Detailed information for compound 434518

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1127.25 | Formula: C53H74N16O12
  • H donors: 14 H acceptors: 12 LogP: -2.86 Rotable bonds: 41
    Rule of 5 violations (Lipinski): 4
  • SMILES: NC(=O)C[C@@H](C(=O)N[C@H](C(=O)N1CC[C@@H](C1)C(=O)N[C@H](C(=O)N)CCCNC(=N)N)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](N(C(=O)Cc1ccc(cc1)O)C)Cc1ccc(cc1)O)Cc1ccccc1)CCC(=O)N
  • InChi: 1S/C53H74N16O12/c1-68(44(74)27-32-13-17-35(71)18-14-32)41(26-31-11-15-34(70)16-12-31)50(80)67-39(25-30-7-3-2-4-8-30)48(78)64-37(19-20-42(54)72)47(77)66-40(28-43(55)73)49(79)65-38(10-6-23-62-53(59)60)51(81)69-24-21-33(29-69)46(76)63-36(45(56)75)9-5-22-61-52(57)58/h2-4,7-8,11-18,33,36-41,70-71H,5-6,9-10,19-29H2,1H3,(H2,54,72)(H2,55,73)(H2,56,75)(H,63,76)(H,64,78)(H,65,79)(H,66,77)(H,67,80)(H4,57,58,61)(H4,59,60,62)/t33-,36-,37-,38-,39-,40-,41+/m0/s1
  • InChiKey: QSWYUUWOWAFPRH-PDQNOIBYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens arginine vasopressin receptor 1A Starlite/ChEMBL References

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
Loa Loa (eye worm) glycosyl hydrolase family 2 0.0976 0.6132 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0046 0.0111 1
Echinococcus granulosus expressed conserved protein 0.0089 0.0392 0.0949
Echinococcus multilocularis Niemann Pick C1 protein 0.0136 0.0693 0.0693
Leishmania major 4-coumarate:coa ligase-like protein 0.0046 0.0111 0.5
Schistosoma mansoni hypothetical protein 0.0165 0.0882 0.2135
Trichomonas vaginalis beta-galactosidase, putative 0.1023 0.6439 1
Loa Loa (eye worm) hypothetical protein 0.0616 0.3804 0.6204
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0038 0.0093
Schistosoma mansoni hypothetical protein 0.0039 0.0068 0.0165
Schistosoma mansoni cellular tumor antigen P53 0.0048 0.0123 0.0297
Echinococcus granulosus Niemann Pick C1 protein 0.0095 0.0429 0.1039
Schistosoma mansoni hypothetical protein 0.0039 0.0068 0.0165
Schistosoma mansoni hypothetical protein 0.0039 0.0068 0.0165
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0125 0.0204
Schistosoma mansoni survival motor neuron protein 0.0047 0.0115 0.0278
Loa Loa (eye worm) hypothetical protein 0.0034 0.0036 0.0058
Echinococcus granulosus tumor protein p63 0.0326 0.1927 0.4666
Onchocerca volvulus 0.0048 0.0123 0.0947
Loa Loa (eye worm) hypothetical protein 0.0033 0.0026 0.0043
Loa Loa (eye worm) hypothetical protein 0.0095 0.0429 0.07
Brugia malayi Glycosyl hydrolases family 2, sugar binding domain containing protein 0.0976 0.6132 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0046 0.0111 0.5
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0201 0.1115 0.1819
Echinococcus granulosus geminin 0.0165 0.0882 0.2135
Loa Loa (eye worm) hypothetical protein 0.0041 0.0078 0.0126
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0026 0.0043
Echinococcus granulosus Protein patched homolog 1 0.0041 0.0078 0.0188
Schistosoma mansoni hypothetical protein 0.0033 0.0026 0.0064
Echinococcus granulosus Niemann Pick C1 protein 0.0136 0.0693 0.1679
Loa Loa (eye worm) hypothetical protein 0.0046 0.0111 0.0181
Schistosoma mansoni microtubule-associated protein tau 0.0667 0.413 1
Schistosoma mansoni patched 1 0.0041 0.0078 0.0188
Echinococcus multilocularis tumor protein p63 0.0326 0.1927 0.1927
Schistosoma mansoni hypothetical protein 0.0165 0.0882 0.2135
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0038 0.0093
Loa Loa (eye worm) beta-glucuronidase 0.0948 0.5953 0.9708
