Detailed information for compound 1748635

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1097.27 | Formula: C54H76N14O11
  • H donors: 12 H acceptors: 10 LogP: -1.33 Rotable bonds: 41
    Rule of 5 violations (Lipinski): 3
  • SMILES: NCCCC[C@@H](C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)N)CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)Cc1ccccc1)Cc1ccc(cc1)OCC)Cc1ccccc1)CCC(=O)N)CC(=O)N
  • InChi: 1S/C54H76N14O11/c1-2-79-36-22-20-35(21-23-36)30-40(62-46(71)31-34-15-7-4-8-16-34)49(74)66-41(29-33-13-5-3-6-14-33)50(75)64-38(24-25-44(56)69)48(73)67-42(32-45(57)70)51(76)65-39(17-9-10-26-55)53(78)68-28-12-19-43(68)52(77)63-37(47(58)72)18-11-27-61-54(59)60/h3-8,13-16,20-23,37-43H,2,9-12,17-19,24-32,55H2,1H3,(H2,56,69)(H2,57,70)(H2,58,72)(H,62,71)(H,63,77)(H,64,75)(H,65,76)(H,66,74)(H,67,73)(H4,59,60,61)/t37-,38-,39-,40+,41-,42-,43+/m0/s1
  • InChiKey: PBPXAIJQDPORTG-VOAIQKKBSA-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
Rattus norvegicus Vasopressin V1 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 mansoni biogenic amine (5HT) receptor Vasopressin V1 receptor   425 aa 355 aa 26.2 %
Loa Loa (eye worm) hypothetical protein Vasopressin V1 receptor   425 aa 370 aa 24.3 %
Onchocerca volvulus Phospholipase d-related homolog Vasopressin V1 receptor   425 aa 357 aa 20.2 %
Onchocerca volvulus Vasopressin V1 receptor   425 aa 392 aa 21.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0138 0.0218 0.103
Echinococcus granulosus phosphatidylinositol 3 kinase regulatory subunit 0.0094 0.0064 0.0019
Trichomonas vaginalis PIKK family atypical protein kinase 0.0283 0.0728 0.9109
Trichomonas vaginalis PIKK family atypical protein kinase 0.0176 0.0352 0.4148
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0113 0.0131 0.1227
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0113 0.0131 0.1227
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0138 0.0218 0.0626
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0198 0.043 0.4494
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0138 0.0218 0.1439
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0302 0.0796 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0278 0.0711 0.8885
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0429 0.1242 0.1202
Trichomonas vaginalis PIKK family atypical protein kinase 0.0264 0.0661 0.8222
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0185 0.0384 0.4569
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0177 0.0356 0.0312
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0249 0.0609 0.754
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.024 0.0576 0.0534
Leishmania major hypothetical protein, conserved 0.1067 0.3488 1
Loa Loa (eye worm) hypothetical protein 0.0103 0.0095 0.0448
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.024 0.0576 0.2402
Trichomonas vaginalis PIKK family atypical protein kinase 0.024 0.0576 0.7107
Loa Loa (eye worm) hypothetical protein 0.0153 0.0271 0.1281
Loa Loa (eye worm) hypothetical protein 0.0078 0.0006 0.003
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0113 0.0131 0.0198
Trichomonas vaginalis PIKK family atypical protein kinase 0.0259 0.0644 0.7997
Trichomonas vaginalis PIKK family atypical protein kinase 0.024 0.0576 0.7107
Trichomonas vaginalis PIKK family atypical protein kinase 0.0302 0.0796 1
Echinococcus granulosus PIK kinase FAT and Armadillo domain containing protein 0.0102 0.0091 0.0046
Schistosoma mansoni fkbp-rapamycin associated protein 0.0138 0.0218 0.1439
Echinococcus multilocularis PIK kinase, FAT and Armadillo domain containing protein 0.0102 0.0091 0.0046
Trichomonas vaginalis PIKK family atypical protein kinase 0.0302 0.0796 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0176 0.0352 0.4148
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0302 0.0796 0.0754
Trichomonas vaginalis PIKK family atypical protein kinase 0.0259 0.0644 0.7997
Trichomonas vaginalis conserved hypothetical protein 0.0102 0.0091 0.07
Loa Loa (eye worm) hypothetical protein 0.0078 0.0006 0.003
Trichomonas vaginalis PIKK family atypical protein kinase 0.0283 0.0728 0.9109
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0283 0.0728 0.0522
