Detailed information for compound 165625

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 418.442 | Formula: C24H22N2O5
  • H donors: 1 H acceptors: 3 LogP: 2.7 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)/C=C/C(=O)N1C[C@@H]2[C@]3(C1=CC(=O)c1c3c(C(=O)OC)c([nH]1)C)C2
  • InChi: 1S/C24H22N2O5/c1-13-20(23(29)31-3)21-22(25-13)17(27)10-18-24(21)11-15(24)12-26(18)19(28)9-6-14-4-7-16(30-2)8-5-14/h4-10,15,25H,11-12H2,1-3H3/b9-6+/t15-,24+/m1/s1
  • InChiKey: IERVZTHJIGHTDP-JQDRXEHOSA-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
Brugia malayi brahma associated protein 60 kDa 0.0369 0.4878 1
Trypanosoma brucei Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0131 0.1253 1
Schistosoma mansoni fusion 0.0131 0.1253 0.1057
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0131 0.1253 0.2568
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0369 0.4878 1
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0131 0.1253 1
Onchocerca volvulus 0.0131 0.1253 0.1057
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.0369 0.4878 0.5
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0131 0.1253 0.2568
Trypanosoma cruzi WLM domain containing protein, putative 0.0131 0.1253 1
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.0369 0.4878 1
Loa Loa (eye worm) hypothetical protein 0.0131 0.1253 0.2568
Schistosoma mansoni TRABID protein (C64 family) 0.0131 0.1253 0.1057
Trypanosoma cruzi hypothetical protein, conserved 0.0131 0.1253 1
Trypanosoma cruzi hypothetical protein, conserved 0.0131 0.1253 1
Chlamydia trachomatis SWIB complex protein 0.0369 0.4878 0.5
Schistosoma mansoni brg-1 associated factor 0.0369 0.4878 1
Loa Loa (eye worm) brahma associated protein 0.0369 0.4878 1
Echinococcus granulosus SWI:SNF matrix associated 0.0369 0.4878 0.4144
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0369 0.4878 1
Echinococcus multilocularis SWI:SNF matrix associated 0.0369 0.4878 0.4144
Trypanosoma brucei mitochondrial RNA binding complex 1 subunit 0.0131 0.1253 1
Onchocerca volvulus 0.0131 0.1253 0.1057
Echinococcus multilocularis SWI:SNF matrix associated 0.0369 0.4878 0.4144
Trypanosoma cruzi Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0131 0.1253 1
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.0369 0.4878 1
Trichomonas vaginalis conserved hypothetical protein 0.0369 0.4878 0.5
Leishmania major hypothetical protein, conserved 0.0131 0.1253 1
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0131 0.1253 0.2568
Loa Loa (eye worm) hypothetical protein 0.0131 0.1253 0.2568
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0131 0.1253 1
Brugia malayi brahma associated protein 60 kDa 0.0369 0.4878 1
Brugia malayi YY1-associated factor 2 0.0131 0.1253 0.2568
Echinococcus granulosus Upstream activation factor subunit UAF30 0.0369 0.4878 0.4144
Brugia malayi SWIB/MDM2 domain containing protein 0.0369 0.4878 1
Schistosoma mansoni hypothetical protein 0.0369 0.4878 1
Schistosoma mansoni RNA binding protein 0.0131 0.1253 0.1057
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0049 0 0.5
Leishmania major hypothetical protein, conserved 0.0131 0.1253 1
Trypanosoma cruzi hypothetical protein, conserved 0.0131 0.1253 1
Chlamydia trachomatis DNA topoisomerase I 0.0369 0.4878 0.5
Schistosoma mansoni hypothetical protein 0.0369 0.4878 1
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.0369 0.4878 0.4144
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0131 0.1253 0.2568
Echinococcus multilocularis SWI:SNF matrix associated 0.0369 0.4878 0.4144
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0369 0.4878 1
Trypanosoma cruzi WLM domain containing protein, putative 0.0131 0.1253 1
Echinococcus multilocularis tumor protein p63 0.0705 1 1
Schistosoma mansoni hypothetical protein 0.0369 0.4878 1
Loa Loa (eye worm) hypothetical protein 0.0131 0.1253 0.2568
Onchocerca volvulus Ubiquitin thioesterase ZRANB1 homolog 0.0131 0.1253 0.1057
Onchocerca volvulus 0.0369 0.4878 1
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0131 0.1253 1
Trypanosoma brucei hypothetical protein, conserved 0.0131 0.1253 1
Leishmania major hypothetical protein, conserved 0.0131 0.1253 1
Onchocerca volvulus 0.0131 0.1253 0.1057
Leishmania major hypothetical protein, conserved 0.0131 0.1253 1
Loa Loa (eye worm) hypothetical protein 0.0103 0.0825 0.169
Leishmania major hypothetical protein, conserved 0.0131 0.1253 1
Loa Loa (eye worm) hypothetical protein 0.0131 0.1253 0.2568
Trypanosoma brucei hypothetical protein, conserved 0.0131 0.1253 1
Schistosoma mansoni zinc finger protein 0.0131 0.1253 0.1057
Loa Loa (eye worm) hypothetical protein 0.0131 0.1253 0.2568
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0131 0.1253 1
Onchocerca volvulus 0.0131 0.1253 0.1057
Schistosoma mansoni hypothetical protein 0.0131 0.1253 0.1057
Plasmodium vivax hypothetical protein, conserved 0.0369 0.4878 0.5

