Detailed information for compound 1194700

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 2686.07 | Formula: C119H201N33O37
  • H donors: 40 H acceptors: 38 LogP: -19.51 Rotable bonds: 121
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[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)O)CCC(=O)O)CC(=O)O)Cc1ccccc1)CC(C)C)CC(=O)N)CCCCN)C(C)C)CCCCN)CC(=O)O)CC(C)C)CO)CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](Cc1[nH]cnc1)N)C)CO)CCCCN)CCCCN)CCCCN)C
  • InChi: 1S/C119H201N33O37/c1-14-64(10)95(151-107(176)76(37-23-29-47-125)139-116(185)94(63(8)9)149-105(174)74(35-21-27-45-123)135-101(170)71(32-18-24-42-120)133-88(157)56-129-100(169)85(57-153)147-98(167)66(12)132-118(187)96(67(13)155)152-99(168)70(126)51-69-55-128-59-130-69)117(186)131-65(11)97(166)134-72(33-19-25-43-121)102(171)137-77(38-40-89(158)159)104(173)148-86(58-154)114(183)142-80(49-61(4)5)109(178)145-83(53-91(162)163)112(181)136-75(36-22-28-46-124)106(175)150-93(62(6)7)115(184)138-73(34-20-26-44-122)103(172)144-82(52-87(127)156)111(180)141-79(48-60(2)3)108(177)143-81(50-68-30-16-15-17-31-68)110(179)146-84(54-92(164)165)113(182)140-78(119(188)189)39-41-90(160)161/h15-17,30-31,55,59-67,70-86,93-96,153-155H,14,18-29,32-54,56-58,120-126H2,1-13H3,(H2,127,156)(H,128,130)(H,129,169)(H,131,186)(H,132,187)(H,133,157)(H,134,166)(H,135,170)(H,136,181)(H,137,171)(H,138,184)(H,139,185)(H,140,182)(H,141,180)(H,142,183)(H,143,177)(H,144,172)(H,145,178)(H,146,179)(H,147,167)(H,148,173)(H,149,174)(H,150,175)(H,151,176)(H,152,168)(H,158,159)(H,160,161)(H,162,163)(H,164,165)(H,188,189)/t64-,65-,66-,67+,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,93-,94-,95-,96-/m0/s1
  • InChiKey: JKRBBXGKBLNJHJ-ACEBTPPHSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Entamoeba histolytica hypothetical protein 0.0035 0.0712 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.1327 0.2953
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0292 1 1
Echinococcus granulosus intermediate filament protein 0.0028 0.0472 0.0898
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0712 0.1474
Schistosoma mansoni tar DNA-binding protein 0.0133 0.4259 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0292 1 1
Trichomonas vaginalis ferritin, putative 0.0018 0.0098 0.5
Brugia malayi RNA binding protein 0.0133 0.4259 1
Mycobacterium ulcerans hypothetical protein 0.0154 0.501 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0138 0.4446 0.3871
Brugia malayi TAR-binding protein 0.0133 0.4259 1
Onchocerca volvulus 0.0028 0.0472 0.5
Schistosoma mansoni tar DNA-binding protein 0.0133 0.4259 1
Treponema pallidum bacterioferrin (TpF1) 0.0018 0.0098 0.5
Echinococcus multilocularis tar DNA binding protein 0.0133 0.4259 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0712 0.1474
Schistosoma mansoni intermediate filament proteins 0.0028 0.0472 0.0898
Echinococcus multilocularis lamin dm0 0.0028 0.0472 0.0898
Echinococcus multilocularis musashi 0.0028 0.0472 0.0898
Brugia malayi intermediate filament protein 0.0028 0.0472 0.1108
Loa Loa (eye worm) TAR-binding protein 0.0133 0.4259 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0712 0.1474
Schistosoma mansoni tar DNA-binding protein 0.0133 0.4259 1
Entamoeba histolytica hypothetical protein 0.0035 0.0712 0.5
Brugia malayi hypothetical protein 0.0035 0.0712 0.1671
Loa Loa (eye worm) intermediate filament protein 0.0028 0.0472 0.1108
Schistosoma mansoni tar DNA-binding protein 0.0133 0.4259 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.0472 0.1108
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0133 0.4259 1
Echinococcus granulosus lamin 0.0028 0.0472 0.0898
Entamoeba histolytica hypothetical protein 0.0035 0.0712 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0052 0.1327 0.3116
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.1327 0.2953
Schistosoma mansoni tar DNA-binding protein 0.0133 0.4259 1
Onchocerca volvulus 0.0028 0.0472 0.5
Echinococcus granulosus tar DNA binding protein 0.0133 0.4259 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.1327 0.2953
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.0472 0.1108
Echinococcus granulosus lamin dm0 0.0028 0.0472 0.0898
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.1327 0.2953
Loa Loa (eye worm) hypothetical protein 0.0028 0.0453 0.1064
Brugia malayi RNA recognition motif domain containing protein 0.0133 0.4259 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.0472 0.1108
Echinococcus multilocularis lamin 0.0028 0.0472 0.0898
Mycobacterium tuberculosis Conserved hypothetical protein 0.0154 0.501 1
Toxoplasma gondii hypothetical protein 0.0047 0.1156 0.5
Loa Loa (eye worm) RNA binding protein 0.0133 0.4259 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0052 0.1327 0.3116
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.1327 0.2953
Schistosoma mansoni lamin 0.0028 0.0472 0.0898
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.1327 0.2953
Entamoeba histolytica hypothetical protein 0.0035 0.0712 0.5
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0138 0.4446 0.3871
Mycobacterium leprae PROBABLE BACTERIOFERRITIN BFRA 0.0018 0.0098 0.5
Schistosoma mansoni hypothetical protein 0.0035 0.0712 0.1474
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.005 0.1262 0.0358
Schistosoma mansoni lamin 0.0028 0.0472 0.0898
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0292 1 1
Wolbachia endosymbiont of Brugia malayi bacterioferritin/cytochrome b1 0.0018 0.0098 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.1327 0.2953

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 100 uM Inhibition of human RAD51 assessed as dissociation of protein/single-stranded DNA complex formation by fluorescence polarimetry ChEMBL. 20684611

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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