Detailed information for compound 1640821

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 439.459 | Formula: C27H21NO5
  • H donors: 1 H acceptors: 3 LogP: 5.34 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1cccc(c1)c1ccc(cc1)NC(=O)c1ccc2c(c1)ccc(c2)C(=O)OC
  • InChi: 1S/C27H21NO5/c1-32-26(30)22-5-3-4-18(15-22)17-10-12-24(13-11-17)28-25(29)21-8-6-20-16-23(27(31)33-2)9-7-19(20)14-21/h3-16H,1-2H3,(H,28,29)
  • InChiKey: KXSDSOQYEVZBFB-UHFFFAOYSA-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

Species Target name Source Bibliographic reference
Homo sapiens plasminogen activator, urokinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus Mastin plasminogen activator, urokinase 414 aa 340 aa 24.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.0093 0.0541 0.0254
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0078 0.0294 0.0911
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0093 0.0541 0.0541
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.0689 1 1
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0498 0.6976 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0262 0.3226 1
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.0093 0.0541 0.0254
Toxoplasma gondii pyruvate carboxylase 0.0262 0.3226 0.3226
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0262 0.3226 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0078 0.0294 0.0294
Mycobacterium leprae Probable propionyl-CoA carboxylase beta chain 5 AccD5 (PCCASE) (PROPANOYL-COA:CARBON DIOXIDE LIGASE) 0.0093 0.0541 0.0842
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0078 0.0294 0.0421
Leishmania major carboxylase, putative 0.0262 0.3226 0.3226
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0093 0.0541 0.1676
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.0689 1 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0262 0.3226 0.3226
Chlamydia trachomatis acetyl-coenzyme A carboxylase carboxyl transferase subunit beta 0.0093 0.0541 0.0968
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0262 0.3226 1
Trypanosoma brucei unspecified product 0.0172 0.1798 0.1798
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0093 0.0541 0.1676
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0262 0.3226 0.3226
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0262 0.3226 1
Mycobacterium ulcerans pyruvate carboxylase 0.0262 0.3226 1
Chlamydia trachomatis biotin carboxylase 0.0238 0.2843 1
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0093 0.0541 0.1676
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0262 0.3226 1
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0262 0.3226 0.3021
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.0689 1 1
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0078 0.0294 0.5
Schistosoma mansoni acetyl-CoA carboxylase 0.0689 1 1
Mycobacterium leprae ACETYL/PROPIONYL-CoA CARBOXYLASE (BETA SUBUNIT) ACCD6 0.0093 0.0541 0.0842
Mycobacterium leprae Probable propyonyl-CoA carboxylase beta chain 4 AccD4 (Pccase) 0.0093 0.0541 0.0842
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0093 0.0541 0.0927
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0262 0.3226 0.3226
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0093 0.0541 0.0927
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0262 0.3226 1
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0262 0.3226 0.3021
Brugia malayi Carboxyl transferase domain containing protein 0.0665 0.9617 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0262 0.3226 0.5531
Trypanosoma cruzi acetyl-CoA carboxylase 0.0426 0.5832 1
Leishmania major acetyl-CoA carboxylase, putative 0.0689 1 1
Schistosoma mansoni pyruvate carboxylase 0.0262 0.3226 0.3226
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0093 0.0541 0.1676
Schistosoma mansoni peptidase Clp (S14 family) 0.0078 0.0294 0.0294
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0093 0.0541 0.0541
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0093 0.0541 0.0927
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0093 0.0541 0.1676
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0117 0.0924 0.5
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0078 0.0294 0.0911
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0262 0.3226 1
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0093 0.0541 0.1676
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0262 0.3226 0.3226
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0078 0.0294 0.0911
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0078 0.0294 0.0294
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.0665 0.9617 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0262 0.3226 0.3226
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0093 0.0541 0.0541
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0498 0.6976 1
Trypanosoma brucei acetyl-CoA carboxylase 0.0689 1 1
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0093 0.0541 0.1676
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0117 0.0924 0.5
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0093 0.0541 0.0541
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0093 0.0541 0.0541
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0262 0.3226 0.5531
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0078 0.0294 0.0421

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 14 uM Inhibition of human uPA using pyroGlu-Gly-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry ChEMBL. 22285569

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.