Detailed information for compound 401665

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1158.6 | Formula: C58H60ClN9O15
  • H donors: 15 H acceptors: 13 LogP: 0.97 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 4
  • SMILES: CNC(=O)[C@@H]1NC(=O)C2NC(=O)C(c3cc(c4c1cc(O)c(c4O)CNC1C4CC5CC1CC(C4)C5)c(O)cc3)NC(=O)C1NC(=O)C(CC(=O)N)NC(=O)C(N)C(O)c3ccc(Oc4cc1cc(Oc1ccc(C2O)cc1)c4O)c(Cl)c3
  • InChi: 1S/C58H60ClN9O15/c1-62-55(78)47-32-19-37(70)33(21-63-44-27-11-22-10-23(13-27)14-28(44)12-22)51(74)42(32)31-15-25(4-8-36(31)69)45-56(79)68-48(58(81)67-47)50(73)24-2-6-30(7-3-24)82-39-17-29-18-40(52(39)75)83-38-9-5-26(16-34(38)59)49(72)43(61)54(77)64-35(20-41(60)71)53(76)65-46(29)57(80)66-45/h2-9,15-19,22-23,27-28,35,43-50,63,69-70,72-75H,10-14,20-21,61H2,1H3,(H2,60,71)(H,62,78)(H,64,77)(H,65,76)(H,66,80)(H,67,81)(H,68,79)/t22?,23?,27?,28?,35?,43?,44?,45?,46?,47-,48?,49?,50?/m1/s1
  • InChiKey: MRVDIJUWENUPIQ-RDMHOXNDSA-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
Brugia malayi Protein kinase domain containing protein 0.0071 0.0073 0.0013
Loa Loa (eye worm) hypothetical protein 0.0095 0.0991 0.2121
Echinococcus multilocularis cyclin dependent kinase 1 0.0096 0.1031 0.2213
Plasmodium falciparum protein kinase 5 0.0096 0.1031 1
Schistosoma mansoni serine/threonine protein kinase 0.0096 0.1031 0.2213
Trichomonas vaginalis cyclins, putative 0.0114 0.1751 1
Trypanosoma cruzi cyclin 6, putative 0.0114 0.1751 1
Loa Loa (eye worm) TK/ROR protein kinase 0.0071 0.0073 0.0013
Trichomonas vaginalis cyclins, putative 0.0114 0.1751 1
Trichomonas vaginalis CMGC family protein kinase 0.0096 0.1031 0.5889
Echinococcus multilocularis cyclin dependent kinase 5 0.0096 0.1031 0.2213
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0096 0.1031 0.2213
Echinococcus granulosus cyclin dependent kinase 0.0096 0.1031 0.2213
Onchocerca volvulus 0.0071 0.0073 0.0034
Trichomonas vaginalis cyclin B, putative 0.0114 0.1751 1
Trypanosoma brucei mitotic cyclin 6 0.0114 0.1751 1
Entamoeba histolytica cyclin, putative 0.0114 0.1751 1
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0096 0.1031 0.5709
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0096 0.1031 0.097
Trichomonas vaginalis CMGC family protein kinase 0.0096 0.1031 0.5889
Leishmania major cyclin 0.0114 0.1751 1
Schistosoma mansoni cyclin B 0.0114 0.1751 0.3867
Echinococcus multilocularis cyclin dependent kinase 1 0.0096 0.1031 0.2213
Trichomonas vaginalis cyclin B, putative 0.0114 0.1751 1
Echinococcus granulosus cyclin dependent kinase 1 0.0096 0.1031 0.2213
Echinococcus multilocularis cyclin dependent kinase 0.0096 0.1031 0.2213
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0096 0.1031 0.5709
Loa Loa (eye worm) hypothetical protein 0.0071 0.0073 0.0013
Echinococcus multilocularis tissue type plasminogen activator 0.0071 0.0073 0.0013
Trichomonas vaginalis cyclins, putative 0.0114 0.1751 1
Trichomonas vaginalis cyclin B, putative 0.0114 0.1751 1
Brugia malayi Cyclin, N-terminal domain containing protein 0.0114 0.1751 0.3867
Trypanosoma cruzi cyclin, putative 0.0114 0.1751 1
Brugia malayi Kringle domain containing protein 0.0071 0.0073 0.0013
Trypanosoma cruzi cdc2-related kinase 3 0.0096 0.1031 0.5709
Brugia malayi Cyclin, N-terminal domain containing protein 0.0114 0.1751 0.3867
Loa Loa (eye worm) cyclin domain-containing protein 0.0182 0.4421 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0096 0.1031 0.2213
Trypanosoma cruzi cyclin, putative 0.0114 0.1751 1
