Detailed information for compound 1001529

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 679.486 | Formula: C32H39BF5N5O5
  • H donors: 2 H acceptors: 2 LogP: 3.97 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 2
  • SMILES: OCc1ccc(cc1OCCOCCOCCNC(=O)CCCC1=C2C(=CC(=[N+]2[B-](n2c1c(C)cc2C)(F)F)C)C)C1(N=N1)C(F)(F)F
  • InChi: 1S/C32H39BF5N5O5/c1-20-16-22(3)42-29(20)26(30-21(2)17-23(4)43(30)33(42,37)38)6-5-7-28(45)39-10-11-46-12-13-47-14-15-48-27-18-25(9-8-24(27)19-44)31(40-41-31)32(34,35)36/h8-9,16-18,44H,5-7,10-15,19H2,1-4H3,(H,39,45)
  • InChiKey: LOGCJCRZXWDKSZ-UHFFFAOYSA-N  

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
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.008 1 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.008 1 0.5
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.008 1 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0058 0.6414 0.6414
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0053 0.5477 0.4744
Brugia malayi Bromodomain containing protein 0.0073 0.886 0.8754
Schistosoma mansoni hypothetical protein 0.002 0.0169 0.0169
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.008 1 1
Brugia malayi Bromodomain containing protein 0.0038 0.2993 0.234
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0035 0.2615 0.2615
Schistosoma mansoni bromodomain containing protein 0.0062 0.6987 0.6987
Loa Loa (eye worm) hypothetical protein 0.008 1 1
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0022 0.0474 0.0474
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.008 1 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0053 0.5477 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0058 0.6414 0.6414
Loa Loa (eye worm) hypothetical protein 0.0042 0.3688 0.358
Loa Loa (eye worm) hypothetical protein 0.0069 0.8176 0.8145
Echinococcus granulosus fetal alzheimer antigen falz 0.0022 0.0474 0.0474
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0035 0.2615 0.2615
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.008 1 1
Schistosoma mansoni peptidase Clp (S14 family) 0.008 1 1
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.008 1 0.5
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.008 1 1
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.0474 0.0474
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.008 1 0.5
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.008 1 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.008 1 0.5
Echinococcus granulosus peptidase Clp S14 family 0.0053 0.5477 0.5477
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0053 0.5477 0.5
Loa Loa (eye worm) hypothetical protein 0.0038 0.3004 0.2884
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.008 1 1
Loa Loa (eye worm) hypothetical protein 0.004 0.3383 0.3269
Echinococcus multilocularis peptidase Clp (S14 family) 0.0053 0.5477 0.5477
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.008 1 0.5

Activities

No activities found for this compound.

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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