Detailed information for compound 1146360

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 610.057 | Formula: C30H32ClN5O7
  • H donors: 2 H acceptors: 4 LogP: 4.13 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc2cc([nH]c2c(c1OC)OC)C(=O)N1CC(c2c1cc([N+](=O)[O-])c1c2ccc(c1)C(=O)NCCN(C)C)CCl
  • InChi: 1S/C30H32ClN5O7/c1-34(2)9-8-32-29(37)16-6-7-19-20(10-16)22(36(39)40)13-23-25(19)18(14-31)15-35(23)30(38)21-11-17-12-24(41-3)27(42-4)28(43-5)26(17)33-21/h6-7,10-13,18,33H,8-9,14-15H2,1-5H3,(H,32,37)
  • InChiKey: VQMQJTIXPZZTHY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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 tar DNA binding protein 0.0072 0.2185 0.2185
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0072 0.2185 0.2185
Schistosoma mansoni tar DNA-binding protein 0.0072 0.2185 0.2185
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0022 0 0.5
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0022 0 0.5
Toxoplasma gondii exonuclease III APE 0.0022 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0072 0.2185 0.2185
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0022 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0102 0.3447 0.3447
Loa Loa (eye worm) TAR-binding protein 0.0072 0.2185 0.2185
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0045 0.1004 1
Schistosoma mansoni sodium/calcium exchanger 0.0255 1 1
Schistosoma mansoni tar DNA-binding protein 0.0072 0.2185 0.2185
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0022 0 0.5
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0022 0 0.5
Echinococcus multilocularis sodium calcium exchanger 0.0255 1 1
Brugia malayi Sodium/calcium exchanger protein 0.0102 0.3447 1
Brugia malayi TAR-binding protein 0.0072 0.2185 0.6338
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0022 0 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0022 0 0.5
Echinococcus granulosus tar DNA binding protein 0.0072 0.2185 0.2185
Schistosoma mansoni tar DNA-binding protein 0.0072 0.2185 0.2185
Brugia malayi RNA binding protein 0.0072 0.2185 0.6338
Loa Loa (eye worm) solute carrier family 8 0.0255 1 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0022 0 0.5
Loa Loa (eye worm) RNA binding protein 0.0072 0.2185 0.2185
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0022 0 0.5
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0022 0 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0022 0 0.5
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0045 0.1004 1
Schistosoma mansoni tar DNA-binding protein 0.0072 0.2185 0.2185
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0022 0 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0072 0.2185 0.6338

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.14 uM Cytotoxicity against human SKOV3 cells under hypoxic condition after 5 days by SRB assay ChEMBL. 20580559
IC50 (functional) = 0.3 uM Cytotoxicity against human HT-29 cells under hypoxic condition after 5 days by SRB assay ChEMBL. 20580559
IC50 (functional) = 1.5 uM Cytotoxicity against human HT-29 cells under aerobic condition after 5 days by SRB assay ChEMBL. 20580559
IC50 (functional) = 2 uM Cytotoxicity against human SKOV3 cells under aerobic condition after 5 days by SRB assay ChEMBL. 20580559

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 20580559

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.