Detailed information for compound 1138681

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 246.26 | Formula: C17H10O2
  • H donors: 0 H acceptors: 1 LogP: 3.91 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1C=Cc2c3c1c(ccc3ccc2)c1ccco1
  • InChi: 1S/C17H10O2/c18-14-9-7-12-4-1-3-11-6-8-13(17(14)16(11)12)15-5-2-10-19-15/h1-10H
  • InChiKey: SPVOVDWIJLVLIE-UHFFFAOYSA-N  

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 lysosomal alpha glucosidase 0.0164 1 1
Leishmania major CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48) 0.01 0.499 1
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.01 0.499 0.5518
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0086 0.3841 0.4547
Toxoplasma gondii thioredoxin reductase 0.0048 0.0878 0.2286
Echinococcus granulosus peptidase Clp S14 family 0.0056 0.1535 0.1535
Trypanosoma cruzi peptidase with unknown catalytic mechanism (family U48) 0.01 0.499 1
Onchocerca volvulus 0.0096 0.4687 0.1678
Leishmania major trypanothione reductase 0.0048 0.0878 0.176
Trichomonas vaginalis Clan U, family U48, CaaX prenyl peptidase 2-like 0.01 0.499 1
Schistosoma mansoni alpha-glucosidase 0.0141 0.821 0.9079
Brugia malayi Probable ClpP-like protease 0.0086 0.3841 0.3841
Mycobacterium tuberculosis Probable dehydrogenase 0.0109 0.5657 0.8342
Echinococcus granulosus CAAX prenyl protease 2 0.01 0.499 0.499
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0086 0.3841 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0121 0.6606 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0109 0.5657 0.8342
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0056 0.1535 0.1147
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0121 0.6606 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0164 1 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0048 0.0878 0.0878
Echinococcus multilocularis lysosomal alpha glucosidase 0.0164 1 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0056 0.1535 0.1147
Schistosoma mansoni peptidase Clp (S14 family) 0.0086 0.3841 0.4247
Brugia malayi CAAX amino terminal protease family protein 0.01 0.499 0.499
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0086 0.3841 0.5
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0109 0.5657 0.8128
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0086 0.3841 1
Entamoeba histolytica CAAX prenyl protease family 0.01 0.499 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0121 0.6606 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0103 0.5213 0.5765
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0121 0.6606 1
Trypanosoma brucei CAAX amino terminal protease, putative 0.01 0.499 1
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0086 0.3841 0.3841
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0103 0.5213 0.5765
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0086 0.3841 0.3841
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0086 0.3841 0.5
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0086 0.3841 1
Brugia malayi Thioredoxin reductase 0.0048 0.0878 0.0878
Brugia malayi Trypsin family protein 0.0103 0.5213 0.5213
Loa Loa (eye worm) hypothetical protein 0.0103 0.5213 0.5213
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.01 0.499 0.5518
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0086 0.3841 0.5
Echinococcus multilocularis peptidase Clp (S14 family) 0.0056 0.1535 0.1535
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0086 0.3841 0.5
Echinococcus granulosus lysosomal alpha glucosidase 0.0164 1 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0048 0.0878 0.0878
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0086 0.3841 1
Onchocerca volvulus 0.0103 0.5213 1
Mycobacterium tuberculosis Probable reductase 0.0109 0.5657 0.8342
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0086 0.3841 0.5
Loa Loa (eye worm) hypothetical protein 0.0103 0.5213 0.5213
Loa Loa (eye worm) glutathione reductase 0.0048 0.0878 0.0878
Trypanosoma brucei trypanothione reductase 0.0048 0.0878 0.176
Trypanosoma cruzi trypanothione reductase, putative 0.0048 0.0878 0.176
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0056 0.1503 0.1503
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0086 0.3841 0.5
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0109 0.5657 0.8342
Brugia malayi glutathione reductase 0.0048 0.0878 0.0878
Schistosoma mansoni alpha-glucosidase 0.0141 0.821 0.9079
Schistosoma mansoni lipoxygenase 0.0056 0.1503 0.1662
Giardia lamblia Hypothetical protein 0.01 0.499 0.5
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0109 0.5657 0.8342
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0109 0.5657 0.8342
Loa Loa (eye worm) hypothetical protein 0.01 0.499 0.499
Echinococcus multilocularis CAAX prenyl protease 2 0.01 0.499 0.499
Loa Loa (eye worm) thioredoxin reductase 0.0048 0.0878 0.0878
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0056 0.1503 0.1503
Loa Loa (eye worm) hypothetical protein 0.0086 0.3841 0.3841
Trypanosoma cruzi CAAX prenyl protease 2, putative 0.01 0.499 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 100 ug ml-1 Antiprotozoal activity against promastigotes of Leishmania donovani MHOM/IN/90/GE1F8R after 72 hrs by alamar blue assay ChEMBL. 20472446
IC50 (functional) > 100 ug ml-1 Antiprotozoal activity against epimastigotes of Trypanosoma cruzi Y by alamar blue assay ChEMBL. 20472446
Inhibition (ADMET) = 14 % Cytotoxicity against human MCF7 cells assessed as growth inhibition at 10 uM after 72 hrs by MTT assay ChEMBL. 20472446

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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