Detailed information for compound 1186679

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1146.12 | Formula: C59H66Cl2N10O10
  • H donors: 9 H acceptors: 9 LogP: 3.32 Rotable bonds: 28
    Rule of 5 violations (Lipinski): 3
  • SMILES: O=C(NCC(=O)NCC(=O)Nc1cccc(c1)[C@H](N(C(=O)Cc1ccc(c(c1)Cl)Cl)C)CN1CCCC1)CCC(=O)NCC(=O)NCC(=O)Nc1cccc2c1[nH]c1c2C[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)CC2CC2)ccc1O)O
  • InChi: 1S/C59H66Cl2N10O10/c1-69(52(79)23-34-12-14-40(60)41(61)22-34)43(32-70-19-2-3-20-70)35-6-4-7-37(24-35)66-50(77)29-64-48(75)27-62-46(73)16-17-47(74)63-28-49(76)65-30-51(78)67-42-9-5-8-38-39-26-59(80)45-25-36-13-15-44(72)56-53(36)58(59,18-21-71(45)31-33-10-11-33)57(81-56)55(39)68-54(38)42/h4-9,12-15,22,24,33,43,45,57,68,72,80H,2-3,10-11,16-21,23,25-32H2,1H3,(H,62,73)(H,63,74)(H,64,75)(H,65,76)(H,66,77)(H,67,78)/t43-,45-,57+,58+,59-/m1/s1
  • InChiKey: IHXYEGBSVZDVIN-NYSGUXNLSA-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
Mycobacterium leprae conserved hypothetical protein 0.0036 0.0169 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.0169 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0059 0.0501 0.0348
Brugia malayi beta-lactamase family protein 0.0036 0.0169 0.0472
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.0169 0.001
Mycobacterium ulcerans glutaminase 0.0272 0.3578 1
Plasmodium vivax hypothetical protein, conserved 0.0036 0.0169 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.0228 0.0173
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0169 0.5
Schistosoma mansoni serine-rich repeat protein 0.0168 0.2074 0.4774
Mycobacterium leprae Probable lipase LipE 0.0036 0.0169 0.5
Brugia malayi Cache domain containing protein 0.0144 0.1727 0.4826
Brugia malayi beta-lactamase 0.0036 0.0169 0.0472
Schistosoma mansoni glutaminase 0.0272 0.3578 0.8542
Loa Loa (eye worm) hypothetical protein 0.007 0.066 0.144
Schistosoma mansoni bromodomain containing protein 0.0063 0.0553 0.0961
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0059 0.0501 0.0348
Loa Loa (eye worm) hypothetical protein 0.0144 0.1727 0.457
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0157 0.1919 0.4385
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0169 0.5
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0312 0.416 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0255 0.0254
Onchocerca volvulus 0.0036 0.0169 0.5
Onchocerca volvulus 0.0036 0.0169 0.5
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.0169 0.001
Brugia malayi Bromodomain containing protein 0.0038 0.0193 0.0539
Brugia malayi beta-lactamase family protein 0.0036 0.0169 0.0472
Loa Loa (eye worm) glutaminase 0.0272 0.3578 1
Onchocerca volvulus 0.0036 0.0169 0.5
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0325 0.4353 0.4261
Loa Loa (eye worm) glutaminase 2 0.0272 0.3578 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.0194 0.0073
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0169 0.0472
Trichomonas vaginalis glutaminase, putative 0.0272 0.3578 1
Brugia malayi glutaminase DH11.1 0.0272 0.3578 1
Brugia malayi Bromodomain containing protein 0.0075 0.0721 0.2016
Leishmania major hypothetical protein, conserved 0.0036 0.0169 0.5
Echinococcus granulosus voltage dependent calcium channel subunit 0.0325 0.4353 0.4261
Toxoplasma gondii ABC1 family protein 0.0036 0.0169 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0233 0.3013 1
Schistosoma mansoni hypothetical protein 0.0168 0.2074 0.4774

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 0.19 nmol/mouse Effective dose required for agonistic activity upon intrathecal administration in mouse (n=10) tail flick assay ChEMBL. 15771416

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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