Detailed information for compound 378291

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1315.44 | Formula: C62H82N20O13
  • H donors: 15 H acceptors: 13 LogP: -0.89 Rotable bonds: 45
    Rule of 5 violations (Lipinski): 4
  • SMILES: [N-]=[N+]=Nc1ccc(cc1)CC(=O)N([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)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O)CCCN=C(N)N)CCCN=C(N)N)CC(=O)N)CCC(=O)N)Cc1ccccc1)Cc1ccc(cc1)O)C
  • InChi: 1S/C62H82N20O13/c1-81(52(87)33-38-13-19-39(20-14-38)79-80-70)49(32-37-17-23-41(84)24-18-37)59(94)78-46(31-35-8-3-2-4-9-35)56(91)73-43(25-26-50(63)85)55(90)77-47(34-51(64)86)57(92)75-44(11-6-28-72-62(68)69)60(95)82-29-7-12-48(82)58(93)74-42(10-5-27-71-61(66)67)54(89)76-45(53(65)88)30-36-15-21-40(83)22-16-36/h2-4,8-9,13-24,42-49,83-84H,5-7,10-12,25-34H2,1H3,(H2,63,85)(H2,64,86)(H2,65,88)(H,73,91)(H,74,93)(H,75,92)(H,76,89)(H,77,90)(H,78,94)(H4,66,67,71)(H4,68,69,72)/t42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
  • InChiKey: ZFWDLVGJBOEMQX-XJIZABAQSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Vasopressin V1a receptor Starlite/ChEMBL References
Rattus norvegicus Oxytocin receptor Starlite/ChEMBL References
Rattus norvegicus Vasopressin V2 receptor 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
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Vasopressin V1a receptor   424 aa 400 aa 21.8 %
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor Vasopressin V2 receptor   371 aa 382 aa 22.5 %
Echinococcus multilocularis allatostatin A receptor Oxytocin receptor   388 aa 311 aa 21.9 %
Echinococcus multilocularis neuropeptides capa receptor Vasopressin V1a receptor   424 aa 462 aa 19.5 %
Echinococcus granulosus neuropeptide receptor Oxytocin receptor   388 aa 324 aa 21.9 %
Echinococcus multilocularis neuropeptide receptor Oxytocin receptor   388 aa 324 aa 21.6 %
Echinococcus granulosus allatostatin A receptor Oxytocin receptor   388 aa 313 aa 23.6 %
Echinococcus granulosus orexin receptor type 2 Oxytocin receptor   388 aa 338 aa 24.3 %
Schistosoma mansoni biogenic amine (5HT) receptor Vasopressin V2 receptor   371 aa 357 aa 21.6 %
Onchocerca volvulus Phospholipase d-related homolog Oxytocin receptor   388 aa 330 aa 20.0 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Vasopressin V2 receptor   371 aa 314 aa 21.3 %
Onchocerca volvulus Vasopressin V2 receptor   371 aa 331 aa 21.4 %
Onchocerca volvulus Vasopressin V1a receptor   424 aa 347 aa 21.9 %
Onchocerca volvulus Vasopressin V2 receptor   371 aa 315 aa 22.5 %
Onchocerca volvulus Oxytocin receptor   388 aa 327 aa 23.9 %
Echinococcus multilocularis orexin receptor type 2 Oxytocin receptor   388 aa 332 aa 23.2 %
Echinococcus granulosus thyrotropin releasing hormone receptor Vasopressin V2 receptor   371 aa 310 aa 20.3 %
Loa Loa (eye worm) hypothetical protein Vasopressin V1a receptor   424 aa 382 aa 22.8 %
Echinococcus multilocularis rhodopsin orphan GPCR Vasopressin V1a receptor   424 aa 370 aa 21.9 %
Onchocerca volvulus Vasopressin V1a receptor   424 aa 378 aa 21.4 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Oxytocin receptor   388 aa 346 aa 24.0 %
Brugia malayi GnHR receptor homolog Vasopressin V2 receptor   371 aa 304 aa 22.4 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Oxytocin receptor   388 aa 349 aa 22.9 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Oxytocin receptor   388 aa 323 aa 21.7 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Oxytocin receptor   388 aa 327 aa 19.3 %
Schistosoma mansoni adenoreceptor Vasopressin V2 receptor   371 aa 317 aa 26.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0222 0.0939 0.8197
Trichomonas vaginalis PIKK family atypical protein kinase 0.0137 0.0393 0.2914
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.009 0.0092 0.0011
Mycobacterium ulcerans zinc metalloprotease 0.0102 0.017 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0154 0.0504 0.3986
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0222 0.0939 0.1512
Loa Loa (eye worm) hypothetical protein 0.0102 0.017 0.0448
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0251 0.1125 0.3371
Trichomonas vaginalis PIKK family atypical protein kinase 0.0201 0.0805 0.6901
Mycobacterium leprae probable zinc metalloprotease 0.0102 0.017 0.5
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0154 0.0504 0.0426
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0103 0.0176 0.0812
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0102 0.017 0.0387
Trichomonas vaginalis PIKK family atypical protein kinase 0.0201 0.0805 0.6901
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0201 0.0805 0.1048
Loa Loa (eye worm) hypothetical protein 0.0077 0.0011 0.003
Brugia malayi Peptidase family M13 containing protein 0.0102 0.017 0.021
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0222 0.0939 0.0864
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0103 0.0176 0.0413
