Detailed information for compound 406020

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 3228.76 | Formula: C145H239N41O40S
  • H donors: 46 H acceptors: 40 LogP: -11.91 Rotable bonds: 140
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@@H](C(=O)CCCCCCCCC(=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)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)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCCN=C(N)N)CO)CCSC)[C@H](CC)C)CC(=O)O)CCC(=O)N)CC(C)C)CC(C)C)CCCCN)CCCN=C(N)N)C)CO)CC(C)C)CCC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)O)N)C)CC(=O)O)C)Cc1ccccc1)CC(=O)N)CO)Cc1ccc(cc1)O)CCCN=C(N)N
  • InChi: 1S/C145H239N41O40S/c1-16-77(9)115(184-121(205)81(13)163-129(213)103(69-113(198)199)173-120(204)79(11)162-122(206)88(148)65-84-43-47-86(191)48-44-84)141(225)179-101(66-83-34-23-22-24-35-83)135(219)186-117(82(14)190)142(226)180-102(68-111(151)196)134(218)183-107(73-189)139(223)177-100(67-85-45-49-87(192)50-46-85)133(217)170-93(40-33-60-161-145(157)158)123(207)166-89(36-27-29-56-146)108(193)41-25-20-18-19-21-26-42-112(197)165-94(51-53-109(149)194)126(210)175-99(64-76(7)8)132(216)182-105(71-187)137(221)164-80(12)119(203)168-92(39-32-59-160-144(155)156)124(208)169-91(37-28-30-57-147)125(209)174-98(63-75(5)6)131(215)176-97(62-74(3)4)130(214)171-95(52-54-110(150)195)127(211)178-104(70-114(200)201)136(220)185-116(78(10)17-2)140(224)172-96(55-61-227-15)128(212)181-106(72-188)138(222)167-90(118(152)202)38-31-58-159-143(153)154/h22-24,34-35,43-50,74-82,88-107,115-117,187-192H,16-21,25-33,36-42,51-73,146-148H2,1-15H3,(H2,149,194)(H2,150,195)(H2,151,196)(H2,152,202)(H,162,206)(H,163,213)(H,164,221)(H,165,197)(H,166,207)(H,167,222)(H,168,203)(H,169,208)(H,170,217)(H,171,214)(H,172,224)(H,173,204)(H,174,209)(H,175,210)(H,176,215)(H,177,223)(H,178,211)(H,179,225)(H,180,226)(H,181,212)(H,182,216)(H,183,218)(H,184,205)(H,185,220)(H,186,219)(H,198,199)(H,200,201)(H4,153,154,159)(H4,155,156,160)(H4,157,158,161)/t77-,78-,79-,80-,81-,82+,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,115-,116-,117-/m0/s1
  • InChiKey: VNGDYGVBLBSBMY-QILAPTAWSA-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 Growth hormone-releasing hormone 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
Onchocerca volvulus Pseudouridine-5 prime-monophosphatase homolog Growth hormone-releasing hormone receptor   464 aa 438 aa 22.8 %
Loa Loa (eye worm) pigment dispersing factor receptor c Growth hormone-releasing hormone receptor   464 aa 468 aa 22.6 %
Loa Loa (eye worm) hypothetical protein Growth hormone-releasing hormone receptor   464 aa 447 aa 24.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus Metabotropic glutamate receptor homolog 0.0041 0 0.5
Brugia malayi metabotropic glutamate receptor type 2 0.0123 0.3042 0.3881
Echinococcus granulosus poly adp ribose polymerase 2 0.0084 0.16 0.16
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0084 0.16 0.5
Echinococcus multilocularis poly (adp ribose) polymerase 2 0.0084 0.16 0.16
Loa Loa (eye worm) poly(ADP-ribose) polymerase 0.006 0.0718 0.0718
Brugia malayi WGR domain containing protein 0.0084 0.16 0.2041
Onchocerca volvulus Poor gastrulation protein homolog 0.0041 0 0.5
Schistosoma mansoni metabotropic glutamate receptor 0.0211 0.6319 0.6929
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0713 0.0713
Brugia malayi WGR domain containing protein 0.0153 0.4157 0.5304
Brugia malayi Metabotropic glutamate receptor precursor. 0.0252 0.7838 1
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0073 0.1179 0.1292
Trypanosoma brucei poly(adp-ribose) polymerase 0.0084 0.16 0.5
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0287 0.912 1
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0084 0.16 0.5
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0311 1 1
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0153 0.4157 0.4558
Loa Loa (eye worm) glutamate receptor 0.0099 0.2162 0.2162
Echinococcus granulosus poly ADP ribose polymerase 1 0.0153 0.4157 0.4157
Echinococcus granulosus poly (ADP ribose) polymerase 0.0048 0.0244 0.0244
Loa Loa (eye worm) glutamate receptor 0.0252 0.7838 0.7838
Loa Loa (eye worm) hypothetical protein 0.0065 0.088 0.088
Schistosoma mansoni metabotropic glutamate receptor 0.0123 0.3042 0.3335
Echinococcus granulosus metabotropic glutamate receptor 2 0.0211 0.6319 0.6319
Loa Loa (eye worm) hypothetical protein 0.0041 0.0007 0.0007
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0713 0.091
Entamoeba histolytica poly(ADP-ribose) polymerase, putative 0.0153 0.4157 0.5
Brugia malayi Receptor family ligand binding region containing protein 0.0065 0.088 0.1122
Schistosoma mansoni hypothetical protein 0.0041 0.0007 0.0008
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0007 0.0009
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0084 0.16 0.1754
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0211 0.6319 0.6319
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0713 0.091
Loa Loa (eye worm) hypothetical protein 0.006 0.0713 0.0713
Loa Loa (eye worm) hypothetical protein 0.0311 1 1
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0229 0.6958 0.8878
Echinococcus granulosus WGR domain containing protein 0.0048 0.0244 0.0244
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0065 0.088 0.088
Loa Loa (eye worm) hypothetical protein 0.0084 0.16 0.16
Echinococcus multilocularis poly (ADP ribose) polymerase 1 0.0153 0.4157 0.4157
Loa Loa (eye worm) hypothetical protein 0.0117 0.2802 0.2802
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0065 0.088 0.088
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.0159 0.4379 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 94 % Residual concentration of the compound after 60 min incubation with pituitary homogenates , in the binding assay conditions, by quantitative HPLC method ChEMBL. 1534126
IC50 (binding) > 1000 nM Compound was tested to Inhibit [125I]-Growth hormone-releasing factor in rat adenopituitary homogenates ChEMBL. 1534126
IC50 (binding) > 1000 nM Compound was tested to Inhibit [125I]-Growth hormone-releasing factor in rat adenopituitary homogenates ChEMBL. 1534126

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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