Detailed information for compound 105153

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 542.622 | Formula: C32H34N2O6
  • H donors: 3 H acceptors: 4 LogP: 6.55 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCCCC(C(=O)Nc1ccc(cc1)c1cc2c(o1)cccc2)Oc1ccc(cc1)C(=O)NCCC(=O)O
  • InChi: 1S/C32H34N2O6/c1-2-3-4-5-10-28(39-26-17-13-23(14-18-26)31(37)33-20-19-30(35)36)32(38)34-25-15-11-22(12-16-25)29-21-24-8-6-7-9-27(24)40-29/h6-9,11-18,21,28H,2-5,10,19-20H2,1H3,(H,33,37)(H,34,38)(H,35,36)
  • InChiKey: PADIVHKPYLHTDY-UHFFFAOYSA-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 adenylate cyclase 4 References
Homo sapiens adenylate cyclase 2 (brain) References
Homo sapiens adenylate cyclase 1 (brain) Starlite/ChEMBL References
Homo sapiens glucagon receptor Starlite/ChEMBL References
Homo sapiens adenylate cyclase 5 References
Homo sapiens adenylate cyclase 6 References
Homo sapiens adenylate cyclase 7 References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Adenylate cyclase type 3 homolog Get druggable targets OG5_126919 All targets in OG5_126919
Brugia malayi Adenylyl cyclase protein Get druggable targets OG5_126919 All targets in OG5_126919
Onchocerca volvulus Get druggable targets OG5_126919 All targets in OG5_126919
Onchocerca volvulus Adenylate cyclase type 2 homolog Get druggable targets OG5_126919 All targets in OG5_126919
Onchocerca volvulus Get druggable targets OG5_126919 All targets in OG5_126919
Echinococcus granulosus adenylate cyclase 9 Get druggable targets OG5_126919 All targets in OG5_126919
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126919 All targets in OG5_126919
Loa Loa (eye worm) adenylyl cyclase 3 Get druggable targets OG5_126919 All targets in OG5_126919
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126919 All targets in OG5_126919
Echinococcus multilocularis adenylate cyclase 9 Get druggable targets OG5_126919 All targets in OG5_126919
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi adenylate cyclase, type IX adenylate cyclase 1 (brain) 338 aa 281 aa 40.2 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon receptor 477 aa 457 aa 25.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) adenylyl cyclase 3 0.1056 0.913 0.9233
Brugia malayi protein-tyrosine kinase 0.0086 0.0427 0.0443
Brugia malayi Raf kinase 0.1113 0.9641 1
Echinococcus multilocularis raf serine:threonine protein kinase 0.1153 1 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0086 0.0427 0.0427
Echinococcus multilocularis adenylate cyclase type IX 0.0628 0.529 0.529
Brugia malayi protein kinase C3,putative 0.004 0.0012 0.0013
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.004 0.0012 0.0013
Loa Loa (eye worm) Ras association domain family 1 isoform A 0.004 0.0012 0.0013
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.005 0.0101 0.0101
Echinococcus granulosus C2 calcium dependent membrane targeting 0.004 0.0012 0.0012
Brugia malayi Pleckstrin Homology Domain 0.004 0.0012 0.0013
Loa Loa (eye worm) hypothetical protein 0.004 0.0012 0.0013
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0194 0.0201
Echinococcus granulosus myotubularin protein 13 0.004 0.0012 0.0012
Schistosoma mansoni protein kinase C mu 0.004 0.0012 0.0012
Echinococcus granulosus tyrosine protein kinase Lyn 0.0098 0.0532 0.0532
Echinococcus granulosus tyrosine protein kinase Fyn 0.0098 0.0532 0.0532
Loa Loa (eye worm) AGC/PKC/IOTA protein kinase 0.004 0.0012 0.0013
Brugia malayi RhoGEF domain containing protein 0.004 0.0012 0.0013
Schistosoma mansoni atypical protein kinase C 0.004 0.0012 0.0012
Schistosoma mansoni unc-13 (munc13) 0.004 0.0012 0.0012
Onchocerca volvulus 0.0365 0.2932 0.3152
Schistosoma mansoni vav2 0.0052 0.012 0.012
Echinococcus granulosus protein kinase c iota type 0.004 0.0012 0.0012
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0098 0.0532 0.0532
Schistosoma mansoni unc-13 (munc13) 0.004 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.004 0.0012 0.0013
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0194 0.0201
Echinococcus multilocularis Protein kinase C, brain isozyme 0.004 0.0012 0.0012
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0428 0.3491 0.353
Loa Loa (eye worm) hypothetical protein 0.004 0.0012 0.0013
Echinococcus granulosus tyrosine protein kinase Fyn 0.0098 0.0532 0.0532