Trichomonas vaginalis PIKK family atypical protein kinase 0.0283 0.0728 0.9109
Trichomonas vaginalis PIKK family atypical protein kinase 0.0259 0.0644 0.7997
Brugia malayi SH2 domain containing protein 0.0371 0.1037 0.4681
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0302 0.0796 1
Loa Loa (eye worm) phosphatidylinositol 3 0.024 0.0576 0.2729
Entamoeba histolytica protein kinase rad3, putative 0.0138 0.0218 0.1304
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0138 0.0218 0.0173
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0138 0.0218 0.0626
Entamoeba histolytica hypothetical protein 0.0207 0.0462 0.4987
Loa Loa (eye worm) hypothetical protein 0.0371 0.1037 0.491
Trichomonas vaginalis PIKK family atypical protein kinase 0.0302 0.0796 1
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.0103 0.0095 0.5
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0113 0.0131 0.1127
Entamoeba histolytica Phosphatidylinositol 3- and 4-kinase family 0.0138 0.0218 0.1304
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.024 0.0576 0.0534
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.024 0.0576 0.1646
Loa Loa (eye worm) phosphatidylinositol 3 0.0387 0.1095 0.5187
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0172 0.0338 0.3893
Trichomonas vaginalis PIKK family atypical protein kinase 0.0283 0.0728 0.9109
Trichomonas vaginalis PIKK family atypical protein kinase 0.0283 0.0728 0.9109
Loa Loa (eye worm) hypothetical protein 0.0177 0.0356 0.1685
Trichomonas vaginalis conserved hypothetical protein 0.0153 0.0271 0.307
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0302 0.0796 0.6269
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0302 0.0796 0.2317
Loa Loa (eye worm) hypothetical protein 0.0087 0.0038 0.018
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0283 0.0728 0.9103
Trichomonas vaginalis PIKK family atypical protein kinase 0.0138 0.0218 0.2371
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0302 0.0796 0.3486
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0177 0.0356 0.1311
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0138 0.0218 0.2284
Trichomonas vaginalis PIKK family atypical protein kinase 0.0278 0.0711 0.8885
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0177 0.0356 0.0312
Mycobacterium leprae probable zinc metalloprotease 0.0103 0.0095 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0138 0.0218 0.2371
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0302 0.0796 0.0753
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.018 0.0365 0.1357
Toxoplasma gondii FATC domain-containing protein 0.0138 0.0218 0.1994
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0302 0.0796 0.0754
Loa Loa (eye worm) hypothetical protein 0.0078 0.0006 0.003
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0153 0.0271 0.2854
Trichomonas vaginalis PIKK family atypical protein kinase 0.0278 0.0711 0.8885
Echinococcus granulosus serine:threonine protein kinase SMG1 0.0138 0.0218 0.0173
Trichomonas vaginalis PIKK family atypical protein kinase 0.0264 0.0661 0.8222
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0138 0.0218 0.0549
Entamoeba histolytica hypothetical protein 0.0138 0.0218 0.1304
Brugia malayi Peptidase family M13 containing protein 0.0103 0.0095 0.0018
Trichomonas vaginalis PIKK family atypical protein kinase 0.0278 0.0711 0.8885
Echinococcus multilocularis endothelin converting enzyme 1 0.0103 0.0095 0.005
Trichomonas vaginalis PIKK family atypical protein kinase 0.0196 0.0422 0.5073
Giardia lamblia GTOR 0.0302 0.0796 1
Loa Loa (eye worm) hypothetical protein 0.0103 0.0095 0.0448
Trichomonas vaginalis PIKK family atypical protein kinase 0.0259 0.0644 0.7997
Trichomonas vaginalis PIKK family atypical protein kinase 0.0278 0.0711 0.8885
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.024 0.0576 0.7074
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0249 0.0609 0.2564
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.024 0.0576 0.1646
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.2917 1 1
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0113 0.0131 0.0284
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.0103 0.0095 0.0018
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0144 0.0237 0.2426
