.001
Loa Loa (eye worm) hypothetical protein 0.0031 0.001 0.0053
Echinococcus granulosus thioredoxin glutathione reductase 0.0075 0.0786 0.0777
Brugia malayi sulfakinin receptor protein 0.0031 0.001 0.0017
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0361 0.573 1
Schistosoma mansoni hypothetical protein 0.0031 0.001 0.001
Schistosoma mansoni biogenic amine (5HT) receptor 0.0031 0.001 0.001
Loa Loa (eye worm) hypothetical protein 0.0031 0.001 0.0053
Schistosoma mansoni biogenic amine receptor 0.0031 0.001 0.001
Loa Loa (eye worm) glutathione reductase 0.0075 0.0778 0.4361
Loa Loa (eye worm) hypothetical protein 0.0031 0.001 0.0053
Brugia malayi Dopamine receptor 0.0031 0.001 0.0017
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0083 0.092 0.0912
Schistosoma mansoni neuropeptide F-like receptor 0.0031 0.001 0.001
Brugia malayi Serotonin/octopamine receptor family protein 7 0.0031 0.001 0.0017
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0148 0.204 0.2032
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0171 0.244 0.3357
Brugia malayi putative neuropeptide receptor 0.0031 0.001 0.0017
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.0361 0.573 0.5
Schistosoma mansoni alpha-1 adrenergic receptor 0.0031 0.001 0.001
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0171 0.244 0.3357
Loa Loa (eye worm) hypothetical protein 0.0031 0.001 0.0053
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.0361 0.573 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.019 0.277 0.4024
Echinococcus multilocularis thioredoxin glutathione reductase 0.0075 0.0786 0.0777
Loa Loa (eye worm) hypothetical protein 0.0031 0.001 0.0053
Trichomonas vaginalis CAMK family protein kinase 0.0083 0.092 0.3937
Loa Loa (eye worm) hypothetical protein 0.0031 0.001 0.0053
Schistosoma mansoni dihydroorotate dehydrogenase 0.0361 0.573 0.573
Onchocerca volvulus Serine\/threonine kinase homolog 0.0083 0.092 0.5134
Loa Loa (eye worm) hypothetical protein 0.0133 0.1784 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.001 0.0053
Trichomonas vaginalis CAMK family protein kinase 0.0083 0.092 0.3937
Loa Loa (eye worm) hypothetical protein 0.0031 0.001 0.0053
Loa Loa (eye worm) hypothetical protein 0.0031 0.001 0.0053
Brugia malayi G protein-coupled receptor F59B2.13 0.0031 0.001 0.0017
Loa Loa (eye worm) hypothetical protein 0.0031 0.001 0.0053
Brugia malayi Melatonin receptor type 1A 0.0031 0.001 0.0017
Loa Loa (eye worm) 5-hydroxytryptamine 2C receptor 0.0031 0.001 0.0053
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0171 0.244 0.3357
Loa Loa (eye worm) hypothetical protein 0.0031 0.001 0.0053
Mycobacterium tuberculosis Probable oxidoreductase 0.019 0.277 0.4024
Brugia malayi GnHR receptor homolog 0.0031 0.001 0.0017
Loa Loa (eye worm) hypothetical protein 0.0031 0.001 0.0053
Loa Loa (eye worm) hypothetical protein 0.0031 0.001 0.0053
Schistosoma mansoni biogenic amine (5HT) receptor 0.0031 0.001 0.001
Loa Loa (eye worm) neuropeptide F receptor 0.0031 0.001 0.0053
Schistosoma mansoni kinase 0.0042 0.0212 0.0212
Brugia malayi Dopamine receptor protein 1, putative (partial) 0.0031 0.001 0.0017
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0361 0.573 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0044 0.024 0.042
Schistosoma mansoni myosin xvIII 0.0031 0.001 0.001
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0361 0.573 1
Brugia malayi hypothetical protein 0.0031 0.001 0.0017
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0031 0.001 0.001
Brugia malayi G-protein coupled receptor 0.0031 0.001 0.0017
Loa Loa (eye worm) hypothetical protein 0.0031 0.001 0.0053
Schistosoma mansoni thyrotropin-releasing hormone receptor 0.0031 0.001 0.001
Loa Loa (eye worm) hypothetical protein 0.0031 0.001 0.0053
Brugia malayi Unidentified vitellogenin-linked transcript protein 6, putative 0.0031 0.001 0.0017
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0148 0.204 0.2032
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0031 0.001 0.001
Loa Loa (eye worm) hypothetical protein 0.0031 0.001 0.0053
Brugia malayi hypothetical protein 0.0031 0.001 0.0017
Schistosoma mansoni histamine h1 receptor 0.0031 0.001 0.001
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.019 0.277 0.1004
Schistosoma mansoni amine GPCR 0.0031 0.001 0.001
Loa Loa (eye worm) hypothetical protein 0.0031 0.001 0.0053
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0083 0.092 0.0912
