Detailed information for compound 271114

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 552.073 | Formula: C26H22Cl2N2Sn++
  • H donors: 0 H acceptors: 0 LogP: 8.63 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 2
  • SMILES: Cl[Sn]1(Cl)(Cc2ccccc2)(Cc2ccccc2)[n+]2cccc3c2c2[n+]1cccc2cc3
  • InChi: 1S/C12H8N2.2C7H7.2ClH.Sn/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*1-7-5-3-2-4-6-7;;;/h1-8H;2*2-6H,1H2;2*1H;/q;;;;;+4/p-2
  • InChiKey: GNTISDFHBSZHPD-UHFFFAOYSA-L  

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
Trichomonas vaginalis conserved hypothetical protein 0.0011 1 1
Echinococcus multilocularis replication factor c subunit 1 0.0011 1 1
Brugia malayi brahma associated protein 60 kDa 0.0006 0.4337 0.4337
Echinococcus multilocularis nibrin 0.0011 1 1
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0006 0.4337 0.4337
Loa Loa (eye worm) hypothetical protein 0.0011 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0011 1 1
Entamoeba histolytica Activator 1 140 kDa subunit, putative 0.0011 1 0.5
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.0011 1 1
Echinococcus multilocularis SWI:SNF matrix associated 0.0006 0.4337 0.4337
Brugia malayi ATP dependent DNA ligase C terminal region family protein 0.0011 1 1
Echinococcus granulosus nibrin 0.0011 1 1
Echinococcus multilocularis SWI:SNF matrix associated 0.0006 0.4337 0.4337
Schistosoma mansoni hypothetical protein 0.0006 0.4337 0.4337
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.0006 0.4337 0.4337
Schistosoma mansoni chromosome transmission fidelity factor 0.0011 1 1
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.0011 1 1
Echinococcus granulosus Upstream activation factor subunit UAF30 0.0006 0.4337 0.4337
Trypanosoma cruzi FHA domain containing protein, putative 0.0011 1 1
Echinococcus granulosus SWI:SNF matrix associated 0.0006 0.4337 0.4337
Trypanosoma cruzi hypothetical protein, conserved 0.0011 1 1
Chlamydia trachomatis DNA ligase 0.0011 1 1
Schistosoma mansoni brg-1 associated factor 0.0006 0.4337 0.4337
Entamoeba histolytica hypothetical protein 0.0011 1 0.5
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.0006 0.4337 0.4337
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0006 0.4337 0.4337
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0006 0.4337 0.4337
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.0011 1 1
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.0011 1 1
Schistosoma mansoni topbp1 0.0011 1 1
Echinococcus granulosus replication factor c subunit 1 0.0011 1 1
Loa Loa (eye worm) hypothetical protein 0.0011 1 1
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.0006 0.4337 0.4337
Giardia lamblia Replication factor C, subunit 1 0.0011 1 0.5
Mycobacterium leprae PROBABLE DNA LIGASE [NAD DEPENDENT] LIGA (POLYDEOXYRIBONUCLEOTIDE SYNTHASE [NAD+]) 0.0011 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0011 1 1
Treponema pallidum DNA ligase (lig) 0.0011 1 0.5
Loa Loa (eye worm) brahma associated protein 0.0006 0.4337 0.4337
Leishmania major hypothetical protein, conserved 0.0002 0 0.5
Echinococcus multilocularis SWI:SNF matrix associated 0.0006 0.4337 0.4337
Mycobacterium ulcerans NAD-dependent DNA ligase LigA 0.0011 1 0.5
Onchocerca volvulus 0.0011 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0011 1 1
Loa Loa (eye worm) hypothetical protein 0.0011 1 1
Brugia malayi SWIB/MDM2 domain containing protein 0.0006 0.4337 0.4337
Brugia malayi DKFZp564C0469 protein 0.0011 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0011 1 1
Trichomonas vaginalis replication factor C large subunit, putative 0.0011 1 1
Toxoplasma gondii ATPase, AAA family protein 0.0011 1 1
Loa Loa (eye worm) hypothetical protein 0.0011 1 1
Leishmania major hypothetical protein, conserved 0.0002 0 0.5
Brugia malayi brahma associated protein 60 kDa 0.0006 0.4337 0.4337
Trypanosoma brucei BRCA1 C Terminus (BRCT) domain containing protein, putative 0.0011 1 1
Loa Loa (eye worm) hypothetical protein 0.0011 1 1
Loa Loa (eye worm) hypothetical protein 0.0011 1 1
Brugia malayi topoisomerase 0.0011 1 1
Leishmania major hypothetical protein, conserved 0.0002 0 0.5
Brugia malayi Pax transcription activation domain interacting protein 0.0011 1 1
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.0011 1 1
Wolbachia endosymbiont of Brugia malayi NAD-dependent DNA ligase, Lig 0.0011 1 0.5
Plasmodium falciparum replication factor C subunit 1, putative 0.0011 1 1
Leishmania major hypothetical protein, conserved 0.0002 0 0.5
Schistosoma mansoni hypothetical protein 0.0006 0.4337 0.4337
Trichomonas vaginalis conserved hypothetical protein 0.0011 1 1
Schistosoma mansoni DNA ligase IV 0.0011 1 1
Onchocerca volvulus 0.0006 0.4337 0.4337
Leishmania major hypothetical protein, conserved 0.0002 0 0.5
Plasmodium vivax replication factor C subunit 1, putative 0.0011 1 1
Trypanosoma cruzi BRCA1 C Terminus (BRCT) domain containing protein, putative 0.0011 1 1
Brugia malayi hypothetical protein 0.0011 1 1
Schistosoma mansoni topbp1 0.0011 1 1
Schistosoma mansoni hypothetical protein 0.0006 0.4337 0.4337

Activities

Activity type Activity value Assay description Source Reference
-Log ID50 (functional) = -0.99 In vitro antitumor activity against WiDr human cancer cell line. ChEMBL. 11738573
-Log ID50 (functional) = -0.2 In vitro antitumor activity against MCF-7 human cancer cell line. ChEMBL. 11738573
ID50 (functional) = 0.9 uM In vitro antitumor activity of the compound against IGROV human cancer cell line ChEMBL. 11738573
ID50 (functional) = 1.6 uM In vitro antitumor activity of the compound against MCF-7 human cancer cell line ChEMBL. 11738573
ID50 (functional) = 2 uM In vitro antitumor activity of the compound against A498 human cancer cell line ChEMBL. 11738573
ID50 (functional) = 4.5 uM In vitro antitumor activity of the compound against MEL 19 human cancer cell line ChEMBL. 11738573
ID50 (functional) = 7.2 uM In vitro antitumor activity of the compound against H226 human cancer cell line ChEMBL. 11738573
ID50 (functional) = 10 uM In vitro antitumor activity of the compound against WIDR human cancer cell line ChEMBL. 11738573
LD50 (ADMET) = 630 mg kg-1 Lethal dose of the compound was determined in swiss albino mice by peroral route ChEMBL. 11738573

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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