Detailed information for compound 1613375

Basic information

Technical information
  • TDR Targets ID: 1613375
  • Name: 2-[3-(10-chloroanthracen-9-yl)-4,6-dioxo-5-ph enyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxaz ol-2-yl]-2-phenylacetamide
  • MW: 562.014 | Formula: C33H24ClN3O4
  • H donors: 1 H acceptors: 3 LogP: 6.02 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: NC(=O)C(N1OC2C(C1c1c3ccccc3c(c3c1cccc3)Cl)C(=O)N(C2=O)c1ccccc1)c1ccccc1
  • InChi: 1S/C33H24ClN3O4/c34-27-23-17-9-7-15-21(23)25(22-16-8-10-18-24(22)27)29-26-30(33(40)36(32(26)39)20-13-5-2-6-14-20)41-37(29)28(31(35)38)19-11-3-1-4-12-19/h1-18,26,28-30H,(H2,35,38)
  • InChiKey: OJIUQUHZHQMTDD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[3-(10-chloro-9-anthryl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazol-2-yl]-2-phenyl-acetamide
  • 2-[3-(10-chloro-9-anthryl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazol-2-yl]-2-phenylacetamide
  • 2-[3-(10-chloro-9-anthryl)-4,6-diketo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazol-2-yl]-2-phenyl-acetamide
  • 2-[3-(10-chloroanthracen-9-yl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]-2-phenyl-ethanamide
  • NSC715293
  • NCI60_039818

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
Plasmodium falciparum DNA gyrase subunit B 0.0116 0.0427 1
Trypanosoma brucei heat shock protein, putative 0.0116 0.0427 0.0427
Mycobacterium tuberculosis Two component sensor histidine kinase TrcS 0.0116 0.0427 0.5
Trichomonas vaginalis sensory transduction histidine kinase bacterial, putative 0.0116 0.0427 1
Plasmodium falciparum DNA topoisomerase 2 0.0116 0.0427 1
Trypanosoma brucei heat shock protein, putative 0.0116 0.0427 0.0427
Trypanosoma cruzi heat shock protein 85, putative 0.0116 0.0427 0.0427
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0111 0.0044
Leishmania major hypothetical protein, conserved 0.0116 0.0427 0.0427
Trypanosoma brucei heat shock protein, putative 0.0116 0.0427 0.0427
Brugia malayi hypothetical protein 0.0042 0.0068 0.0068
Giardia lamblia Heat shock protein HSP 90-alpha 0.0116 0.0427 1
Mycobacterium ulcerans two component sensor histidine kinase DevS 0.0116 0.0427 0.5
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0116 0.0427 0.5
Mycobacterium tuberculosis Possible two component sensor kinase TcrY 0.0116 0.0427 0.5
Trypanosoma cruzi heat shock protein 85, putative 0.0116 0.0427 0.0427
Trichomonas vaginalis sensory transduction histidine kinase, putative 0.0116 0.0427 1
Leishmania major heat shock protein 83-1 0.0116 0.0427 0.0427
Schistosoma mansoni endoplasmin 0.0116 0.0427 0.0362
Mycobacterium ulcerans two component system response phosphate sensor kinase, PhoR 0.0116 0.0427 0.5
Mycobacterium tuberculosis Two component sensor kinase [second part] 0.0116 0.0427 0.5
Mycobacterium tuberculosis Two component sensor histidine kinase DevS 0.0116 0.0427 0.5
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0116 0.0427 0.1076
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0116 0.0427 0.0362
Leishmania major heat shock protein 83-1 0.0116 0.0427 0.0427
Brugia malayi acetyltransferase, GNAT family protein 0.0161 0.065 0.065
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.0116 0.0427 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0111 0.0044
Brugia malayi Endoplasmin precursor 0.0116 0.0427 0.0427
Mycobacterium leprae TWO COMPONENT SENSOR HISTIDINE KINASE PRRB 0.0116 0.0427 0.5
Schistosoma mansoni endoplasmin 0.0116 0.0427 0.0362
Leishmania major heat shock protein 83-1 0.0116 0.0427 0.0427
Leishmania major mitochondrial DNA topoisomerase II 0.0116 0.0427 0.0427
Wolbachia endosymbiont of Brugia malayi membrane associated signal transduction histidine kinase 0.0116 0.0427 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0111 0.0044
Trypanosoma cruzi heat shock protein 85, putative 0.0116 0.0427 0.0427
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0116 0.0427 0.5
Toxoplasma gondii heat shock protein HSP90 0.0116 0.0427 0.1076
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0116 0.0427 0.0427
Leishmania major DNA topoisomerase ii 0.0116 0.0427 0.0427
Mycobacterium ulcerans sensor kinase from two component regulatory system 0.0116 0.0427 0.5
Loa Loa (eye worm) endoplasmin 0.0116 0.0427 0.0427
Loa Loa (eye worm) hypothetical protein 0.0116 0.0427 0.0427
Plasmodium vivax hypothetical protein, conserved 0.0116 0.0427 1
Trypanosoma brucei heat shock protein, putative 0.0116 0.0427 0.0427
