Detailed information for compound 1125406

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 313.349 | Formula: C21H15NO2
  • H donors: 1 H acceptors: 2 LogP: 4.55 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccccc1c1cc(nc(c1)c1ccco1)c1ccccc1
  • InChi: 1S/C21H15NO2/c23-20-10-5-4-9-17(20)16-13-18(15-7-2-1-3-8-15)22-19(14-16)21-11-6-12-24-21/h1-14,23H
  • InChiKey: HUJKBWJYHJVDGG-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
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0035 0.2763 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0039 0.3258 0.4427
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.004 0.3431 0.5
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.004 0.3431 0.5
Loa Loa (eye worm) PHD-finger family protein 0.0022 0.0618 0.0667
Trichomonas vaginalis myo inositol monophosphatase, putative 0.004 0.3431 0.5
Echinococcus granulosus zinc finger protein 0.0021 0.0435 0.0592
Brugia malayi Inositol-1 0.004 0.3431 0.2401
Loa Loa (eye worm) hypothetical protein 0.0046 0.4417 0.4769
Echinococcus granulosus fetal alzheimer antigen falz 0.0024 0.0947 0.1287
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.004 0.3431 0.5
Entamoeba histolytica myo-inositol monophosphatase, putative 0.004 0.3431 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0064 0.736 1
Schistosoma mansoni zinc finger protein 0.0021 0.0435 0.0546
Loa Loa (eye worm) hypothetical protein 0.0076 0.9262 1
Loa Loa (eye worm) bromodomain containing protein 0.0019 0.0106 0.0114
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.004 0.3431 0.5
Echinococcus multilocularis zinc finger protein 0.0021 0.0435 0.0592
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.004 0.3431 0.5
Schistosoma mansoni inositol monophosphatase 0.004 0.3431 0.4301
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0064 0.736 1
Trichomonas vaginalis inositol monophosphatase, putative 0.004 0.3431 0.5
Loa Loa (eye worm) hypothetical protein 0.0044 0.4087 0.4413
Schistosoma mansoni hypothetical protein 0.0022 0.0618 0.0774
Schistosoma mansoni bromodomain containing protein 0.0068 0.7978 1
Echinococcus multilocularis inositol monophosphatase 1 0.004 0.3431 0.4662
Loa Loa (eye worm) hypothetical protein 0.0041 0.3679 0.3972
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.004 0.3431 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0039 0.3258 0.4427
Trichomonas vaginalis myo inositol monophosphatase, putative 0.004 0.3431 0.5
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0035 0.2763 0.5
Schistosoma mansoni inositol monophosphatase 0.004 0.3431 0.4301
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.004 0.3431 0.5
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0024 0.0947 0.1287
Echinococcus granulosus inositol monophosphatase 1 0.004 0.3431 0.4662
Loa Loa (eye worm) inositol-1 0.004 0.3431 0.3705
Brugia malayi Bromodomain containing protein 0.0041 0.3667 0.2673
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0024 0.0947 0.1188

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1.9 uM Cytotoxicity against human HL60 cells after 2 days by automatic ELISA reader system ChEMBL. 20392646
IC50 (functional) = 2.5 uM Cytotoxicity against human HCT15 cells after 2 days by automatic ELISA reader system ChEMBL. 20392646
IC50 (functional) = 4.6 uM Cytotoxicity against human MDA-MB-231 cells after 2 days by automatic ELISA reader system ChEMBL. 20392646
IC50 (functional) = 4.9 uM Cytotoxicity against human DU145 cells after 2 days by automatic ELISA reader system ChEMBL. 20392646
IC50 (functional) = 9.7 uM Cytotoxicity against human HeLa cells after 2 days by automatic ELISA reader system ChEMBL. 20392646
Inhibition (binding) = 1.5 % Inhibition of human recombinant TOP1-mediated relaxation of supercoiled Escherichia coli pBR322 DNA at 100 uM after 30 mins by transillumination ChEMBL. 20392646
Inhibition (binding) = 3.1 % Inhibition of human recombinant TOP2A-mediated relaxation of supercoiled Escherichia coli pBR322 DNA at 20 uM after 30 mins by transillumination ChEMBL. 20392646
Inhibition (binding) = 31.2 % Inhibition of human recombinant TOP2A-mediated relaxation of supercoiled Escherichia coli pBR322 DNA at 100 uM after 30 mins by transillumination ChEMBL. 20392646

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 20392646

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

1 literature reference was collected for this gene.

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