Brugia malayi gonadotropin-releasing hormone receptor 2 0.0031 0.001 0.0017
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.0361 0.573 1
Brugia malayi serine/threonine-protein kinase plk-2 0.0083 0.092 0.1606
Brugia malayi hypothetical protein 0.0133 0.1784 0.3114
Schistosoma mansoni hypothetical protein 0.0031 0.001 0.001
Schistosoma mansoni biogenic amine receptor 0.0031 0.001 0.001
Brugia malayi G-protein-linked acetylcholine receptor protein 2, putative 0.0031 0.001 0.0017
Brugia malayi hypothetical protein 0.0031 0.001 0.0017
Loa Loa (eye worm) hypothetical protein 0.0031 0.001 0.0053
Schistosoma mansoni histamine-responsive GPCR (AAF21638) 0.0031 0.001 0.001
Brugia malayi glutathione reductase 0.0075 0.0778 0.1358
Loa Loa (eye worm) thioredoxin reductase 0.0075 0.0778 0.4361
Schistosoma mansoni amine GPCR 0.0031 0.001 0.001
Schistosoma mansoni neuropeptide receptor 0.0031 0.001 0.001
Brugia malayi Serotonin receptor 0.0031 0.001 0.0017
Schistosoma mansoni neuropeptide receptor 0.0031 0.001 0.001
Brugia malayi neuropeptide F receptor 0.0031 0.001 0.0017
Trypanosoma cruzi polo-like protein kinase, putative 0.0083 0.092 0.0288
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0361 0.573 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0148 0.204 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.001 0.0053
Schistosoma mansoni hypothetical protein 0.0031 0.001 0.001
Loa Loa (eye worm) hypothetical protein 0.0031 0.001 0.0053
Brugia malayi neuropeptide F receptor 0.0031 0.001 0.0017
Schistosoma mansoni serine/threonine protein kinase 0.0083 0.092 0.092
Schistosoma mansoni growth hormone secretagogue receptor 0.0031 0.001 0.001
Schistosoma mansoni neuropeptide receptor 0.0031 0.001 0.001
Trichomonas vaginalis CAMK family protein kinase 0.0083 0.092 0.3937
Plasmodium falciparum dihydroorotate dehydrogenase 0.0361 0.573 1
Trichomonas vaginalis CAMK family protein kinase 0.0083 0.092 0.3937
Brugia malayi follicle stimulating hormone receptor 0.0031 0.001 0.0017
Loa Loa (eye worm) hypothetical protein 0.0031 0.001 0.0053
Schistosoma mansoni peptide (allatostatin/somatostatin)-like receptor 0.0031 0.001 0.001
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0171 0.244 0.3357
Loa Loa (eye worm) hypothetical protein 0.0044 0.024 0.1348
Schistosoma mansoni neuropeptide receptor 0.0031 0.001 0.001
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0361 0.573 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0141 0.1921 0.9354
Brugia malayi hypothetical protein 0.0031 0.001 0.0017
Brugia malayi Thioredoxin reductase 0.0075 0.0778 0.1358
Loa Loa (eye worm) hypothetical protein 0.0031 0.001 0.0053
Loa Loa (eye worm) hypothetical protein 0.0031 0.001 0.0053
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0031 0.001 0.0053
Loa Loa (eye worm) gonadotropin-releasing hormone receptor 2 0.0031 0.001 0.0053
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0083 0.092 0.516
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) 0.0031 0.001 0.001
Schistosoma mansoni neuropeptide f receptor 76f 0.0031 0.001 0.001
Loa Loa (eye worm) hypothetical protein 0.0031 0.001 0.0053
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.0361 0.573 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0044 0.024 0.042
Loa Loa (eye worm) hypothetical protein 0.0031 0.001 0.0053
Trypanosoma brucei polo-like protein kinase 0.0083 0.092 0.0288
Loa Loa (eye worm) hypothetical protein 0.0031 0.001 0.0053
Loa Loa (eye worm) neuropeptide F receptor 0.0031 0.001 0.0053
Brugia malayi RE15519p 0.0031 0.001 0.0017
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0148 0.204 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0044 0.024 0.1348
Brugia malayi G protein-coupled receptor 0.0031 0.001 0.0017
Onchocerca volvulus 0.0133 0.1784 1
Brugia malayi hypothetical protein 0.0031 0.001 0.0017
Schistosoma mansoni hypothetical protein 0.0031 0.001 0.001
Loa Loa (eye worm) hypothetical protein 0.0031 0.001 0.0053
Brugia malayi hypothetical protein 0.0031 0.001 0.0017
Schistosoma mansoni peptide (allatostatin)-like receptor 0.0031 0.001 0.001
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0141 0.1921 0.2308
Loa Loa (eye worm) G-protein coupled receptor 0.0031 0.001 0.0053
Leishmania major dihydroorotate dehydrogenase 0.0361 0.573 1
Brugia malayi hypothetical protein 0.0031 0.001 0.0017
Schistosoma mansoni amine GPCR 0.0031 0.001 0.001