Schistosoma mansoni pyruvate dehydrogenase 0.1965 0.9436 0.9432
Mycobacterium ulcerans two component sensor histidine kinase PrrB 0.0116 0.0427 0.5
Trypanosoma cruzi Heat shock protein 83, putative 0.0116 0.0427 0.0427
Leishmania major heat shock protein 83-1 0.0116 0.0427 0.0427
Schistosoma mansoni pyruvate dehydrogenase 0.1965 0.9436 0.9432
Mycobacterium ulcerans two component sensor histidine kinase TrcS 0.0116 0.0427 0.5
Trichomonas vaginalis receptor histidine kinase, putative 0.0116 0.0427 1
Mycobacterium tuberculosis Probable sensor protein KdpD 0.0116 0.0427 0.5
Leishmania major heat shock protein 83-1 0.0116 0.0427 0.0427
Leishmania major heat shock protein 83-1 0.0116 0.0427 0.0427
Echinococcus granulosus histone acetyltransferase KAT2B 0.0047 0.0095 0.0027
Toxoplasma gondii heat shock protein 90, putative 0.0116 0.0427 0.1076
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0051 0.0111 0.0111
Mycobacterium ulcerans two component system membrane associated sensor kinase 0.0116 0.0427 0.5
Trypanosoma brucei heat shock protein 90, putative 0.0116 0.0427 0.0427
Trypanosoma brucei heat shock protein, putative 0.0116 0.0427 0.0427
Mycobacterium leprae Probable two-component sensor kinase 0.0116 0.0427 0.5
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.0116 0.0427 0.5
Mycobacterium ulcerans two component sensor histidine kinase SenX3 0.0116 0.0427 0.5
Plasmodium vivax DNA topoisomerase II, putative 0.0116 0.0427 1
Plasmodium vivax endoplasmin, putative 0.0116 0.0427 1
Trypanosoma brucei DNA topoisomerase ii 0.0116 0.0427 0.0427
Mycobacterium tuberculosis Two component sensor kinase MprB 0.0116 0.0427 0.5
Plasmodium vivax heat shock protein 86, putative 0.0116 0.0427 1
Trypanosoma cruzi DNA topoisomerase II, putative 0.0116 0.0427 0.0427
Echinococcus multilocularis heat shock protein 90 0.0116 0.0427 0.0362
Chlamydia trachomatis two component regulatory system sensor histidine kinase 0.0116 0.0427 0.5
Trypanosoma brucei pyruvate dehydrogenase (lipoamide) kinase, putative 0.0727 0.3407 0.3407
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0161 0.065 0.0586
Schistosoma mansoni heat shock protein 0.0116 0.0427 0.0362
Toxoplasma gondii pyruvate dehydrogenase kinase, putative 0.0727 0.3407 0.858
Trypanosoma brucei heat shock protein, putative 0.0116 0.0427 0.0427
Trichomonas vaginalis heat shock protein, putative 0.0116 0.0427 1
Echinococcus multilocularis heat shock protein 0.0116 0.0427 0.0362
Mycobacterium leprae PUTATIVE TWO COMPONENT SENSOR HISTIDINE KINASE SENX3 0.0116 0.0427 0.5
Trypanosoma brucei heat shock protein 90, putative 0.0116 0.0427 0.0427
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0047 0.0095 0.2213
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0116 0.0427 0.1076
Trypanosoma cruzi heat shock protein 90, putative 0.0116 0.0427 0.0427
Entamoeba histolytica DNA topoisomerase II, putative 0.0116 0.0427 1
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0116 0.0427 0.5
Leishmania major heat shock protein 83-1 0.0116 0.0427 0.0427
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0047 0.0095 0.0238
Mycobacterium ulcerans two component regulator - sensor kinase 0.0116 0.0427 0.5
Leishmania major pyruvate dehydrogenase (lipoamide) kinase, putative 0.0727 0.3407 0.3407
Leishmania major heat shock protein 83-1 0.0116 0.0427 0.0427
Mycobacterium tuberculosis Two component sensor histidine kinase PrrB 0.0116 0.0427 0.5
Trichomonas vaginalis heat shock protein, putative 0.0116 0.0427 1
Mycobacterium ulcerans two component sensor kinase MprB 0.0116 0.0427 0.5
Trypanosoma cruzi pyruvate dehydrogenase (lipoamide) kinase, putative 0.0727 0.3407 0.3407
Trypanosoma cruzi Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase, putative 0.0116 0.0427 0.0427
Mycobacterium tuberculosis Conserved protein 0.0116 0.0427 0.5
Loa Loa (eye worm) heat shock protein 90 0.0116 0.0427 0.0427
Echinococcus granulosus heat shock protein 90 0.0116 0.0427 0.0362
Mycobacterium leprae Probable two component sensor kinase MprB 0.0116 0.0427 0.5
Trichomonas vaginalis endoplasmin, putative 0.0116 0.0427 1
Chlamydia trachomatis DNA gyrase subunit B 0.0116 0.0427 0.5
Brugia malayi heat shock protein 90 0.0116 0.0427 0.0427
Trypanosoma brucei Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase, putative 0.0116 0.0427 0.0427
Leishmania major heat shock protein 83-1 0.0116 0.0427 0.0427
Plasmodium falciparum histone acetyltransferase GCN5 0.0044 0.0075 0.1762
Plasmodium falciparum endoplasmin, putative 0.0116 0.0427 1
