Detailed information for compound 1681508

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 601.671 | Formula: C31H44N3O7P
  • H donors: 2 H acceptors: 4 LogP: 6.06 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(P(=O)(Oc1ccccc1)Oc1ccccc1)C(C)C)C(C)C
  • InChi: 1S/C31H44N3O7P/c1-21(2)26(32-30(37)39-31(5,6)7)29(36)34-20-14-19-25(34)27(35)33-28(22(3)4)42(38,40-23-15-10-8-11-16-23)41-24-17-12-9-13-18-24/h8-13,15-18,21-22,25-26,28H,14,19-20H2,1-7H3,(H,32,37)(H,33,35)/t25-,26-,28?/m0/s1
  • InChiKey: FOEQHKOSOICMEF-QIELNMHASA-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 PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0051 0.5549 0.4744
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0059 0.6944 0.6844
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.5552 0.5552
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.4853 0.4686
Loa Loa (eye worm) hypothetical protein 0.0042 0.4127 0.4127
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.4853 0.4686
Schistosoma mansoni bromodomain containing protein 0.0062 0.7535 0.7455
Schistosoma mansoni peptidase Clp (S14 family) 0.0077 1 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.342 0.342
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.4853 0.4686
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0077 1 1
Schistosoma mansoni hypothetical protein 0.0035 0.2872 0.2639
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.5552 0.4947
Echinococcus granulosus fetal alzheimer antigen falz 0.0022 0.0806 0.0506
Leishmania major hypothetical protein, conserved 0.0026 0.1364 0.5
Brugia malayi Bromodomain containing protein 0.0074 0.9471 0.9399
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.4853 0.4686
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0077 1 0.5
Brugia malayi Bromodomain containing protein 0.0038 0.3408 0.2512
Toxoplasma gondii hypothetical protein 0.0027 0.1532 0.0195
Loa Loa (eye worm) hypothetical protein 0.004 0.3811 0.3811
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0051 0.5549 0.5
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0022 0.0806 0.0506
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.4853 0.4686
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0077 1 0.5
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0077 1 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0059 0.6944 0.6844
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.1364 0.5
Brugia malayi hypothetical protein 0.0026 0.1364 0.019
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.4853 0.4686
Schistosoma mansoni hypothetical protein 0.002 0.049 0.018
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0077 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.5552 0.4947
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.2872 0.1903
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0077 1 0.5
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0051 0.5549 0.5
Loa Loa (eye worm) hypothetical protein 0.0051 0.5552 0.5552
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0077 1 0.5
Echinococcus multilocularis peptidase Clp (S14 family) 0.0051 0.5549 0.5404
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0035 0.3017 0.279
Loa Loa (eye worm) hypothetical protein 0.0026 0.1364 0.1364
Echinococcus granulosus peptidase Clp S14 family 0.0051 0.5549 0.5404
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.1364 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.4853 0.4686
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.1364 0.5
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0077 1 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0027 0.1532 0.0195
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0077 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0077 1 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.2872 0.2872
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0077 1 1
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.0806 0.0506
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0077 1 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0027 0.1532 0.0195
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0077 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.4853 0.4853
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0035 0.3017 0.279
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0077 1 1
Loa Loa (eye worm) PHD-finger family protein 0.002 0.049 0.049
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.4853 0.4154
Loa Loa (eye worm) hypothetical protein 0.007 0.8764 0.8764

Activities

Activity type Activity value Assay description Source Reference
Ratio (binding) = 22800 /M/s Inhibition of porcine pancreatic elastase at 25 uM assessed as Kinact/Ki ratio incubated for 15 mins by spectrofluorometry ChEMBL. 22720718
Ratio (binding) = 46100 /M/s Inhibition of human leukocyte elastase at 25 uM assessed as Kinact/Ki ratio incubated for 15 mins by spectrofluorometry ChEMBL. 22720718

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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