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0206 0.0834 0.718
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.012 0.0287 0.2992
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0173 0.0623 0.0546
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.1638 1 1
Echinococcus granulosus serine protein kinase ATM 0.009 0.0092 0.0011
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0099 0.0153 0.0896
Loa Loa (eye worm) hypothetical protein 0.0077 0.0011 0.003
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0251 0.1125 1
Schistosoma mansoni fkbp-rapamycin associated protein 0.009 0.0092 0.0048
Trichomonas vaginalis PIKK family atypical protein kinase 0.0154 0.0504 0.3986
Entamoeba histolytica hypothetical protein 0.0206 0.0834 0.718
Trichomonas vaginalis PIKK family atypical protein kinase 0.0175 0.0637 0.5277
Trichomonas vaginalis PIKK family atypical protein kinase 0.0196 0.0771 0.6573
Trichomonas vaginalis PIKK family atypical protein kinase 0.0196 0.0771 0.6573
Loa Loa (eye worm) phosphatidylinositol 3 0.0154 0.0504 0.1326
Trichomonas vaginalis PIKK family atypical protein kinase 0.0196 0.0771 0.6573
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0154 0.0504 0.5325
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0222 0.0939 0.8197
Leishmania major hypothetical protein, conserved 0.0603 0.3378 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0175 0.0638 0.5282
Toxoplasma gondii target of rapamycin (TOR), putative 0.0196 0.0771 1
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0103 0.0176 0.0812
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.009 0.0092 0.0048
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0196 0.0773 0.1837
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0201 0.0805 0.8567
Trichomonas vaginalis PIKK family atypical protein kinase 0.0175 0.0638 0.5282
Loa Loa (eye worm) hypothetical protein 0.0099 0.0153 0.0403
Trichomonas vaginalis PIKK family atypical protein kinase 0.0175 0.0637 0.5277
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0103 0.0176 0.0226
Loa Loa (eye worm) hypothetical protein 0.0102 0.017 0.0448
Loa Loa (eye worm) hypothetical protein 0.0173 0.0623 0.1639
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0222 0.0939 0.1512
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0447 0.238 0.2317
Trichomonas vaginalis PIKK family atypical protein kinase 0.0154 0.0504 0.3986
Loa Loa (eye worm) hypothetical protein 0.009 0.0092 0.0243
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0181 0.0678 0.5676
Loa Loa (eye worm) hypothetical protein 0.0077 0.0011 0.003
Brugia malayi Angiotensin-converting enzyme family protein 0.0669 0.3799 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0251 0.1125 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0181 0.0678 0.5676
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0447 0.238 1
Echinococcus granulosus phosphatidylinositol 3 kinase regulatory subunit 0.0093 0.0116 0.0035
Echinococcus granulosus endothelin converting enzyme 1 0.0102 0.017 0.009
Giardia lamblia GTOR 0.0222 0.0939 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0196 0.0771 0.6573
Trypanosoma cruzi hypothetical protein, conserved 0.0568 0.3155 1
Loa Loa (eye worm) hypothetical protein 0.0078 0.002 0.0053
Trichomonas vaginalis PIKK family atypical protein kinase 0.0201 0.0805 0.6901
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0103 0.0176 0.0812
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0222 0.0939 0.2763
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0154 0.0504 0.1344
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0154 0.0504 0.0426
Loa Loa (eye worm) hypothetical protein 0.0077 0.0011 0.003
Trichomonas vaginalis PIKK family atypical protein kinase 0.0201 0.0805 0.6901
Trichomonas vaginalis PIKK family atypical protein kinase 0.0131 0.036 0.2587
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0222 0.0939 0.3729
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0154 0.0504 0.5325
Trichomonas vaginalis PIKK family atypical protein kinase 0.018 0.0672 0.561
Echinococcus multilocularis serine protein kinase ATM 0.009 0.0092 0.0011
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.0102 0.017 0.5
Echinococcus granulosus serine:threonine protein kinase SMG1 0.009 0.0092 0.0011
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0154 0.0504 0.1344
Loa Loa (eye worm) hypothetical protein 0.0102 0.017 0.0448
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0222 0.0939 0.2763
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0136 0.0387 0.3914
Trichomonas vaginalis PIKK family atypical protein kinase 0.0154 0.0504 0.3986
Trichomonas vaginalis PIKK family atypical protein kinase 0.018 0.0672 0.561
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0154 0.0504 0.1838
Trichomonas vaginalis PIKK family atypical protein kinase 0.0175 0.0638 0.5282
