Detailed information for compound 114584

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 415.443 | Formula: C16H22ClCuN5S++
  • H donors: 0 H acceptors: 1 LogP: 3.57 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1=[N+]2N=C(S[Cu+]2[n+]2c1c(C)ncc2)N1CC2CCC(C1)CC2.[Cl-]
  • InChi: 1S/C16H23N5S.ClH.Cu/c1-11-15(18-8-7-17-11)12(2)19-20-16(22)21-9-13-3-4-14(10-21)6-5-13;;/h7-8,13-14H,3-6,9-10H2,1-2H3,(H,20,22);1H;/q;;+4/p-2/b19-12+;;
  • InChiKey: BMQSGTYSCLXWPY-SWFGUFHISA-L  


Substructure search Similarity search

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
Schistosoma mansoni neuropeptide receptor 0.072 0.4472 0.5
Echinococcus multilocularis G protein coupled receptor 139 0.072 0.4472 0.5
Mycobacterium ulcerans carbon monoxyde dehydrogenase large chain CoxL 0.0386 0.1304 0.2238
Echinococcus granulosus neuropeptide receptor 0.072 0.4472 0.5
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxM_2 0.044 0.1813 0.3111
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (medium chain) 0.044 0.1813 0.5229
Echinococcus multilocularis neuropeptide receptor 0.072 0.4472 0.5
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (large chain) 0.0614 0.3468 1
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxL_2 0.0614 0.3468 0.5951
Trichomonas vaginalis xanthine dehydrogenase, putative 0.1303 1 0.5
Mycobacterium ulcerans carbon monoxyde dehydrogenase large chain CoxL 0.0614 0.3468 0.5951
Mycobacterium ulcerans carbon monoxide dehydrogenase 0.0863 0.5827 1
Mycobacterium ulcerans carbon monoxyde dehydrogenase medium chain CoxM 0.044 0.1813 0.3111
Trichomonas vaginalis aldehyde oxidase, putative 0.1303 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 9.81 % Percentage of cells in G2-M cell cycle phase of lymphoma cells after 48 hr treatment ChEMBL. 11405653
Activity (functional) = 17.02 % Percentage of cells in G2-M cell cycle phase of lymphoma cells after 24 hr treatment ChEMBL. 11405653
Activity (functional) = 22.82 % Percentage of cells in S cell cycle phase of lymphoma cells after 24 hr treatment ChEMBL. 11405653
Activity (functional) = 29.82 % Percentage of cells in S cell cycle phase of lymphoma cells after 48 hr treatment ChEMBL. 11405653
Activity (functional) = 49.33 % Percentage of cells in G1 cell cycle phase of lymphoma cells after 48 hr treatment ChEMBL. 11405653
Activity (functional) = 51.94 % Percentage of cells in G1 cell cycle phase of lymphoma cells after 24 hr treatment ChEMBL. 11405653
IC50 (functional) < 0.1 nM Inhibition of cell proliferation of human colon CXF280 tumor xenograft in colony forming assay ChEMBL. 11405653
IC50 (functional) < 0.1 nM Inhibition of cell proliferation of human colon CXF1103 tumor xenograft in colony forming assay ChEMBL. 11405653
IC50 (functional) < 0.1 nM Inhibition of cell proliferation of human lung large cell LXFL529 tumor xenograft in colony forming assay ChEMBL. 11405653
IC50 (functional) < 0.1 nM Inhibition of cell proliferation of human pancreas PAXF736 tumor xenograft in colony forming assay ChEMBL. 11405653
IC50 (functional) = 0.21 nM Inhibition of cell proliferation of human breast MCF7X tumor xenograft in colony forming assay ChEMBL. 11405653
IC50 (functional) = 0.22 nM Inhibition of cell proliferation of human lung small cell LXFS538 tumor xenograft in colony forming assay ChEMBL. 11405653
IC50 (functional) = 0.28 nM Inhibition of cell proliferation of human colon CXF158 tumor xenograft in colony forming assay ChEMBL. 11405653
IC50 (functional) = 0.56 nM Inhibition of cell proliferation of human pancreas PAXF546 tumor xenograft in colony forming assay ChEMBL. 11405653
IC50 (functional) = 0.85 nM Inhibition of cell proliferation of human colon HT-29X tumor xenograft in colony forming assay ChEMBL. 11405653
IC50 (functional) = 3 nM Inhibition of cell proliferation of human melanoma MEXF989 tumor xenograft in colony forming assay ChEMBL. 11405653
IC50 (functional) = 5 nM Inhibition of cell proliferation of human breast MXI tumor xenograft in colony forming assay ChEMBL. 11405653
IC50 (functional) = 16 nM Inhibition of cell proliferation of human ovary OVXF1023 tumor xenograft in colony forming assay ChEMBL. 11405653
IC50 (functional) = 16 nM Inhibition of cell proliferation of human renal RXF423 tumor xenograft in colony forming assay ChEMBL. 11405653
IC50 (functional) = 25 nM Inhibition of cell proliferation of human ovary OVXF1353 tumor xenograft in colony forming assay ChEMBL. 11405653
IC50 (functional) = 36 nM Inhibition of cell proliferation of human melanoma MEXF276L tumor xenograft in colony forming assay ChEMBL. 11405653
IC50 (functional) = 0.006 uM Cytotoxic activity against human acute lymphoblastic leukemia (CCRF-CEM) cell line ChEMBL. 11405653
IC50 (functional) = 0.006 uM Inhibition of cell proliferation in Burkitt's lymphoma cells ChEMBL. 11405653
IC50 (functional) = 0.028 uM Cytotoxic activity against colon adenocarcinoma (HT-29) cell line ChEMBL. 11405653
IC50 (functional) = 0.18 uM Inhibition of [14C]-cytidine incorporation into DNA in Burkitt''s lymphoma cells ChEMBL. 11405653
IC50 ratio (functional) = 30 Ratio of IC50 values was calculated by IC50 cytidine incorporation/IC50 cell proliferation ChEMBL. 11405653
Mean IC50 (functional) = 0.37 Mean IC50 value of the compound ChEMBL. 11405653

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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