Detailed information for compound 274233

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 419.43 | Formula: C23H21N3O5
  • H donors: 1 H acceptors: 4 LogP: 1.96 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cn1)/C=C/C(=O)N1C[C@@H]2[C@]3(C1=CC(=O)c1c3c(C(=O)OC)c([nH]1)C)C2
  • InChi: 1S/C23H21N3O5/c1-12-19(22(29)31-3)20-21(25-12)15(27)8-16-23(20)9-14(23)11-26(16)18(28)7-5-13-4-6-17(30-2)24-10-13/h4-8,10,14,25H,9,11H2,1-3H3/b7-5+/t14-,23+/m1/s1
  • InChiKey: GZKPFBIMMOZJJC-GPWVTEAHSA-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
Echinococcus multilocularis p2X purinoceptor 4 0.1116 0.1651 0.1651
Loa Loa (eye worm) hypothetical protein 0.2606 0.3936 0.3813
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.1924 0.2889 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.2606 0.3936 0.3813
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.2606 0.3936 0.3936
Echinococcus multilocularis carbonic anhydrase II 0.6557 1 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0918 0.1346 0.1346
Echinococcus granulosus carbonic anhydrase 0.2606 0.3936 0.3936
Echinococcus granulosus p2X purinoceptor 4 0.1116 0.1651 0.1651
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.6557 1 1
Schistosoma mansoni hypothetical protein 0.2606 0.3936 0.3923
Echinococcus granulosus p2X purinoceptor 4 0.1116 0.1651 0.1651
Schistosoma mansoni P2X receptor subunit 0.0695 0.1004 0.0984
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.2606 0.3936 0.3936
Loa Loa (eye worm) carbonic anhydrase 3 0.6557 1 1
Schistosoma mansoni P2X receptor subunit 0.0695 0.1004 0.0984
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.6557 1 1
Echinococcus granulosus dynactin 5 p25 0.008 0.006 0.006
Echinococcus granulosus carbonic anhydrase II 0.6557 1 1
Schistosoma mansoni carbonic anhydrase-related 0.2606 0.3936 0.3923
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.2606 0.3936 0.3936
Trypanosoma brucei carbonic anhydrase-like protein 0.6557 1 1
Echinococcus granulosus carbonic anhydrase 0.2606 0.3936 0.3936
Schistosoma mansoni P2X receptor subunit 0.1116 0.1651 0.1632
Mycobacterium tuberculosis Probable serine acetyltransferase CysE (sat) 0.008 0.006 0.0211
Schistosoma mansoni carbonic anhydrase 0.1924 0.2889 0.2874
Mycobacterium ulcerans carbonic anhydrase 0.2421 0.3652 1
Echinococcus multilocularis p2X purinoceptor 4 0.1116 0.1651 0.1651
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.6557 1 1
Trichomonas vaginalis conserved hypothetical protein 0.2421 0.3652 1
Schistosoma mansoni carbonic anhydrase-related 0.2606 0.3936 0.3923
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.6557 1 1
Echinococcus granulosus p2X purinoceptor 4 0.1116 0.1651 0.1651
Entamoeba histolytica acetyltransferase, putative 0.008 0.006 0.0181
Schistosoma mansoni carbonic anhydrase-related 0.2606 0.3936 0.3923
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.2606 0.3936 0.3936
Brugia malayi hypothetical protein 0.0185 0.0221 0.0221
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.1155 0.171 0.6907
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.2606 0.3936 0.3936
Echinococcus granulosus carbonic anhydrase 0.2606 0.3936 0.3936
Plasmodium falciparum carbonic anhydrase 0.2606 0.3936 0.5
Wolbachia endosymbiont of Brugia malayi N-acetylglucosamine-1-phosphate uridyltransferase 0.008 0.006 1
Trichomonas vaginalis conserved hypothetical protein 0.2421 0.3652 1
Loa Loa (eye worm) hypothetical protein 0.3945 0.5991 0.591
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.6557 1 1
Wolbachia endosymbiont of Brugia malayi 2,3,4,5-tetrahydropyridine-2,6-carboxylate N-succinyltransferase 0.008 0.006 1
Entamoeba histolytica ankyrin, putative 0.008 0.006 0.0181
Entamoeba histolytica carbonic anhydrase, putative 0.1924 0.2889 1
Loa Loa (eye worm) hypothetical protein 0.0185 0.0221 0.0022
Mycobacterium ulcerans transferase 0.0077 0.0055 0.0151
Schistosoma mansoni carbonic anhydrase 0.2606 0.3936 0.3923
Mycobacterium ulcerans hypothetical protein 0.0046 0.0008 0.0021
Leishmania major carbonic anhydrase-like protein 0.6557 1 1
Echinococcus multilocularis p2X purinoceptor 4 0.1116 0.1651 0.1651
Echinococcus multilocularis carbonic anhydrase 0.2606 0.3936 0.3936
Loa Loa (eye worm) hypothetical protein 0.2606 0.3936 0.3813
Schistosoma mansoni P2X receptor subunit 0.1116 0.1651 0.1632
Onchocerca volvulus 0.0077 0.0055 1
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0768 0.1117 0.45
Brugia malayi PAS domain containing protein 0.0055 0.0022 0.0022
Leishmania major carbonic anhydrase family protein, putative 0.1924 0.2889 0.2884
Toxoplasma gondii hypothetical protein 0.2606 0.3936 0.5
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.1652 0.2473 1
Echinococcus multilocularis carbonic anhydrase 0.2606 0.3936 0.3936
Echinococcus multilocularis carbonic anhydrase 0.2606 0.3936 0.3936
Brugia malayi hypoxia-induced factor 1 0.017 0.0199 0.0199
Mycobacterium ulcerans carbonic anhydrase 0.1924 0.2889 0.7912
Brugia malayi Putative carbonic anhydrase 5 precursor 0.6557 1 1