Giardia lamblia Pms1-like protein 0.0116 0.0427 1
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0116 0.0427 0.0427
Leishmania major heat shock protein 83-1 0.0116 0.0427 0.0427
Mycobacterium tuberculosis Two component sensor histidine kinase DosT 0.0116 0.0427 0.5
Leishmania major heat shock protein 83-1 0.0116 0.0427 0.0427
Trichomonas vaginalis DNA topoisomerase II, putative 0.0116 0.0427 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0111 0.0044
Mycobacterium ulcerans putative regultory protein 0.0116 0.0427 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0051 0.0111 0.0111
Mycobacterium tuberculosis Probable two component sensor kinase 0.0116 0.0427 0.5
Trypanosoma brucei heat shock protein, putative 0.0116 0.0427 0.0427
Leishmania major heat shock protein 83-1 0.0116 0.0427 0.0427
Trichomonas vaginalis two component sensor and regulator histidine kinase bacteria, putative 0.0116 0.0427 1
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0116 0.0427 0.0427
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0111 0.0044
Trypanosoma brucei heat shock protein, putative 0.0116 0.0427 0.0427
Mycobacterium ulcerans two component sensory transduction histidine kinase MtrB 0.0116 0.0427 0.5
Loa Loa (eye worm) acetyltransferase 0.0161 0.065 0.065
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0116 0.0427 0.5
Plasmodium falciparum heat shock protein 90 0.0116 0.0427 1
Trichomonas vaginalis mismatch repair protein Mlh1C (mutL homolog) 0.0116 0.0427 1
Mycobacterium tuberculosis Two component sensory transduction histidine kinase MtrB 0.0116 0.0427 0.5
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0047 0.0095 0.0238
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0116 0.0427 0.0427
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0116 0.0427 0.0362
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0843 0.3971 1
Mycobacterium tuberculosis Possible two component system response sensor kinase membrane associated PhoR 0.0116 0.0427 0.5
Echinococcus granulosus histone acetyltransferase KAT2B 0.0157 0.0628 0.0564
Mycobacterium ulcerans DNA gyrase subunit B 0.0116 0.0427 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0111 0.0044
Leishmania major heat shock protein 83-1 0.0116 0.0427 0.0427
Plasmodium vivax DNA gyrase subunit B, putative 0.0116 0.0427 1
Trichomonas vaginalis sensory transduction histidine kinase bacterial, putative 0.0116 0.0427 1
Wolbachia endosymbiont of Brugia malayi signal transduction histidine kinase and receiver 0.0116 0.0427 0.5
Schistosoma mansoni DNA topoisomerase II 0.0116 0.0427 0.0362
Trypanosoma brucei Heat shock protein 83, putative 0.0116 0.0427 0.0427
Treponema pallidum chemotaxis histidine kinase (cheA) 0.0116 0.0427 0.5
Chlamydia trachomatis DNA gyrase subunit B 0.0116 0.0427 0.5
Schistosoma mansoni heat shock protein 0.0116 0.0427 0.0362
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0161 0.065 0.0586
Leishmania major heat shock protein 83-1 0.0116 0.0427 0.0427
Leishmania major heat shock protein 83-1 0.0116 0.0427 0.0427
Loa Loa (eye worm) hypothetical protein 0.0116 0.0427 0.0427
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0116 0.0427 0.0427
Trypanosoma cruzi DNA topoisomerase II, putative 0.0116 0.0427 0.0427
Entamoeba histolytica acetyltransferase, GNAT family 0.0044 0.0075 0.0205
Plasmodium falciparum DNA topoisomerase VI, b subunit, putative 0.0116 0.0427 1
Trichomonas vaginalis receptor histidine kinase, putative 0.0116 0.0427 1
Mycobacterium tuberculosis Possible two component sensor kinase 0.0116 0.0427 0.5
Brugia malayi Probable DNA topoisomerase II 0.0116 0.0427 0.0427
Entamoeba histolytica heat shock protein 90, putative 0.0116 0.0427 1
Trichomonas vaginalis sensor histidine kinase, putative 0.0116 0.0427 1
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0116 0.0427 0.0427
Leishmania major heat shock protein 83-1 0.0116 0.0427 0.0427
Trypanosoma cruzi heat shock protein 90, putative 0.0116 0.0427 0.0427
Loa Loa (eye worm) TOPoisomerase family member 0.0116 0.0427 0.0427
Entamoeba histolytica heat shock protein 90, putative 0.0116 0.0427 1
Toxoplasma gondii DNA topoisomerase 2, putative 0.0116 0.0427 0.1076
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0111 0.0044
Echinococcus granulosus heat shock protein 0.0116 0.0427 0.0362
Leishmania major heat shock protein 83-1 0.0116 0.0427 0.0427

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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