Trypanosoma cruzi target of rapamycin kinase 3 0.0201 0.0805 0.2328
Loa Loa (eye worm) phosphatidylinositol 3 0.0222 0.0939 0.247
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0103 0.0176 0.0812
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0447 0.238 0.2317
Trichomonas vaginalis PIKK family atypical protein kinase 0.0201 0.0805 0.6901
Trichomonas vaginalis PIKK family atypical protein kinase 0.0175 0.0637 0.5277
Trichomonas vaginalis PIKK family atypical protein kinase 0.0158 0.0527 0.4211
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0103 0.0176 0.0812
Trichomonas vaginalis PIKK family atypical protein kinase 0.0196 0.0771 0.6573
Trichomonas vaginalis conserved hypothetical protein 0.0099 0.0153 0.0589
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.0669 0.3799 1
Loa Loa (eye worm) hypothetical protein 0.0077 0.0011 0.003
Trichomonas vaginalis PIKK family atypical protein kinase 0.0175 0.0638 0.5282
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0251 0.1125 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0103 0.0176 0.1801
Trichomonas vaginalis PIKK family atypical protein kinase 0.0222 0.0939 0.8197
Trichomonas vaginalis PIKK family atypical protein kinase 0.0196 0.0771 0.6573
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0216 0.0901 0.7832
Trichomonas vaginalis PIKK family atypical protein kinase 0.0222 0.0939 0.8197
Trichomonas vaginalis PIKK family atypical protein kinase 0.0222 0.0939 0.8197
Trichomonas vaginalis PIKK family atypical protein kinase 0.0131 0.036 0.2587
Loa Loa (eye worm) hypothetical protein 0.0077 0.0011 0.003
Trichomonas vaginalis PIKK family atypical protein kinase 0.0196 0.0771 0.6573
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0251 0.1125 0.2785
Toxoplasma gondii peptidase family M13 protein 0.0102 0.017 0.1145
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0103 0.0176 0.0274
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.0102 0.017 0.021
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0154 0.0504 0.111
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0173 0.0623 0.143
Brugia malayi SH2 domain containing protein 0.0367 0.1866 0.4783
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0222 0.0939 0.2282
Trichomonas vaginalis PIKK family atypical protein kinase 0.0154 0.0504 0.3986
Echinococcus multilocularis endothelin converting enzyme 1 0.0102 0.017 0.009
Trichomonas vaginalis PIKK family atypical protein kinase 0.0131 0.036 0.2587
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0173 0.0623 0.0546
Loa Loa (eye worm) phosphatidylinositol 3 0.0402 0.2089 0.5498
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0251 0.1125 0.3371
Loa Loa (eye worm) hypothetical protein 0.0367 0.1866 0.491
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.009 0.0092 0.0899
Echinococcus multilocularis phosphatidylinositol 3 kinase regulatory subunit 0.0093 0.0116 0.0035
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0222 0.0939 0.0864
Trichomonas vaginalis PIKK family atypical protein kinase 0.0146 0.0454 0.3503
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0222 0.0939 1
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0222 0.0939 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0251 0.1125 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0127 0.0332 0.2316

Activities

Activity type Activity value Assay description Source Reference
Kd (binding) = 0.15 nM Tested for dissociation constant at V1a receptor of rat liver membrane ChEMBL. 8021923
Kd (binding) = 0.15 nM Tested for dissociation constant at V1a receptor of rat liver membrane ChEMBL. 8021923
Ki (binding) = 0.12 nM Inhibition constant for V1a receptor of rat liver membrane ChEMBL. 8021923
Ki (binding) = 0.12 nM Inhibition constant for V1a receptor of rat liver membrane ChEMBL. 8021923
Ki (binding) = 0.2 nM Tested for inhibition constant determined from vasopressin induced inositol phosphates accumulation performed on WRK1 cell line of V1a receptor subtype ChEMBL. 8021923
Ki (binding) = 0.2 nM Tested for inhibition constant determined from vasopressin induced inositol phosphates accumulation performed on WRK1 cell line of V1a receptor subtype ChEMBL. 8021923
Ki (binding) = 0.59 nM Inhibition constant for V1a receptor of rat liver membrane ChEMBL. 8021923
Ki (binding) = 0.59 nM Inhibition constant for V1a receptor of rat liver membrane ChEMBL. 8021923
Ki (binding) = 4.8 nM Tested for inhibition constant at OT receptor of rat mamary glands ChEMBL. 8021923
Ki (binding) = 4.8 nM Tested for inhibition constant at OT receptor of rat mamary glands ChEMBL. 8021923
Ki (binding) = 8 nM Tested for inhibition constant at V2 receptor of rat kidney membrane ChEMBL. 8021923
Ki (binding) = 8 nM Tested for inhibition constant at V2 receptor of rat kidney membrane ChEMBL. 8021923

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.