Detailed information for compound 402625

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 2266.18 | Formula: C95H140N26O31P4
  • H donors: 14 H acceptors: 19 LogP: -9.85 Rotable bonds: 47
    Rule of 5 violations (Lipinski): 4
  • SMILES: Nc1[nH]c(=O)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@H](C1)OP(=O)(OC[C@H]1O[C@H](C[C@@H]1OP(=O)(OC[C@H]1O[C@H](C[C@@H]1OP(=O)(OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1nc(N)[nH]c2=O)O)n1cnc2c1nc(N)[nH]c2=O)O)n1cnc2c1nc(N)[nH]c2=O)O)COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COCc1ccc(c(c1)OCc1ccccc1)OCc1ccccc1)n1cc(C)c(=O)[nH]c1=O)O.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC
  • InChi: 1S/C71H80N22O31P4.4C6H15N/c1-33-20-89(71(100)88-62(33)95)50-16-40(45(117-50)24-109-21-36-12-13-38(110-22-34-8-4-2-5-9-34)39(14-36)111-23-35-10-6-3-7-11-35)121-126(103,104)113-26-47-42(18-52(119-47)92-31-78-56-60(92)82-69(74)86-65(56)98)123-128(107,108)115-28-48-43(19-53(120-48)93-32-79-57-61(93)83-70(75)87-66(57)99)124-127(105,106)114-27-46-41(17-51(118-46)91-30-77-55-59(91)81-68(73)85-64(55)97)122-125(101,102)112-25-44-37(94)15-49(116-44)90-29-76-54-58(90)80-67(72)84-63(54)96;4*1-4-7(5-2)6-3/h2-14,20,29-32,37,40-53,94H,15-19,21-28H2,1H3,(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H,88,95,100)(H3,72,80,84,96)(H3,73,81,85,97)(H3,74,82,86,98)(H3,75,83,87,99);4*4-6H2,1-3H3/t37-,40-,41-,42-,43-,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+;;;;/m0..../s1
  • InChiKey: WUQUYCWDFRIIJO-VOSHOLBESA-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
Brugia malayi Dopamine receptor protein 1, putative (partial) 0.0174 0.0354 1
Loa Loa (eye worm) G-protein coupled receptor 0.0174 0.0354 1
Brugia malayi follicle stimulating hormone receptor 0.0174 0.0354 1
Loa Loa (eye worm) hypothetical protein 0.0174 0.0354 1
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0174 0.0354 0.5
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0174 0.0354 0.5
Schistosoma mansoni adenoreceptor 0.0174 0.0354 0.5
Loa Loa (eye worm) hypothetical protein 0.0174 0.0354 1
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0607 0.3355 0.5
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0174 0.0354 0.5
Onchocerca volvulus 0.0174 0.0354 0.5
Loa Loa (eye worm) G-protein coupled receptor 0.0174 0.0354 1
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0174 0.0354 0.5
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0607 0.3355 0.5
Loa Loa (eye worm) hypothetical protein 0.0174 0.0354 1
Loa Loa (eye worm) hypothetical protein 0.0174 0.0354 1
Brugia malayi AKH receptor 0.0174 0.0354 1
Schistosoma mansoni biogenic amine receptor 0.0174 0.0354 0.5
Onchocerca volvulus 0.0174 0.0354 0.5
Loa Loa (eye worm) hypothetical protein 0.0174 0.0354 1
Schistosoma mansoni biogenic amine receptor 0.0174 0.0354 0.5
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0607 0.3355 0.5
Schistosoma mansoni alpha-1 adrenergic receptor 0.0174 0.0354 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0174 0.0354 0.5
Onchocerca volvulus 0.0174 0.0354 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0174 0.0354 0.5