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0098 0.0532 0.0532
Echinococcus multilocularis myotubularin protein 13 0.004 0.0012 0.0012
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0098 0.0532 0.0532
Loa Loa (eye worm) TKL/RAF/RAF protein kinase 0.0657 0.5546 0.5609
Schistosoma mansoni diacylglycerol kinase theta 0.004 0.0012 0.0012
Brugia malayi Adenylyl cyclase protein 0.0447 0.3665 0.3801
Echinococcus granulosus twitchin 0.0047 0.0079 0.0079
Echinococcus multilocularis protein kinase c eta type 0.004 0.0012 0.0012
Echinococcus granulosus guanine nucleotide exchange factor VAV2 0.0052 0.012 0.012
Echinococcus multilocularis roundabout 2 0.0059 0.018 0.018
Echinococcus granulosus Rac GTPase activating protein 1 0.004 0.0012 0.0012
Onchocerca volvulus Tyrosine kinase homolog 0.0387 0.3123 0.3358
Echinococcus granulosus Diacylglycerol kinase theta 0.004 0.0012 0.0012
Schistosoma mansoni serine/threonine protein kinase 0.004 0.0012 0.0012
Echinococcus multilocularis guanine nucleotide exchange factor VAV2 0.0052 0.012 0.012
Echinococcus granulosus tyrosine protein kinase Fyn 0.0098 0.0532 0.0532
Echinococcus granulosus tyrosine protein kinase Src42A 0.0098 0.0532 0.0532
Loa Loa (eye worm) RhoGAP domain-containing protein 0.0052 0.012 0.0121
Brugia malayi Variant SH3 domain containing protein 0.0052 0.012 0.0124
Loa Loa (eye worm) SRC-1 0.0098 0.0532 0.0538
Schistosoma mansoni cell adhesion molecule 0.005 0.0101 0.0101
Echinococcus granulosus tyrosine protein kinase Src64B 0.0098 0.0532 0.0532
Schistosoma mansoni serine/threonine protein kinase 0.004 0.0012 0.0012
Echinococcus multilocularis tyrosine protein kinase Blk 0.0086 0.0427 0.0427
Echinococcus multilocularis protein kinase c iota type 0.004 0.0012 0.0012
Onchocerca volvulus 0.0447 0.3665 0.3944
Echinococcus granulosus adenylate cyclase type IX 0.0628 0.529 0.529
Entamoeba histolytica protein kinase, putative 0.0074 0.032 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0012 0.0013
Loa Loa (eye worm) hypothetical protein 0.004 0.0012 0.0013
Echinococcus multilocularis serine:threonine protein kinase MRCK beta 0.004 0.0012 0.0012
Echinococcus granulosus tyrosine kinase 0.0086 0.0427 0.0427
Loa Loa (eye worm) hypothetical protein 0.004 0.0012 0.0013
Loa Loa (eye worm) hypothetical protein 0.004 0.0012 0.0013
Brugia malayi Immunoglobulin I-set domain containing protein 0.0428 0.3491 0.3621
Echinococcus granulosus unc 13 munc13 0.004 0.0012 0.0012
Schistosoma mansoni serine/threonine protein kinase 0.004 0.0012 0.0012
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0098 0.0532 0.0532
Echinococcus granulosus N chimaerin 0.0052 0.012 0.012
Brugia malayi Protein kinase domain containing protein 0.004 0.0012 0.0013
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0098 0.0532 0.0532
Echinococcus granulosus Protein kinase C brain isozyme 0.004 0.0012 0.0012
Schistosoma mansoni nephrin 0.0047 0.0079 0.0079
Schistosoma mansoni serine/threonine protein kinase 0.1153 1 1
Schistosoma mansoni tyrosine kinase 0.0098 0.0532 0.0532
Schistosoma mansoni protein kinase C 0.004 0.0012 0.0012
Loa Loa (eye worm) TK protein kinase 0.0086 0.0427 0.0432
Brugia malayi diacylglycerol kinase 0.004 0.0012 0.0013
Schistosoma mansoni chimerin-related rho-gtpase-activating protein 0.0052 0.012 0.012
Brugia malayi SRC-1 0.0098 0.0532 0.0551
Loa Loa (eye worm) hypothetical protein 0.004 0.0012 0.0013
Brugia malayi RhoGAP domain containing protein 0.0052 0.012 0.0124
Echinococcus multilocularis N chimaerin 0.0052 0.012 0.012
Schistosoma mansoni chimerin-related rho-gtpase-activating protein 0.0052 0.012 0.012
Loa Loa (eye worm) hypothetical protein 0.005 0.0101 0.0102
Echinococcus granulosus tyrosine protein kinase Src42A 0.0074 0.0315 0.0315
Schistosoma mansoni tyrosine kinase 0.0098 0.0532 0.0532
Onchocerca volvulus Adenylate cyclase type 2 homolog 0.0447 0.3665 0.3944
Brugia malayi Phorbol esters/diacylglycerol binding domain 0.004 0.0012 0.0013
Echinococcus granulosus adenylate cyclase 9 0.0447 0.3665 0.3665
Echinococcus granulosus Serine/threonine-protein kinase Genghis Khan 0.004 0.0012 0.0012
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0023 0.0024
Echinococcus multilocularis tyrosine protein kinase HCK 0.0074 0.032 0.032