Trichomonas vaginalis CAMK family protein kinase 0.0083 0.092 0.3937
Loa Loa (eye worm) hypothetical protein 0.0031 0.001 0.0053
Brugia malayi putative neuropeptide receptor NPR1 0.0031 0.001 0.0017
Loa Loa (eye worm) unidentified vitellogenin-linked transcript protein 6 0.0031 0.001 0.0053
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0031 0.001 0.001
Brugia malayi Serotonin receptor 0.0031 0.001 0.0017
Trypanosoma cruzi polo-like protein kinase, putative 0.0083 0.092 0.0288
Schistosoma mansoni neuropeptide F-like receptor 0.0031 0.001 0.001
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0031 0.001 0.001
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0031 0.001 0.001
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.019 0.277 0.4024
Loa Loa (eye worm) hypothetical protein 0.0031 0.001 0.0053
Brugia malayi Dopamine receptor protein 2 0.0031 0.001 0.0017
Loa Loa (eye worm) hypothetical protein 0.0031 0.001 0.0053
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0148 0.204 0.2032
Schistosoma mansoni opsin-like receptor 0.0031 0.001 0.001
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0141 0.1921 0.9354
Loa Loa (eye worm) hypothetical protein 0.0031 0.001 0.0053
Schistosoma mansoni biogenic amine receptor 0.0031 0.001 0.001
Loa Loa (eye worm) melatonin receptor type 1A 0.0031 0.001 0.0053
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0083 0.092 0.0288
Loa Loa (eye worm) hypothetical protein 0.0031 0.001 0.0053
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0031 0.001 0.001
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor 0.0031 0.001 0.001
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0031 0.001 0.001
Schistosoma mansoni opsin-like receptor 0.0031 0.001 0.001
Brugia malayi larval opioid receptor 0.0031 0.001 0.0017
Schistosoma mansoni amine GPCR 0.0031 0.001 0.001
Loa Loa (eye worm) hypothetical protein 0.0031 0.001 0.0053
Brugia malayi AKH receptor 0.0031 0.001 0.0017
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0148 0.204 0.2032
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor 0.0031 0.001 0.001
Loa Loa (eye worm) hypothetical protein 0.0031 0.001 0.0053
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0031 0.001 0.001
Loa Loa (eye worm) hypothetical protein 0.0031 0.001 0.0053
Schistosoma mansoni adenoreceptor 0.0031 0.001 0.001
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.0361 0.573 0.5
Loa Loa (eye worm) hypothetical protein 0.0031 0.001 0.0053
Mycobacterium tuberculosis Probable reductase 0.0171 0.244 0.3357
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0031 0.001 0.001
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0031 0.001 0.001
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0148 0.204 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.001 0.0053
Schistosoma mansoni microtubule-associated protein tau 0.0607 1 1
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.0361 0.573 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0141 0.1921 0.9354
Loa Loa (eye worm) G-protein-linked acetylcholine receptor protein 2 0.0031 0.001 0.0053
Loa Loa (eye worm) hypothetical protein 0.0031 0.001 0.0053
Loa Loa (eye worm) TYRA-2 protein 0.0031 0.001 0.0053
Loa Loa (eye worm) G-protein coupled receptor 0.0031 0.001 0.0053
Brugia malayi hypothetical protein 0.0031 0.001 0.0017
Loa Loa (eye worm) hypothetical protein 0.0031 0.001 0.0053
Loa Loa (eye worm) hypothetical protein 0.0031 0.001 0.0053
Brugia malayi Zinc finger, C2H2 type family protein 0.0141 0.1921 0.3352
Brugia malayi Tachykinin-like peptides receptor 99D 0.0031 0.001 0.0017
Loa Loa (eye worm) hypothetical protein 0.0031 0.001 0.0053
Trichomonas vaginalis CAMK family protein kinase 0.0083 0.092 0.3937
Schistosoma mansoni opsin-like receptor 0.0031 0.001 0.001
Brugia malayi hypothetical protein 0.0031 0.001 0.0017
Brugia malayi ORL1-like opioid receptor 0.0031 0.001 0.0017
Loa Loa (eye worm) hypothetical protein 0.0031 0.001 0.0053
Loa Loa (eye worm) hypothetical protein 0.0031 0.001 0.0053

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 33 % Inhibition of beta-secretase 1 (BACE) was determined at the concentration of 2 uM ChEMBL. 14643307
Inhibition (binding) = 33 % Inhibition of beta-secretase 1 (BACE) was determined at the concentration of 2 uM ChEMBL. 14643307

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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