Loa Loa (eye worm) hypothetical protein 0.0174 0.0354 1
Brugia malayi neuropeptide F receptor 0.0174 0.0354 1
Schistosoma mansoni myosin xvIII 0.0174 0.0354 0.5
Loa Loa (eye worm) hypothetical protein 0.0174 0.0354 1
Schistosoma mansoni amine GPCR 0.0174 0.0354 0.5
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) 0.0174 0.0354 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0174 0.0354 0.5
Onchocerca volvulus 0.0174 0.0354 0.5
Onchocerca volvulus 0.0174 0.0354 0.5
Brugia malayi GnHR receptor homolog 0.0174 0.0354 1
Loa Loa (eye worm) hypothetical protein 0.0174 0.0354 1
Onchocerca volvulus 0.0174 0.0354 0.5
Loa Loa (eye worm) hypothetical protein 0.0174 0.0354 1
Onchocerca volvulus Neuropeptide F receptor homolog 0.0174 0.0354 0.5
Loa Loa (eye worm) hypothetical protein 0.0174 0.0354 1
Loa Loa (eye worm) melatonin receptor type 1A 0.0174 0.0354 1
Loa Loa (eye worm) hypothetical protein 0.0174 0.0354 1
Brugia malayi hypothetical protein 0.0174 0.0354 1
Brugia malayi G-protein coupled receptor 0.0174 0.0354 1
Schistosoma mansoni hypothetical protein 0.0174 0.0354 0.5
Brugia malayi Dopamine receptor protein 2 0.0174 0.0354 1
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0607 0.3355 0.5
Loa Loa (eye worm) hypothetical protein 0.0174 0.0354 1
Brugia malayi G-protein coupled receptor 0.0174 0.0354 1
Loa Loa (eye worm) hypothetical protein 0.0174 0.0354 1
Echinococcus multilocularis neuropeptide s receptor 0.1567 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0174 0.0354 0.5
Loa Loa (eye worm) hypothetical protein 0.0174 0.0354 1
Brugia malayi hypothetical protein 0.0174 0.0354 1
Schistosoma mansoni histamine h1 receptor 0.0174 0.0354 0.5
Onchocerca volvulus 0.0174 0.0354 0.5
Brugia malayi sulfakinin receptor protein 0.0174 0.0354 1
Onchocerca volvulus 0.0174 0.0354 0.5
Chlamydia trachomatis enoyl-acyl-carrier protein reductase 0.0607 0.3355 0.5
Schistosoma mansoni neuropeptide receptor 0.0174 0.0354 0.5
Loa Loa (eye worm) hypothetical protein 0.0174 0.0354 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0174 0.0354 0.5
Schistosoma mansoni neuropeptide receptor 0.0174 0.0354 0.5
Loa Loa (eye worm) hypothetical protein 0.0174 0.0354 1
Schistosoma mansoni opsin-like receptor 0.0174 0.0354 0.5
Loa Loa (eye worm) hypothetical protein 0.0174 0.0354 1
Loa Loa (eye worm) neuropeptide F receptor 0.0174 0.0354 1
Loa Loa (eye worm) hypothetical protein 0.0174 0.0354 1
Schistosoma mansoni peptide (allatostatin)-like receptor 0.0174 0.0354 0.5
Brugia malayi hypothetical protein 0.0174 0.0354 1
Loa Loa (eye worm) hypothetical protein 0.0174 0.0354 1
Brugia malayi gonadotropin-releasing hormone receptor 2 0.0174 0.0354 1
Loa Loa (eye worm) hypothetical protein 0.0174 0.0354 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0174 0.0354 0.5
Brugia malayi hypothetical protein 0.0174 0.0354 1
Loa Loa (eye worm) hypothetical protein 0.0174 0.0354 1
Schistosoma mansoni neuropeptide f receptor 76f 0.0174 0.0354 0.5
Onchocerca volvulus 0.0174 0.0354 0.5
Loa Loa (eye worm) hypothetical protein 0.0174 0.0354 1
Onchocerca volvulus 0.0174 0.0354 0.5
Brugia malayi hypothetical protein 0.0174 0.0354 1