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0096 0.1031 0.2213
Schistosoma mansoni serine/threonine protein kinase 0.0096 0.1031 0.2213
Trypanosoma cruzi CYC2-like cyclin, putative 0.0114 0.1751 1
Trypanosoma cruzi cdc2-related kinase 1 0.0096 0.1031 0.5709
Giardia lamblia G2/mitotic-specific cyclin B 0.0114 0.1751 1
Trypanosoma cruzi cdc2-related kinase 3 0.0096 0.1031 0.5709
Brugia malayi Protein kinase domain containing protein 0.0096 0.1031 0.2213
Echinococcus granulosus cyclin B 0.0114 0.1751 0.3867
Schistosoma mansoni hypothetical protein 0.0071 0.0073 0.0013
Toxoplasma gondii kringle domain-containing protein 0.0071 0.0073 0.0006
Trypanosoma cruzi cdc2-related kinase 1 0.0096 0.1031 0.5709
Trichomonas vaginalis cyclins, putative 0.0114 0.1751 1
Onchocerca volvulus 0.0114 0.1751 1
Plasmodium vivax protein kinase Crk2 0.0096 0.1031 1
Trichomonas vaginalis CMGC family protein kinase 0.0096 0.1031 0.5889
Echinococcus multilocularis cyclin B 0.0114 0.1751 0.3867
Brugia malayi cell division control protein 2 homolog 0.0096 0.1031 0.2213
Brugia malayi Cyclin, N-terminal domain containing protein 0.0182 0.4421 1
Loa Loa (eye worm) hypothetical protein 0.0114 0.1751 0.3867
Echinococcus multilocularis G2:mitotic specific cyclin B3 0.0182 0.4421 1
Schistosoma mansoni cyclin B3 0.0182 0.4421 1
Echinococcus granulosus G2:mitotic specific cyclin B3 0.0182 0.4421 1
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.0114 0.1751 1
Trichomonas vaginalis cyclin B, putative 0.0114 0.1751 1
Toxoplasma gondii PAN domain-containing protein 0.0325 1 1
Echinococcus granulosus cyclin dependent kinase 5 0.0096 0.1031 0.2213
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0096 0.1031 0.2213
Loa Loa (eye worm) hypothetical protein 0.0114 0.1751 0.3867
Echinococcus granulosus tissue type plasminogen activator 0.0071 0.0073 0.0013
Trichomonas vaginalis cyclin A, putative 0.0114 0.1751 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 13 uM Effective concentration of compound required to protect human T-lymphocytic cells against the cytopathogenicity of HIV-1 ChEMBL. 12801238
EC50 (functional) = 14 uM Effective concentration of compound required to protect C3H/3T3 embryo murine fibroblasts against the MSV induced transformation ChEMBL. 12801238
EC50 (functional) = 14 uM Effective concentration of compound required to protect C3H/3T3 embryo murine fibroblasts against the MSV induced transformation ChEMBL. 12801238
EC50 (functional) = 20 uM Concentration required to protect human T-lymphocytic cells against the cytopathogenicity of HIV-2 ChEMBL. 12801238
IC50 (functional) > 250 uM Inhibitory concentration of compound against proliferation of murine lukemia cells L1210 was determined ChEMBL. 12801238
IC50 (functional) > 250 uM Inhibitory concentration of compound against proliferation of human T-lymphocytic cells MOLT-4/C8 was determined ChEMBL. 12801238
IC50 (functional) > 250 uM Inhibitory concentration against proliferation of human T-lymphocytic (CEM) cells ChEMBL. 12801238
IC50 (functional) > 250 uM Inhibitory concentration of compound against proliferation of murine lukemia cells L1210 was determined ChEMBL. 12801238
IC50 (functional) > 250 uM Inhibitory concentration of compound against proliferation of human T-lymphocytic cells MOLT-4/C8 was determined ChEMBL. 12801238
IC50 (functional) > 250 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.

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