Detailed information for compound 1514130

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 351.227 | Formula: C17H16Cl2N2O2
  • H donors: 0 H acceptors: 1 LogP: 3.54 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(c(c1)Cl)COC(c1ccco1)CCn1ccnc1
  • InChi: 1S/C17H16Cl2N2O2/c18-14-4-3-13(15(19)10-14)11-23-17(16-2-1-9-22-16)5-7-21-8-6-20-12-21/h1-4,6,8-10,12,17H,5,7,11H2
  • InChiKey: DUJLSVOVMHKOBI-UHFFFAOYSA-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
Leishmania major fk506-binding protein 1-like protein 0.033 0.98 1
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0218 0.5932 0.6053
Onchocerca volvulus 0.0055 0.0338 1
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.033 0.98 1
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0063 0.0602 0.0614
Loa Loa (eye worm) mbt repeat family protein 0.0055 0.0338 0.0345
Schistosoma mansoni gabp alpha 0.0073 0.0961 0.0961
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0218 0.5932 0.6053
Echinococcus multilocularis polycomb protein SCMH1 0.0055 0.0338 0.0345
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0285 0.8236 0.8404
Echinococcus multilocularis fk506 binding protein 0.033 0.98 1
Brugia malayi mbt repeat family protein 0.0055 0.0338 0.0345
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0067 0.0738 0.0753
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.033 0.98 1
Brugia malayi Fli-1 protein 0.0223 0.6103 0.6228
Entamoeba histolytica hypothetical protein 0.0067 0.0738 0.0753
Brugia malayi mbt repeat family protein 0.0055 0.0338 0.0345
Schistosoma mansoni sex comb on midleg homolog 0.0055 0.0338 0.0338
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0056 0.0352 0.0359
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0073 0.0961 0.0981
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0056 0.0352 0.0359
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0055 0.0338 1
Echinococcus multilocularis GA binding protein alpha chain 0.0073 0.0961 0.0981
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0063 0.0602 0.0614
Schistosoma mansoni immunophilin 0.033 0.98 0.98
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.033 0.98 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.033 0.98 1
Echinococcus granulosus GA binding protein alpha chain 0.0073 0.0961 0.0981
Loa Loa (eye worm) hypothetical protein 0.0285 0.8236 0.8404
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.033 0.98 1
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.033 0.98 1
Schistosoma mansoni transcription factor LCR-F1 0.0067 0.0738 0.0738
Echinococcus multilocularis histone acetyltransferase MYST2 0.0063 0.0602 0.0614
Loa Loa (eye worm) hypothetical protein 0.0063 0.0595 0.0607
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0056 0.0352 0.0352
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.033 0.98 1
Loa Loa (eye worm) fli-1 protein 0.0223 0.6103 0.6228
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.033 0.98 1
Trichomonas vaginalis immunophilin, putative 0.033 0.98 1
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0285 0.8236 0.8404
Mycobacterium tuberculosis Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase) 0.0164 0.4101 1
Leishmania major peptidylprolyl isomerase-like protein 0.033 0.98 1
Loa Loa (eye worm) hypothetical protein 0.0055 0.0338 0.0345
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.033 0.98 1
Loa Loa (eye worm) MBCTL1 0.0063 0.0602 0.0614
Entamoeba histolytica hypothetical protein 0.0067 0.0738 0.0753
Schistosoma mansoni sex comb on midleg homolog 0.0055 0.0338 0.0338
Echinococcus granulosus histone acetyltransferase MYST2 0.0063 0.0602 0.0614
Echinococcus multilocularis SAM and MBT domain containing protein 0.0055 0.0338 0.0345
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.033 0.98 1
Brugia malayi Ets-domain containing protein 0.0073 0.0961 0.0981
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.033 0.98 1
Echinococcus granulosus polycomb protein SCMH1 0.0055 0.0338 0.0345
Mycobacterium ulcerans epoxide hydrolase EphA 0.0164 0.4101 0.4184
Trichomonas vaginalis fk506-binding protein, putative 0.033 0.98 1
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.033 0.98 1
Schistosoma mansoni ets-related 0.0223 0.6103 0.6103
Schistosoma mansoni myelin transcription factor 1 myt1 0.0063 0.0602 0.0602
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0056 0.0352 0.0352
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0067 0.0738 0.0753
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0056 0.0352 0.0359
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0056 0.0352 0.0359
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0056 0.0352 0.0352
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.033 0.98 1
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.033 0.98 0.98
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.033 0.98 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.033 0.98 1
Schistosoma mansoni hypothetical protein 0.0067 0.0738 0.0738
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.033 0.98 1
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.033 0.98 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0056 0.0352 0.0359
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.033 0.98 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.033 0.98 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.033 0.98 1
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0063 0.0602 0.0614
Schistosoma mansoni immunophilin 0.033 0.98 0.98
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0056 0.0352 0.0359
Entamoeba histolytica hypothetical protein 0.0067 0.0738 0.0753
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.033 0.98 1
Echinococcus granulosus SAM and MBT domain containing protein 0.0055 0.0338 0.0345
Entamoeba histolytica hypothetical protein 0.0067 0.0738 0.0753
Brugia malayi hypothetical protein 0.0067 0.0738 0.0753
Brugia malayi Ets-domain containing protein 0.0073 0.0961 0.0981
Loa Loa (eye worm) hypothetical protein 0.0063 0.0602 0.0614
Loa Loa (eye worm) FKBP5 protein 0.033 0.98 1
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.033 0.98 1
Schistosoma mansoni immunophilin 0.0285 0.8236 0.8236
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0055 0.0338 0.0338

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) = 56.16 uM Cytotoxicity against mouse J774A1 cells assessed as cell viability after 72 hrs by MTT assay ChEMBL. 21385661
IC50 (functional) = 5.15 uM Antiamastigote activity against Leishmania donovani MHOM/IN/80/Dd8 amastigotes infected in mouse macrophage after 72 hrs by luciferase reporter gene assay ChEMBL. 21385661
Inhibition (functional) = 91.83 % Antipromastigote activity against Leishmania donovani MHOM/IN/80/Dd8 promastigotes assessed as luciferase activity of viable cells at 20 uM after 72 hrs by luminometry ChEMBL. 21385661

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Leishmania donovani ChEMBL23 21385661

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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