Trichomonas vaginalis PIKK family atypical protein kinase 0.0259 0.0644 0.7994
Loa Loa (eye worm) hypothetical protein 0.0078 0.0006 0.003
Trichomonas vaginalis PIKK family atypical protein kinase 0.0259 0.0644 0.7994
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0113 0.0131 0.1227
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0249 0.0609 0.1747
Trichomonas vaginalis PIKK family atypical protein kinase 0.0181 0.0369 0.4373
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.0676 0.2112 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.024 0.0576 0.7107
Trichomonas vaginalis PIKK family atypical protein kinase 0.02 0.0437 0.5264
Loa Loa (eye worm) phosphatidylinositol 3 0.0302 0.0796 0.3767
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0249 0.0609 0.1747
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0136 0.0209 0.1178
Trypanosoma cruzi target of rapamycin kinase 3 0.0283 0.0728 0.2111
Trichomonas vaginalis PIKK family atypical protein kinase 0.024 0.0576 0.7107
Echinococcus granulosus serine protein kinase ATM 0.0138 0.0218 0.0173
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0138 0.0218 0.0549
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.024 0.0576 0.4437
Trichomonas vaginalis PIKK family atypical protein kinase 0.0278 0.0711 0.8885
Trypanosoma cruzi hypothetical protein, conserved 0.1016 0.3308 1
Echinococcus granulosus endothelin converting enzyme 1 0.0103 0.0095 0.005
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0429 0.1242 0.1202
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.024 0.0576 0.7074
Mycobacterium ulcerans zinc metalloprotease 0.0103 0.0095 0.5
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0249 0.0609 0.754
Trichomonas vaginalis PIKK family atypical protein kinase 0.0138 0.0218 0.2371
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0113 0.0131 0.0715
Trichomonas vaginalis PIKK family atypical protein kinase 0.0259 0.0644 0.7994
Loa Loa (eye worm) hypothetical protein 0.0078 0.0006 0.003
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0302 0.0796 0.0753
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0302 0.0796 1
Loa Loa (eye worm) hypothetical protein 0.0078 0.0006 0.003
Loa Loa (eye worm) hypothetical protein 0.0102 0.0091 0.0431
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0429 0.1242 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0249 0.0609 0.7196
Schistosoma mansoni hypothetical protein 0.0102 0.0091 0.0382
Trichomonas vaginalis PIKK family atypical protein kinase 0.0176 0.0352 0.4148
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0302 0.0796 0.2317
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0103 0.0095 0.0413
Toxoplasma gondii target of rapamycin (TOR), putative 0.0278 0.0711 1
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0249 0.0609 0.754
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0185 0.0384 0.4569
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0302 0.0796 1
Echinococcus multilocularis serine protein kinase ATM 0.0138 0.0218 0.0173
Trichomonas vaginalis PIKK family atypical protein kinase 0.0278 0.0711 0.8885
Echinococcus multilocularis phosphatidylinositol 3 kinase regulatory subunit 0.0094 0.0064 0.0019
Loa Loa (eye worm) hypothetical protein 0.0103 0.0095 0.0448
Brugia malayi Angiotensin-converting enzyme family protein 0.0676 0.2112 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.024 0.0576 0.7107
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0207 0.0462 0.4987

Activities

Activity type Activity value Assay description Source Reference
Effective dose (functional) = 0.07 nM kg-1 Effective dose was determined for Vasopressin V1 receptor antagonistic activity in vivo in anesthetized rats ChEMBL. 2231609
Effective dose (functional) = 40 nM kg-1 Effective dose was determined for Vasopressin V2 receptor antagonistic activity in vivo in anesthetized rats ChEMBL. 2231609
Kd (functional) = 9.05 pA2 value was determined for Vasopressin V1 receptor antagonistic activity in vivo in anesthetized rats ChEMBL. 2231609

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

No literature references available for this target.

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