Activities

Activity type Activity value Assay description Source Reference
Hematotoxicity (functional) = 50 % Compound was tested for hematotoxicity and the number of peripheral platelets of normal mice on day 7 (percent of control) was determined, expressed as percent of control ChEMBL. 10052974
Hematotoxicity (functional) = 50 % Compound was tested for hematotoxicity and the number of peripheral platelets of normal mice on day 7 (percent of control) was determined, expressed as percent of control ChEMBL. 10052974
Hematotoxicity (functional) = 84 % Compound was tested for hematotoxicity and the number of white blood cells of tumor bearing mice on day 4(percent of control) was determined, expressed as percent of control ChEMBL. 10052974
Hematotoxicity (functional) = 84 % Compound was tested for hematotoxicity and the number of white blood cells of tumor bearing mice on day 4(percent of control) was determined, expressed as percent of control ChEMBL. 10052974
IC50 (functional) = 0.42 nM Compound was tested in vitro for anticellular activity against HeLa S3 cell growth at 72-hour exposure. ChEMBL. 10052974
IC50 (functional) = 0.42 nM Compound was tested in vitro for anticellular activity against HeLa S3 cell growth at 72-hour exposure. ChEMBL. 10052974
IC50 (functional) = 3.3 nM Compound was tested in vitro for anticellular activity against HeLa S3 cell growth at 1-hour exposure. ChEMBL. 10052974
IC50 (functional) = 3.3 nM Compound was tested in vitro for anticellular activity against HeLa S3 cell growth at 1-hour exposure. ChEMBL. 10052974
T/C (functional) = 0.6 Compound was tested in vivo for antitumor activity against murine sarcoma 180 in mice at 0.25 mg/kg dosage and efficacy is expressed as T/C (mice were implanted subcutaneously with tumor cells and the drug was dosed intravenously) ChEMBL. 10052974

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 10052974

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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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