Brugia malayi Protein kinase c protein 2 0.004 0.0012 0.0013
Brugia malayi C1-like domain containing protein 0.004 0.0012 0.0013
Loa Loa (eye worm) hypothetical protein 0.004 0.0012 0.0013
Loa Loa (eye worm) hypothetical protein 0.1053 0.9103 0.9206
Loa Loa (eye worm) hypothetical protein 0.0041 0.0023 0.0023
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0098 0.0532 0.0532
Schistosoma mansoni hypothetical protein 0.0041 0.0023 0.0023
Loa Loa (eye worm) hypothetical protein 0.004 0.0012 0.0013
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0086 0.0427 0.0427
Loa Loa (eye worm) RasGEF domain-containing protein 0.004 0.0012 0.0013
Loa Loa (eye worm) hypothetical protein 0.0447 0.3665 0.3706
Echinococcus granulosus tyrosine protein kinase HCK 0.0074 0.032 0.032
Loa Loa (eye worm) TK protein kinase 0.0074 0.032 0.0323
Schistosoma mansoni serine/threonine protein kinase 0.004 0.0012 0.0012
Onchocerca volvulus 0.0428 0.3494 0.3759
Toxoplasma gondii diacylglycerol kinase, putative 0.004 0.0012 0.5
Schistosoma mansoni hypothetical protein 0.004 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.006 0.0194 0.0196
Echinococcus granulosus neuroglian 0.0047 0.0079 0.0079
Schistosoma mansoni serine/threonine protein kinase 0.004 0.0012 0.0012
Echinococcus multilocularis Rac GTPase activating protein 1 0.004 0.0012 0.0012
Schistosoma mansoni rac gtpase activating protein 0.004 0.0012 0.0012
Brugia malayi RhoGAP domain containing protein 0.004 0.0012 0.0013
Loa Loa (eye worm) CAMK/PKD protein kinase 0.004 0.0012 0.0013
Loa Loa (eye worm) variant SH3 domain-containing protein 0.004 0.0012 0.0013
Brugia malayi Ras association domain family 1 isoform A 0.004 0.0012 0.0013
Echinococcus multilocularis neuroglian 0.0047 0.0079 0.0079
Onchocerca volvulus Adenylate cyclase type 3 homolog 0.1072 0.9274 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0098 0.0532 0.0532
Echinococcus multilocularis unc 13 (munc13) 0.004 0.0012 0.0012
Echinococcus multilocularis adenylate cyclase 9 0.0447 0.3665 0.3665
Schistosoma mansoni protein kinase C mu 0.004 0.0012 0.0012
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0194 0.0196
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0098 0.0532 0.0532
Loa Loa (eye worm) raf kinase 0.114 0.9888 1
Echinococcus multilocularis tyrosine protein kinase Srms 0.0086 0.0427 0.0427
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0098 0.0532 0.0532
Echinococcus granulosus protein kinase c epsilon type 0.004 0.0012 0.0012
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0074 0.0315 0.0315
Echinococcus granulosus tyrosine protein kinase Blk 0.0086 0.0427 0.0427
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0098 0.0532 0.0532
Echinococcus granulosus macrophage colony stimulating factor 1 receptor 0.0597 0.5011 0.5011
Echinococcus granulosus roundabout 2 0.0059 0.018 0.018
Echinococcus multilocularis C2 calcium dependent membrane targeting 0.004 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.0059 0.018 0.0182
Brugia malayi protein kinase C II. 0.004 0.0012 0.0013
Schistosoma mansoni diacylglycerol kinase theta 0.004 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.004 0.0012 0.0013
Loa Loa (eye worm) hypothetical protein 0.004 0.0012 0.0013
Echinococcus granulosus protein kinase c eta type 0.004 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.0059 0.018 0.0182
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0098 0.0532 0.0532
Echinococcus multilocularis protein kinase c epsilon type 0.004 0.0012 0.0012
Echinococcus multilocularis Diacylglycerol kinase theta 0.004 0.0012 0.0012
Brugia malayi diacylglycerol kinase 0.004 0.0012 0.0013

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 3 nM In vitro binding affinity against human glucagon receptor (h-GlucR) was determined ChEMBL. 15080976
Ki (binding) = 3 nM In vitro binding affinity against human glucagon receptor (h-GlucR) was determined ChEMBL. 15080976
Ki (binding) = 17 nM In vitro inhibitory activity against glucagon induced human adenylate cyclase ChEMBL. 15080976
Ki (binding) = 17 nM In vitro inhibitory activity against glucagon induced human adenylate cyclase ChEMBL. 15080976

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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