Detailed information for compound 947624

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 531.641 | Formula: C35H33NO4
  • H donors: 1 H acceptors: 2 LogP: 7.7 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: C#CCOc1ccc(cc1)C(=O)c1cccc(c1)NC(=O)/C=C/Oc1ccc(cc1)C12CC3CC(C2)CC(C1)C3
  • InChi: 1S/C35H33NO4/c1-2-15-39-31-10-6-27(7-11-31)34(38)28-4-3-5-30(20-28)36-33(37)14-16-40-32-12-8-29(9-13-32)35-21-24-17-25(22-35)19-26(18-24)23-35/h1,3-14,16,20,24-26H,15,17-19,21-23H2,(H,36,37)/b16-14+
  • InChiKey: WBBJFJPWRHKQOD-JQIJEIRASA-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 tuberculosis Probable peptidoglycan hydrolase 0.009 0.109 0.1359
Treponema pallidum hypothetical protein 0.0319 0.8019 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0082 0.0847 0.5
Leishmania major DNA polymerase eta, putative 0.01 0.141 1
Loa Loa (eye worm) hypothetical protein 0.01 0.141 0.1071
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0082 0.0847 0.0984
Onchocerca volvulus Matrix metalloproteinase homolog 0.0163 0.3308 0.5562
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0082 0.0847 0.0984
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0082 0.0867 0.1307
Brugia malayi Matrixin family protein 0.0074 0.0606 0.0409
Echinococcus multilocularis adam 17 protease 0.0183 0.3914 0.4547
Echinococcus granulosus a disintegrin and metalloproteinase with 0.0087 0.0998 0.1159
Brugia malayi Probable ClpP-like protease 0.0082 0.0847 0.0845
Echinococcus multilocularis tar DNA binding protein 0.0066 0.038 0.0442
Loa Loa (eye worm) matrixin family protein 0.0163 0.3308 0.3043
Loa Loa (eye worm) matrixin family protein 0.0249 0.5907 0.5745
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0082 0.0847 0.5
Schistosoma mansoni hypothetical protein 0.0104 0.1533 0.3094
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.009 0.109 0.1284
Loa Loa (eye worm) hypothetical protein 0.0074 0.0606 0.0235
Plasmodium vivax nicotinate-nucleotide adenylyltransferase, putative 0.0319 0.8019 1
Mycobacterium leprae PROBABLE NICOTINATE-NUCLEOTIDE ADENYLYLTRANSFERASE NADD (DEAMIDO-NAD(+) PYROPHOSPHORYLASE) (DEAMIDO-NAD(+) DIPHOSPHORYLASE) (NIC 0.0319 0.8019 1
Plasmodium falciparum nicotinamide/nicotinic acid mononucleotide adenylyltransferase 0.0319 0.8019 1
Mycobacterium tuberculosis Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic 0.0319 0.8019 1
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin 0.0115 0.1856 0.2156
Mycobacterium ulcerans bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein 0.0319 0.8019 1
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0339 0.8608 1
Loa Loa (eye worm) matrix metalloproteinase 0.0074 0.0606 0.0235
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0339 0.8608 1
Brugia malayi Matrixin family protein 0.0074 0.0606 0.0409
Loa Loa (eye worm) hypothetical protein 0.0145 0.2762 0.2476
Trypanosoma cruzi DNA polymerase eta, putative 0.01 0.141 1
Echinococcus multilocularis geminin 0.019 0.4107 0.4771
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0082 0.0847 0.1056
Brugia malayi Matrixin family protein 0.0074 0.0606 0.0409
Brugia malayi Matrixin family protein 0.0074 0.0606 0.0409
Brugia malayi metalloprotease disintegrin 16 with thrombospondin type I motif 0.0087 0.0998 0.1117
Echinococcus multilocularis dna polymerase eta 0.01 0.141 0.1638
Brugia malayi Matrixin family protein 0.0249 0.5907 1
Loa Loa (eye worm) hypothetical protein 0.0082 0.0847 0.0486
Schistosoma mansoni DNA polymerase eta 0.01 0.141 0.2764
Loa Loa (eye worm) hypothetical protein 0.009 0.109 0.0738
Brugia malayi ImpB/MucB/SamB family protein 0.01 0.141 0.1864
Echinococcus granulosus geminin 0.019 0.4107 0.4771
Echinococcus granulosus Blood coagulation inhibitor Disintegrin 0.0115 0.1856 0.2156
Schistosoma mansoni hypothetical protein 0.019 0.4107 1
Loa Loa (eye worm) hypothetical protein 0.0074 0.0606 0.0235
Echinococcus multilocularis a disintegrin and metalloproteinase with 0.0087 0.0998 0.1159
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0082 0.0847 1
Schistosoma mansoni peptidase Clp (S14 family) 0.0082 0.0847 0.1253
Schistosoma mansoni ADAM17 peptidase (M12 family) 0.0183 0.3914 0.9482
Onchocerca volvulus Matrilysin homolog 0.0235 0.5463 1
Brugia malayi Hemopexin family protein 0.0104 0.1533 0.2086
Mycobacterium leprae PROBABLE HYDROLASE 0.009 0.109 0.1359
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0082 0.0847 0.5
Mycobacterium ulcerans hydrolase 0.009 0.109 0.0338
Schistosoma mansoni hypothetical protein 0.019 0.4107 1
Schistosoma mansoni ADAMTS5 peptidase (M12 family) 0.0087 0.0998 0.1657
Echinococcus granulosus tar DNA binding protein 0.0066 0.038 0.0442
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0145 0.2762 0.639
Trypanosoma brucei DNA polymerase eta, putative 0.01 0.141 0.5
Echinococcus granulosus adam 17 protease 0.0201 0.4465 0.5187
Onchocerca volvulus 0.0104 0.1533 0.1908
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0082 0.0847 1
Echinococcus granulosus dna polymerase eta 0.01 0.141 0.1638

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 20 uM Inhibition of MDH2 (unknown origin) pre-incubated for 1 hr followed by malate and NAD+ addition ChEMBL. 25356789
IC50 (binding) > 30 uM Inhibition of HIF-1alpha in human HCT116 cells incubated for 12 hrs under hypoxic conditions by Western blotting and HRE-luciferase reporter assay ChEMBL. 25356789

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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