Detailed information for compound 401432

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1480.44 | Formula: C77H84Cl2N8O18
  • H donors: 16 H acceptors: 15 LogP: 10.42 Rotable bonds: 20
    Rule of 5 violations (Lipinski): 4
  • SMILES: CCCCCCCCCCCCCCCCCCNCc1c(O)cc2c(c1O)c1cc(ccc1O)C1NC(=O)C3NC(=O)C4NC(=O)C(Cc5ccc(Oc6cc3cc(Oc3ccc(C(C(C(=O)N[C@H]2C(=O)O)NC1=O)O)cc3Cl)c6O)c(Cl)c5)NC(=O)C(N)c1cc(Oc2cc4cc(O)c2)c(O)cc1
  • InChi: 1S/C77H84Cl2N8O18/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-81-38-49-55(91)37-48-61(69(49)93)47-31-41(20-22-53(47)89)63-73(97)87-67(76(100)86-66(48)77(101)102)68(92)42-21-25-57(51(79)32-42)105-60-35-44-34-59(70(60)94)104-56-24-18-39(27-50(56)78)28-52-71(95)83-64(74(98)85-65(44)75(99)84-63)43-29-45(88)36-46(30-43)103-58-33-40(19-23-54(58)90)62(80)72(96)82-52/h18-25,27,29-37,52,62-68,81,88-94H,2-17,26,28,38,80H2,1H3,(H,82,96)(H,83,95)(H,84,99)(H,85,98)(H,86,100)(H,87,97)(H,101,102)/t52?,62?,63?,64?,65?,66-,67?,68?/m1/s1
  • InChiKey: LRCLYHPNFXIUCC-WBALHGOOSA-N  


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
Echinococcus multilocularis p2X purinoceptor 4 0.0235 1 1
Chlamydia trachomatis thymidylate kinase 0.0122 0.3964 0.5
Trypanosoma cruzi adenylate kinase, putative 0.0051 0.019 0.048
Echinococcus multilocularis p2X purinoceptor 4 0.0235 1 1
Trichomonas vaginalis thymidylate kinase, putative 0.0122 0.3964 1
Giardia lamblia CDC8 0.0122 0.3964 0.5
Trypanosoma cruzi thymidylate kinase, putative 0.0122 0.3964 1
Echinococcus granulosus thymidylate kinase 0.0122 0.3964 0.3145
Mycobacterium leprae probable thymidylate kinase Tmk (dTMP KINASE) (THYMIDYLIC ACID KINASE) (TMPK) 0.0122 0.3964 0.5
Echinococcus multilocularis thymidylate kinase 0.0122 0.3964 0.3145
Plasmodium falciparum thymidylate kinase 0.0122 0.3964 1
Schistosoma mansoni hypothetical protein 0.0122 0.3964 0.3145
Trypanosoma cruzi thymidylate kinase, putative 0.0122 0.3964 1
Plasmodium vivax thymidylate kinase, putative 0.0122 0.3964 1
Trypanosoma cruzi adenylate kinase, putative 0.007 0.1194 0.3013
Schistosoma mansoni P2X receptor subunit 0.0235 1 1
Schistosoma mansoni thymidylate kinase 0.0122 0.3964 0.3145
Treponema pallidum thymidylate kinase (tmk) 0.0122 0.3964 1
Toxoplasma gondii thymidylate kinase 0.0122 0.3964 1
Plasmodium vivax adenylate kinase 1, putative 0.0086 0.203 0.3018
Leishmania major adenylate kinase 2 0.0051 0.019 0.0417
Trypanosoma brucei adenylate kinase, putative 0.007 0.1194 0.2661
Echinococcus granulosus p2X purinoceptor 4 0.0235 1 1
Trypanosoma cruzi adenylate kinase, putative 0.007 0.1194 0.3013
Loa Loa (eye worm) thymidylate kinase 0.0122 0.3964 0.5
Toxoplasma gondii adenylate kinase 0.0086 0.203 0.3018
Brugia malayi thymidylate kinase 0.0122 0.3964 0.5
Schistosoma mansoni P2X receptor subunit 0.0116 0.3668 0.2809
Trypanosoma cruzi adenylate kinase 2 0.0051 0.019 0.048
Mycobacterium tuberculosis Thymidylate kinase Tmk (dTMP kinase) (thymidylic acid kinase) (TMPK) 0.0122 0.3964 0.5
Leishmania major adenylate kinase, putative 0.0133 0.456 1
Trichomonas vaginalis thymidylate kinase, putative 0.0122 0.3964 1
Schistosoma mansoni adenylate kinase 0.0187 0.747 0.7126
Wolbachia endosymbiont of Brugia malayi thymidylate kinase 0.0122 0.3964 0.5
Leishmania major thymidylate kinase-like protein 0.0122 0.3964 0.8692
Echinococcus granulosus p2X purinoceptor 4 0.0235 1 1
Trypanosoma brucei thymidylate kinase, putative 0.0122 0.3964 1
Echinococcus multilocularis p2X purinoceptor 4 0.0235 1 1
Schistosoma mansoni P2X receptor subunit 0.0235 1 1
Mycobacterium ulcerans thymidylate kinase 0.0122 0.3964 0.5
Schistosoma mansoni thymidylate kinase 0.0122 0.3964 0.3145
Plasmodium falciparum GTP:AMP phosphotransferase 0.0086 0.203 0.3018
Leishmania major adenylate kinase, putative 0.007 0.1194 0.2619
Onchocerca volvulus Putative thymidylate kinase 0.0122 0.3964 0.5
Trypanosoma brucei thymidylate kinase, putative 0.0122 0.3964 1
Schistosoma mansoni P2X receptor subunit 0.0116 0.3668 0.2809
Entamoeba histolytica Thymidylate kinase, putative 0.0122 0.3964 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 1.7 uM Effective concentration of compound required to protect C3H/3T3 embryo murine fibroblasts against the MSV induced transformation ChEMBL. 12801238
EC50 (functional) = 1.7 uM Effective concentration of compound required to protect C3H/3T3 embryo murine fibroblasts against the MSV induced transformation ChEMBL. 12801238
EC50 (functional) = 4.5 uM Effective concentration of compound required to protect human T-lymphocytic cells against the cytopathogenicity of HIV-1 ChEMBL. 12801238
EC50 (functional) = 7.8 uM Concentration required to protect human T-lymphocytic cells against the cytopathogenicity of HIV-2 ChEMBL. 12801238
IC50 (functional) = 22 uM Inhibitory concentration against proliferation of human T-lymphocytic (CEM) cells ChEMBL. 12801238
IC50 (functional) = 22 uM Inhibitory concentration against proliferation of human T-lymphocytic (CEM) cells ChEMBL. 12801238
MIC (functional) = 100 uM Minimal inhibitory concentration required to cause a microscopic detectable alteration of C3H/3T3 embryo murine fibroblast cell morphology ChEMBL. 12801238
MIC (functional) = 100 uM Minimal inhibitory concentration required to cause a microscopic detectable alteration of C3H/3T3 embryo murine fibroblast cell morphology ChEMBL. 12801238

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 12801238

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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