Entamoeba histolytica acyl-coA synthetase, putative 0.0046 0.0111 0.0171
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0125 0.0204
Loa Loa (eye worm) hypothetical protein 0.0046 0.0111 0.0181
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0046 0.0111 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0036 0.0058
Loa Loa (eye worm) hypothetical protein 0.0046 0.0111 0.0181
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.0115 0.0188
Mycobacterium ulcerans acyl-CoA synthetase 0.0046 0.0111 1
Brugia malayi hypothetical protein 0.0228 0.1293 0.2108
Trichomonas vaginalis conserved hypothetical protein 0.1023 0.6439 1
Brugia malayi Pre-SET motif family protein 0.0201 0.1115 0.1819
Onchocerca volvulus 0.0229 0.1295 1
Echinococcus granulosus microtubule associated protein 2 0.0667 0.413 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0123 0.02
Loa Loa (eye worm) hypothetical protein 0.0034 0.0036 0.0058
Entamoeba histolytica acyl-CoA synthetase, putative 0.0046 0.0111 0.0171
Loa Loa (eye worm) hypothetical protein 0.0048 0.0125 0.0204
Brugia malayi manba-prov protein 0.0332 0.1962 0.32
Onchocerca volvulus 0.0047 0.0115 0.0888
Loa Loa (eye worm) hypothetical protein 0.005 0.0137 0.0223
Echinococcus multilocularis microtubule associated protein 2 0.0667 0.413 0.413
Schistosoma mansoni hypothetical protein 0.0039 0.0068 0.0165
Loa Loa (eye worm) hypothetical protein 0.0034 0.0036 0.0058
Echinococcus multilocularis survival motor neuron protein 1 0.0228 0.1293 0.1293
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0 0.5
Entamoeba histolytica acyl-CoA synthetase, putative 0.0046 0.0111 0.0171
Echinococcus granulosus sterol regulatory element binding protein 0.0041 0.0078 0.0188
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0097 0.0439 0.1062
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0034 0.0036 0.5
Loa Loa (eye worm) hypothetical protein 0.0228 0.1293 0.2108
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0046 0.0111 1
Brugia malayi hypothetical protein 0.0035 0.0038 0.0062
Trichomonas vaginalis set domain proteins, putative 0.0229 0.1295 0.1914
Echinococcus multilocularis sterol regulatory element binding protein 0.0041 0.0078 0.0078
Schistosoma mansoni hypothetical protein 0.0035 0.0038 0.0093
Mycobacterium ulcerans hypothetical protein 0.0046 0.0111 1
Schistosoma mansoni beta-mannosidase 0.0332 0.1962 0.4751
Entamoeba histolytica beta-galactosidase, putative 0.0691 0.429 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0046 0.0111 0.5
Echinococcus multilocularis expressed conserved protein 0.0089 0.0392 0.0392
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0046 0.0111 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0038 0.0038
Onchocerca volvulus 0.0046 0.0111 0.0858
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0046 0.0111 1
Brugia malayi CHE-14 protein 0.0041 0.0078 0.0126
Echinococcus multilocularis Niemann Pick C1 protein 0.0095 0.0429 0.0429
Plasmodium falciparum acyl-CoA synthetase 0.0034 0.0036 0.5
Echinococcus granulosus survival motor neuron protein 1 0.0228 0.1293 0.313
Trichomonas vaginalis glycoside hydrolase, putative 0.1023 0.6439 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0046 0.0111 1
Brugia malayi Beta-glucuronidase precursor 0.0948 0.5953 0.9708
Brugia malayi AMP-binding enzyme family protein 0.0046 0.0111 0.0181
Plasmodium vivax acyl-CoA synthetase, putative 0.0034 0.0036 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0046 0.0111 0.5
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0046 0.0111 1