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0607 0.3355 0.5
Brugia malayi ORL1-like opioid receptor 0.0174 0.0354 1
Schistosoma mansoni neuropeptide receptor 0.0174 0.0354 0.5
Echinococcus granulosus neuropeptide receptor A26 0.1567 1 1
Loa Loa (eye worm) hypothetical protein 0.0174 0.0354 1
Schistosoma mansoni biogenic amine receptor 0.0174 0.0354 0.5
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor 0.0174 0.0354 0.5
Schistosoma mansoni hypothetical protein 0.0174 0.0354 0.5
Onchocerca volvulus 0.0174 0.0354 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0174 0.0354 0.5
Brugia malayi Tachykinin-like peptides receptor 99D 0.0174 0.0354 1
Onchocerca volvulus 0.0174 0.0354 0.5
Loa Loa (eye worm) hypothetical protein 0.0174 0.0354 1
Schistosoma mansoni thyrotropin-releasing hormone receptor 0.0174 0.0354 0.5
Brugia malayi putative neuropeptide receptor NPR1 0.0174 0.0354 1
Loa Loa (eye worm) hypothetical protein 0.0174 0.0354 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0174 0.0354 1
Schistosoma mansoni amine GPCR 0.0174 0.0354 0.5
Loa Loa (eye worm) 5-hydroxytryptamine 2C receptor 0.0174 0.0354 1
Brugia malayi Dopamine receptor protein 1 0.0174 0.0354 1
Brugia malayi Serotonin receptor 0.0174 0.0354 1
Brugia malayi Serotonin receptor 0.0174 0.0354 1
Schistosoma mansoni opsin-like receptor 0.0174 0.0354 0.5
Loa Loa (eye worm) hypothetical protein 0.0174 0.0354 1
Brugia malayi Unidentified vitellogenin-linked transcript protein 6, putative 0.0174 0.0354 1
Plasmodium falciparum enoyl-acyl carrier reductase 0.0607 0.3355 0.5
Echinococcus multilocularis neuropeptide receptor A26 0.1567 1 1
Loa Loa (eye worm) TYRA-2 protein 0.0174 0.0354 1
Loa Loa (eye worm) hypothetical protein 0.0174 0.0354 1
Loa Loa (eye worm) hypothetical protein 0.0174 0.0354 1
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0174 0.0354 0.5
Schistosoma mansoni neuropeptide F-like receptor 0.0174 0.0354 0.5
Schistosoma mansoni amine GPCR 0.0174 0.0354 0.5
Brugia malayi hypothetical protein 0.0174 0.0354 1
Brugia malayi hypothetical protein 0.0174 0.0354 1
Loa Loa (eye worm) hypothetical protein 0.0174 0.0354 1
Schistosoma mansoni biogenic amine (5HT) receptor 0.0174 0.0354 0.5
Loa Loa (eye worm) hypothetical protein 0.0174 0.0354 1
Schistosoma mansoni hypothetical protein 0.0174 0.0354 0.5
Brugia malayi putative neuropeptide receptor 0.0174 0.0354 1
Loa Loa (eye worm) hypothetical protein 0.0174 0.0354 1
Loa Loa (eye worm) gonadotropin-releasing hormone receptor 2 0.0174 0.0354 1
Schistosoma mansoni amine GPCR 0.0174 0.0354 0.5
Schistosoma mansoni growth hormone secretagogue receptor 0.0174 0.0354 0.5
Loa Loa (eye worm) hypothetical protein 0.0174 0.0354 1
Schistosoma mansoni amine GPCR 0.0174 0.0354 0.5
Loa Loa (eye worm) unidentified vitellogenin-linked transcript protein 6 0.0174 0.0354 1
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0607 0.3355 0.5
Schistosoma mansoni histamine-responsive GPCR (AAF21638) 0.0174 0.0354 0.5
Trichomonas vaginalis hypothetical protein 0.0607 0.3355 0.5
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor 0.0174 0.0354 0.5
