Detailed information for compound 213029

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 427.834 | Formula: C22H18ClNO6
  • H donors: 0 H acceptors: 2 LogP: 3.09 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: ClCCCn1c2c(C(=O)c3c2cc2OCOc2c3)c2c(c1=O)cc(c(c2)OC)OC
  • InChi: 1S/C22H18ClNO6/c1-27-15-6-11-14(9-16(15)28-2)22(26)24(5-3-4-23)20-12-7-17-18(30-10-29-17)8-13(12)21(25)19(11)20/h6-9H,3-5,10H2,1-2H3
  • InChiKey: HKEUMNBSGHBEJE-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 granulosus integrin alpha ps 0.0065 0.0334 0.0376
Loa Loa (eye worm) hypothetical protein 0.0094 0.0842 0.0781
Brugia malayi Integrin alpha pat-2 precursor 0.0302 0.4473 0.3965
Loa Loa (eye worm) integrin beta-2 0.0619 1 1
Loa Loa (eye worm) integrin alpha pat-2 0.0466 0.7328 0.7311
Schistosoma mansoni hypothetical protein 0.0065 0.0334 0.0601
Schistosoma mansoni integrin alpha-ps 0.0135 0.1565 0.2814
Echinococcus multilocularis integrin alpha ps 0.0135 0.1565 0.2101
Echinococcus multilocularis integrin beta 2 0.0458 0.7201 1
Schistosoma mansoni integrin alpha 0.0302 0.4473 0.8046
Loa Loa (eye worm) hypothetical protein 0.007 0.0432 0.0368
Brugia malayi Integrin alpha cytoplasmic region family protein 0.0228 0.3189 0.2563
Loa Loa (eye worm) kelch domain-containing protein family protein 0.0094 0.0842 0.0781
Echinococcus multilocularis integrin alpha 3 0.0231 0.3243 0.4452
Echinococcus granulosus integrin alpha 3 0.0231 0.3243 0.4452
Echinococcus multilocularis integrin alpha ps 0.0065 0.0334 0.0376
Loa Loa (eye worm) hypothetical protein 0.0237 0.3341 0.3296
Loa Loa (eye worm) hypothetical protein 0.0167 0.211 0.2057
Schistosoma mansoni integrin alpha-ps 0.007 0.0432 0.0777
Echinococcus granulosus integrin beta 2 0.0458 0.7201 1
Echinococcus granulosus integrin alpha ps 0.0135 0.1565 0.2101
Schistosoma mansoni integrin beta subunit 0.0364 0.556 1
Echinococcus multilocularis integrin alpha ps 0.0135 0.1565 0.2101
Loa Loa (eye worm) hypothetical protein 0.0228 0.3189 0.3144
Loa Loa (eye worm) hypothetical protein 0.0065 0.0334 0.027

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Inhibitory activity of compound against human recombinant DNA topoisomerase I mediated DNA cleavage; No data ChEMBL. 11020283
GI50 (functional) = 16.8 uM Antiproliferative activity was determined for 50% growth inhibition against human Prostate DU-145 cell line ChEMBL. 11020283
GI50 (functional) = 16.8 uM Antiproliferative activity was determined for 50% growth inhibition against human Prostate DU-145 cell line ChEMBL. 11020283
GI50 (functional) = 24 uM Antiproliferative activity was determined for 50% growth inhibition against human renal SN12C cell line ChEMBL. 11020283
GI50 (functional) = 24 uM Antiproliferative activity was determined for 50% growth inhibition against human renal SN12C cell line ChEMBL. 11020283
GI50 (functional) = 40.4 uM Antiproliferative activity was determined for 50% growth inhibition against human lung HOP-62 cell line ChEMBL. 11020283
GI50 (functional) = 40.4 uM Antiproliferative activity was determined for 50% growth inhibition against human lung HOP-62 cell line ChEMBL. 11020283
GI50 (functional) = 40.7 uM Antiproliferative activity was determined for 50% growth inhibition against human CNS SF-539 cell line ChEMBL. 11020283
GI50 (functional) = 40.7 uM Antiproliferative activity was determined for 50% growth inhibition against human CNS SF-539 cell line ChEMBL. 11020283
GI50 (functional) = 68.6 uM Antiproliferative activity was determined for 50% growth inhibition against human melanoma UACC-62 cell line ChEMBL. 11020283
GI50 (functional) = 68.6 uM Antiproliferative activity was determined for 50% growth inhibition against human melanoma UACC-62 cell line ChEMBL. 11020283
GI50 (functional) = 72.6 uM Antiproliferative activity was determined for 50% growth inhibition against human colon HCT-116 cell line ChEMBL. 11020283
GI50 (functional) = 72.6 uM Antiproliferative activity was determined for 50% growth inhibition against human colon HCT-116 cell line ChEMBL. 11020283
GI50 (functional) = 80.5 uM Antiproliferative activity was determined for 50% growth inhibition against human breast MDA-MB-435 cell line ChEMBL. 11020283
GI50 (functional) = 80.5 uM Antiproliferative activity was determined for 50% growth inhibition against human breast MDA-MB-435 cell line ChEMBL. 11020283
GI50 (functional) > 100 uM Antiproliferative activity was determined for 50% growth inhibition against human ovarian OVCAR-3 cell line ChEMBL. 11020283
GI50 (functional) > 100 uM Antiproliferative activity was determined for 50% growth inhibition against human ovarian OVCAR-3 cell line ChEMBL. 11020283
MGM (functional) = 47.9 Mean graph midpoint for growth inhibition of all human cancer cell lines ChEMBL. 11020283
ND (binding) 0 Inhibitory activity of compound against human recombinant DNA topoisomerase I mediated DNA cleavage; No data ChEMBL. 11020283

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

1 literature reference was collected for this gene.

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