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0041 0.0078 0.0126
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0046 0.0111 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0036 0.0058
Echinococcus multilocularis protein patched 0.0041 0.0078 0.0078
Echinococcus multilocularis protein dispatched 1 0.0047 0.0115 0.0115
Brugia malayi AMP-binding enzyme family protein 0.0046 0.0111 0.0181
Trichomonas vaginalis beta-mannosidase, putative 0.0332 0.1962 0.2963
Brugia malayi AMP-binding enzyme family protein 0.0046 0.0111 0.0181
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0125 0.0204
Echinococcus multilocularis geminin 0.0165 0.0882 0.0882
Schistosoma mansoni hypothetical protein 0.0359 0.2141 0.5184
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0095 0.0429 0.0919
Brugia malayi Niemann-Pick C1 protein precursor 0.0095 0.0429 0.07
Mycobacterium ulcerans acyl-CoA synthetase 0.0046 0.0111 1
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0034 0.0036 0.139
Schistosoma mansoni hypothetical protein 0.0047 0.0115 0.0278

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Agonist activity at human oxytocin receptor expressed in CHO cells assessed as accumulation of inositol phosphate up to 1 uM ChEMBL. 17850055
Activity (functional) Agonist activity at human vasopressin V1a receptor expressed in CHO cells assessed as accumulation of inositol phosphate up to 1 uM ChEMBL. 17850055
Activity (functional) 0 Agonist activity at human vasopressin V1a receptor expressed in CHO cells assessed as accumulation of inositol phosphate up to 1 uM ChEMBL. 17850055
Activity (functional) 0 Agonist activity at human oxytocin receptor expressed in CHO cells assessed as accumulation of inositol phosphate up to 1 uM ChEMBL. 17850055
Ki (binding) = 0.032 nM Inhibition of human vasopressin V1a receptor expressed in CHO cells by polarisation binding assay using 384-well plate membranes ChEMBL. 17850055
Ki (binding) = 0.032 nM Inhibition of human vasopressin V1a receptor expressed in CHO cells by polarisation binding assay using 384-well plate membranes ChEMBL. 17850055
Ki (binding) = 0.036 nM Inhibition of human vasopressin V1a receptor expressed in CHO cells by polarisation binding assay using 96-well plate membranes ChEMBL. 17850055
Ki (binding) = 0.036 nM Inhibition of human vasopressin V1a receptor expressed in CHO cells by polarisation binding assay using 96-well plate membranes ChEMBL. 17850055
Ki (binding) = 0.21 nM Inhibition of human vasopressin V1a receptor expressed in COS7 cells by HTRF-FRET assay using 96-well plate membranes ChEMBL. 17850055
Ki (binding) = 0.21 nM Inhibition of human vasopressin V1a receptor expressed in COS7 cells by HTRF-FRET assay using 384-well plate membranes ChEMBL. 17850055
Ki (binding) = 0.21 nM Inhibition of human vasopressin V1a receptor expressed in COS7 cells by HTRF-FRET assay using 96-well plate membranes ChEMBL. 17850055
Ki (binding) = 0.21 nM Inhibition of human vasopressin V1a receptor expressed in COS7 cells by HTRF-FRET assay using 384-well plate membranes ChEMBL. 17850055
Ki (binding) = 0.28 nM Inhibition of human vasopressin V1a receptor expressed in COS7 cells by HTRF-FRET assay using 96-well plate cells ChEMBL. 17850055
Ki (binding) = 0.28 nM Inhibition of human vasopressin V1a receptor expressed in COS7 cells by HTRF-FRET assay using 96-well plate cells ChEMBL. 17850055

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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