Brugia malayi Serotonin/octopamine receptor family protein 7 0.0174 0.0354 1
Loa Loa (eye worm) hypothetical protein 0.0174 0.0354 1
Loa Loa (eye worm) hypothetical protein 0.0174 0.0354 1
Schistosoma mansoni biogenic amine (5HT) receptor 0.0174 0.0354 0.5
Schistosoma mansoni neuropeptide F-like receptor 0.0174 0.0354 0.5
Loa Loa (eye worm) hypothetical protein 0.0174 0.0354 1
Brugia malayi hypothetical protein 0.0174 0.0354 1
Onchocerca volvulus 0.0174 0.0354 0.5
Brugia malayi G protein-coupled receptor 0.0174 0.0354 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0174 0.0354 0.5
Schistosoma mansoni neuropeptide receptor 0.0174 0.0354 0.5
Onchocerca volvulus 0.0174 0.0354 0.5
Loa Loa (eye worm) hypothetical protein 0.0174 0.0354 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0174 0.0354 0.5
Schistosoma mansoni opsin-like receptor 0.0174 0.0354 0.5
Brugia malayi hypothetical protein 0.0174 0.0354 1
Schistosoma mansoni peptide (allatostatin/somatostatin)-like receptor 0.0174 0.0354 0.5
Loa Loa (eye worm) hypothetical protein 0.0174 0.0354 1
Loa Loa (eye worm) hypothetical protein 0.0174 0.0354 1
Loa Loa (eye worm) hypothetical protein 0.0174 0.0354 1
Loa Loa (eye worm) hypothetical protein 0.0174 0.0354 1
Brugia malayi Melatonin receptor type 1A 0.0174 0.0354 1
Brugia malayi neuropeptide F receptor 0.0174 0.0354 1
Onchocerca volvulus 0.0174 0.0354 0.5
Loa Loa (eye worm) hypothetical protein 0.0174 0.0354 1
Onchocerca volvulus 0.0174 0.0354 0.5
Brugia malayi hypothetical protein 0.0174 0.0354 1
Brugia malayi G-protein-linked acetylcholine receptor protein 2, putative 0.0174 0.0354 1
Onchocerca volvulus 0.0174 0.0354 0.5
Loa Loa (eye worm) G-protein-linked acetylcholine receptor protein 2 0.0174 0.0354 1
Brugia malayi Dopamine receptor 0.0174 0.0354 1
Loa Loa (eye worm) hypothetical protein 0.0174 0.0354 1
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0174 0.0354 0.5
Brugia malayi G protein-coupled receptor F59B2.13 0.0174 0.0354 1
Brugia malayi larval opioid receptor 0.0174 0.0354 1
Loa Loa (eye worm) hypothetical protein 0.0174 0.0354 1
Loa Loa (eye worm) hypothetical protein 0.0174 0.0354 1
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0174 0.0354 0.5
Schistosoma mansoni hypothetical protein 0.0174 0.0354 0.5
Brugia malayi RE15519p 0.0174 0.0354 1
Loa Loa (eye worm) hypothetical protein 0.0174 0.0354 1
Loa Loa (eye worm) neuropeptide F receptor 0.0174 0.0354 1

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) > 40 uM Cytotoxicity was measured against MT-4 cells using MTT assay. ChEMBL. 9733490
CC50 (functional) > 40 uM Cytotoxicity was measured against MT-4 cells using MTT assay. ChEMBL. 9733490
IC50 (functional) = 0.66 uM In vitro inhibitory activity for cytopathicities induced by HIV-1III B against MT-4 cells. ChEMBL. 9733490
IC50 (functional) = 0.66 uM In vitro inhibitory activity for cytopathicities induced by HIV-1III B against MT-4 cells. ChEMBL. 9733490

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 9733490

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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