Detailed information for compound 403531

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1449.14 | Formula: C76H98ClN15O12
  • H donors: 13 H acceptors: 13 LogP: 5.43 Rotable bonds: 48
    Rule of 5 violations (Lipinski): 4
  • SMILES: OC[C@H](C(=O)NC(C(=O)N[C@H](C(=O)N([C@H](C(=O)NC(C(=O)N1CCC[C@@H]1C(=O)NCC(=O)N)CCCCNC(C)C)CC(C)C)C)Cc1ccc(cc1)N)Cc1ccc(cc1)N)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(cc1)Cl)NC(=O)[C@H](Cc1ccc2c(c1)cccc2)NC(=O)C
  • InChi: 1S/C76H98ClN15O12/c1-45(2)35-66(74(102)85-58(16-9-10-33-82-46(3)4)76(104)92-34-12-17-65(92)73(101)83-43-67(80)95)91(6)75(103)63(39-50-23-30-57(79)31-24-50)89-70(98)61(38-49-21-28-56(78)29-22-49)88-72(100)64(44-93)90-71(99)62(41-52-13-11-32-81-42-52)87-69(97)60(37-48-19-26-55(77)27-20-48)86-68(96)59(84-47(5)94)40-51-18-25-53-14-7-8-15-54(53)36-51/h7-8,11,13-15,18-32,36,42,45-46,58-66,82,93H,9-10,12,16-17,33-35,37-41,43-44,78-79H2,1-6H3,(H2,80,95)(H,83,101)(H,84,94)(H,85,102)(H,86,96)(H,87,97)(H,88,100)(H,89,98)(H,90,99)/t58?,59-,60+,61?,62-,63+,64+,65-,66+/m1/s1
  • InChiKey: SEPDMFGYWUKEDA-FPNJZYIYSA-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

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
Schistosoma mansoni tar DNA-binding protein 0.0253 0.7365 0.7365
Schistosoma mansoni hypothetical protein 0.0329 1 1
Brugia malayi jmjC domain containing protein 0.0059 0.0639 0.0868
Leishmania major mitochondrial DNA polymerase beta 0.0293 0.8742 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0062 0.0715 0.0715
Toxoplasma gondii hypothetical protein 0.0047 0.0217 0.5
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0062 0.0715 0.0715
Schistosoma mansoni jumonji domain containing protein 0.0059 0.0639 0.0639
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0226 0.6425 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0209 0.5851 0.7944
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0059 0.0639 0.0639
Onchocerca volvulus 0.0238 0.6856 1
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0293 0.8742 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0194 0.5331 0.7237
Echinococcus granulosus tar DNA binding protein 0.0253 0.7365 0.7365
Loa Loa (eye worm) RNA binding protein 0.0253 0.7365 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0139 0.3388 0.3871
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0062 0.0715 0.0715
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.0305 0.0305
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0253 0.7365 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0059 0.0639 0.0639
Schistosoma mansoni hypothetical protein 0.0062 0.0715 0.0715
Loa Loa (eye worm) jmjC domain-containing protein 0.0059 0.0639 0.0868
Loa Loa (eye worm) hypothetical protein 0.0194 0.5331 0.7237
Echinococcus granulosus GPCR family 2 0.0062 0.0715 0.0715
Brugia malayi RNA recognition motif domain containing protein 0.0253 0.7365 1
Loa Loa (eye worm) transcription factor SMAD2 0.012 0.2762 0.375
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0293 0.8742 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0062 0.0715 0.097
Loa Loa (eye worm) hypothetical protein 0.0133 0.3194 0.4337
Schistosoma mansoni tar DNA-binding protein 0.0253 0.7365 0.7365
Brugia malayi Calcitonin receptor-like protein seb-1 0.0194 0.5331 0.7237
Brugia malayi Pre-SET motif family protein 0.0209 0.5851 0.7944
Loa Loa (eye worm) MH2 domain-containing protein 0.012 0.2762 0.375
Brugia malayi jmjC domain containing protein 0.0059 0.0639 0.0868
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0305 0.0305
Schistosoma mansoni jumonji/arid domain-containing protein 0.0059 0.0639 0.0639
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.0305 0.0305
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.0305 0.0305
Echinococcus multilocularis geminin 0.0329 1 1
Loa Loa (eye worm) TAR-binding protein 0.0253 0.7365 1
Trichomonas vaginalis set domain proteins, putative 0.0238 0.6856 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0062 0.0715 0.097
Schistosoma mansoni tar DNA-binding protein 0.0253 0.7365 0.7365
Brugia malayi TAR-binding protein 0.0253 0.7365 1
Schistosoma mansoni tar DNA-binding protein 0.0253 0.7365 0.7365
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0062 0.0715 0.0715
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0293 0.8742 1
Schistosoma mansoni hypothetical protein 0.0133 0.3194 0.3194
Brugia malayi Latrophilin receptor protein 2 0.0062 0.0715 0.097
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.005 0.0305 0.0415
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0305 0.0305
Loa Loa (eye worm) hypothetical protein 0.0062 0.0715 0.097
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.0305 0.0305
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0194 0.5331 0.7237
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0305 0.0305
Echinococcus granulosus lysine specific demethylase 5A 0.0059 0.0639 0.0639
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.005 0.0305 0.0415
Schistosoma mansoni tar DNA-binding protein 0.0253 0.7365 0.7365
Mycobacterium ulcerans hypothetical protein 0.0154 0.3932 0.5
Schistosoma mansoni hypothetical protein 0.0062 0.0715 0.0715
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.005 0.032 0.0358
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0139 0.3388 0.3871
Echinococcus multilocularis GPCR, family 2 0.0062 0.0715 0.0715
Brugia malayi RNA binding protein 0.0253 0.7365 1
Schistosoma mansoni hypothetical protein 0.0329 1 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0059 0.0639 0.0639
Echinococcus multilocularis tar DNA binding protein 0.0253 0.7365 0.7365
Schistosoma mansoni jumonji/arid domain-containing protein 0.0059 0.0639 0.0639
Brugia malayi MH2 domain containing protein 0.012 0.2762 0.375
Schistosoma mansoni hypothetical protein 0.0062 0.0715 0.0715
Schistosoma mansoni hypothetical protein 0.0062 0.0715 0.0715
Brugia malayi latrophilin 2 splice variant baaae 0.0133 0.3194 0.4337

Activities

Activity type Activity value Assay description Source Reference
AOA (functional) = 1 Antiovulatory activity measured in rat ChEMBL. 1280300
AOA (functional) = 2.5 Antiovulatory activity measured in rat ChEMBL. 1280300
ED50 (functional) = 23 ug ml-1 The compound was tested in vitro for the histamine release ChEMBL. 1280300
Potency (functional) = 1.2 In vitro antagonistic potency relative to Ac-delta3Pro1-(D)Fpa2-(D)Trp3,6]GnRH ChEMBL. 1280300

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.