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) = 63 % 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) = 63 % 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) = 0.26 nM Compound was tested in vitro for anticellular activity against HeLa S3 cell growth at 72-hour exposure. ChEMBL. 10052974
IC50 (functional) = 0.26 nM In vitro inhibition HeLa S3 cell growth by 50% after 72 hr. ChEMBL. 10425104
IC50 (functional) = 0.26 nM Compound was tested in vitro for anticellular activity against HeLa S3 cell growth at 72-hour exposure. ChEMBL. 10052974
IC50 (functional) = 0.26 nM In vitro inhibition HeLa S3 cell growth by 50% after 72 hr. ChEMBL. 10425104
IC50 (functional) = 0.94 nM In vitro anticellular activity expressed as inhibitory concentration for the growth of HeLa S3 cells for a period of 72 hour ChEMBL. 9083487
IC50 (functional) = 0.94 nM In vitro anticellular activity expressed as inhibitory concentration for the growth of HeLa S3 cells for a period of 72 hour ChEMBL. 9083487
IC50 (functional) = 2.9 nM Compound was tested in vitro for anticellular activity against HeLa S3 cell growth at 1-hour exposure. ChEMBL. 10052974
IC50 (functional) = 2.9 nM In vitro inhibition of HeLa S3 cell growth by 50% after 1 hr. ChEMBL. 10425104
IC50 (functional) = 2.9 nM Compound was tested in vitro for anticellular activity against HeLa S3 cell growth at 1-hour exposure. ChEMBL. 10052974
IC50 (functional) = 2.9 nM In vitro inhibition of HeLa S3 cell growth by 50% after 1 hr. ChEMBL. 10425104
IC50 (functional) = 7 nM In vitro anticellular activity expressed as inhibitory concentration for the growth of human uterine cervix carcinoma HeLa S3 cells for a period of 1 hour ChEMBL. 9083487
IC50 (functional) = 7 nM In vitro anticellular activity expressed as inhibitory concentration for the growth of human uterine cervix carcinoma HeLa S3 cells for a period of 1 hour ChEMBL. 9083487
Mortality (ADMET) = 0 lethal toxicity of compound was determined by calculating mortality in 10 ddY mice at the dose of 0.58 mg/kg ChEMBL. 10425104
Mortality (ADMET) = 0 lethal toxicity of compound was determined by calculating mortality in 10 ddY mice at the dose of 0.69 mg/kg ChEMBL. 10425104
Mortality (ADMET) = 0 lethal toxicity of compound was determined by calculating mortality in 10 ddY mice at the dose of 0.83 mg/kg ChEMBL. 10425104
Mortality (ADMET) = 10 lethal toxicity of compound was determined by calculating mortality in 10 ddY mice at the dose of 1.0 mg/kg ChEMBL. 10425104
Mortality (ADMET) = 10 lethal toxicity of compound was determined by calculating mortality in 10 ddY mice at the dose 1.4 mg/kg ChEMBL. 10425104
Mortality (ADMET) = 10 lethal toxicity of compound was determined by calculating mortality in 10 ddY mice at the dose of 1.7 mg/kg ChEMBL. 10425104
Mortality (ADMET) = 10 nM lethal toxicity of compound was determined by calculating mortality in 10 ddY mice at the dose of 1.2 mg/kg ChEMBL. 10425104
Mortality (ADMET) = 10 nM lethal toxicity of compound was determined by calculating mortality in 10 ddY mice at the dose of 1.2 mg/kg ChEMBL. 10425104
PL (functional) = 63 % Hematotoxicity determined as number of peripheral platelets of normal mice on day 7 (percent of control) ChEMBL. 10425104
PL (functional) = 63 % Hematotoxicity determined as number of peripheral platelets of normal mice on day 7 (percent of control) ChEMBL. 10425104
T/C (functional) = 0.34 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
T/C (functional) = 0.34 In vivo antitumor activity expressed as T/C in mice implanted subcutaneously (sc) with sarcoma180 tumor cells,and dose 0.34(mg/kg) administered intravenously ChEMBL. 10425104
WBC (functional) = 50 % Hematotoxicity determined as number of white blood cells of tumor-bearing mice on day 4 (percent of control). ChEMBL. 10425104
WBC (functional) = 50 % Hematotoxicity determined as number of white blood cells of tumor-bearing mice on day 4 (percent of control). ChEMBL. 10425104

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.
 
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

3 literature references were collected for this gene.

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