Detailed information for compound 77092

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 406.456 | Formula: C18H22N4O5S
  • H donors: 3 H acceptors: 3 LogP: -0.77 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCSCC1=C(N)C(=O)C2=C(C1=O)N1C[C@H]3[C@@H]([C@@]1([C@@H]2COC(=O)N)OC)N3
  • InChi: 1S/C18H22N4O5S/c1-3-4-28-7-8-12(19)15(24)11-9(6-27-17(20)25)18(26-2)16-10(21-16)5-22(18)13(11)14(8)23/h3,9-10,16,21H,1,4-7,19H2,2H3,(H2,20,25)/t9-,10+,16+,18-/m1/s1
  • InChiKey: KUAIRJSVDQQGRH-QJIICXBUSA-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
Trypanosoma brucei aurora B kinase 0.0116 0.0332 0.0332
Brugia malayi serine/threonine-protein kinase 6 0.0116 0.0332 0.0332
Brugia malayi cell division control protein 2 homolog 0.0197 0.4272 0.4272
Plasmodium falciparum thioredoxin reductase 0.0315 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0197 0.4272 1
Trypanosoma cruzi cdc2-related kinase 3 0.0197 0.4272 0.4272
Loa Loa (eye worm) hypothetical protein 0.0194 0.4103 0.3901
Echinococcus granulosus thioredoxin glutathione reductase 0.0315 1 1
Trichomonas vaginalis AGC family protein kinase 0.0116 0.0332 0.0776
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0197 0.4272 0.4075
Giardia lamblia Aurora kinase 0.0116 0.0332 0.0776
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0197 0.4272 0.4075
Echinococcus multilocularis thioredoxin glutathione reductase 0.0315 1 1
Echinococcus multilocularis aurora kinase A 0.0116 0.0332 0.0332
Plasmodium vivax protein kinase Crk2 0.0197 0.4272 0.4272
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0116 0.0332 0.0332
Trichomonas vaginalis CMGC family protein kinase 0.0197 0.4272 1
Plasmodium falciparum glutathione reductase 0.0315 1 1
Treponema pallidum NADH oxidase 0.0109 0 0.5
Trypanosoma cruzi cdc2-related kinase 1 0.0197 0.4272 0.4272
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0197 0.4272 0.4272
Trichomonas vaginalis AGC family protein kinase 0.0116 0.0332 0.0776
Schistosoma mansoni serine/threonine protein kinase 0.0116 0.0332 0.0332
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0116 0.0332 0.0332
Trypanosoma brucei trypanothione reductase 0.0315 1 1
Leishmania major protein kinase, putative 0.0116 0.0332 0.0332
Plasmodium falciparum serine/threonine protein kinase, putative 0.0116 0.0332 0.0332
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0109 0 0.5
Echinococcus granulosus cyclin dependent kinase 0.0197 0.4272 0.4272
Trypanosoma cruzi cdc2-related kinase 1 0.0197 0.4272 0.4272
Echinococcus granulosus cyclin dependent kinase 1 0.0197 0.4272 0.4272
Brugia malayi Thioredoxin reductase 0.0315 1 1
Schistosoma mansoni protein kinase 0.0116 0.0332 0.0332
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0109 0 0.5
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0109 0 0.5
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0109 0 0.5
Loa Loa (eye worm) glutathione reductase 0.0315 1 1
Trypanosoma brucei cdc2-related kinase 1 0.0197 0.4272 0.4272
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0109 0 0.5
Giardia lamblia Kinase, CMGC CDK 0.0197 0.4272 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0109 0 0.5
Entamoeba histolytica cell division protein kinase 2, putative 0.0197 0.4272 1
Trichomonas vaginalis CMGC family protein kinase 0.0197 0.4272 1
Echinococcus multilocularis cyclin dependent kinase 1 0.0197 0.4272 0.4272
Plasmodium vivax glutathione reductase, putative 0.0315 1 1
Echinococcus granulosus aurora kinase A 0.0116 0.0332 0.0332
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0109 0 0.5
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0197 0.4272 0.4272
Trypanosoma cruzi trypanothione reductase, putative 0.0315 1 1
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0116 0.0332 0.0332
Entamoeba histolytica cell division protein kinase 2, putative 0.0197 0.4272 1
Echinococcus multilocularis cyclin dependent kinase 5 0.0197 0.4272 0.4272
Echinococcus multilocularis cyclin dependent kinase 0.0197 0.4272 0.4272
Brugia malayi serine/threonine protein kinase 6 0.0116 0.0332 0.0332
Schistosoma mansoni serine/threonine protein kinase 0.0197 0.4272 0.4272
Trichomonas vaginalis AGC family protein kinase 0.0116 0.0332 0.0776
Trichomonas vaginalis AGC family protein kinase 0.0116 0.0332 0.0776
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0315 1 1
Trypanosoma brucei cdc2-related kinase 3 0.0197 0.4272 0.4272
Echinococcus granulosus cyclin dependent kinase 5 0.0197 0.4272 0.4272
Echinococcus multilocularis cyclin dependent kinase 1 0.0197 0.4272 0.4272
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0197 0.4272 0.4075
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0197 0.4272 0.4272
Loa Loa (eye worm) thioredoxin reductase 0.0315 1 1
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0197 0.4272 0.4272
Trypanosoma cruzi cdc2-related kinase 3 0.0197 0.4272 0.4272
Brugia malayi Protein kinase domain containing protein 0.0197 0.4272 0.4272
Brugia malayi serine/threonine kinase 12 0.0116 0.0332 0.0332
Toxoplasma gondii aurora kinase 0.0116 0.0332 0.0332
Giardia lamblia Kinase, CMGC CDK 0.0197 0.4272 1
Plasmodium falciparum protein kinase 5 0.0197 0.4272 0.4272
Schistosoma mansoni serine/threonine protein kinase 0.0197 0.4272 0.4272
Plasmodium vivax thioredoxin reductase, putative 0.0315 1 1
Leishmania major trypanothione reductase 0.0315 1 1
Trypanosoma cruzi aurora B kinase, putative 0.0116 0.0332 0.0332
Toxoplasma gondii thioredoxin reductase 0.0315 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 2.3 uM In vitro anticellular activity tested against HeLa S3 cells ChEMBL. 8021918
IC50 (functional) = 2.3 uM In vitro anticellular activity tested against HeLa S3 cells ChEMBL. 8021918
ILS (functional) = 33 % In vivo antitumor activity against lymphatic leukemia P388 cells resistant to mitomycin C (MMC) was measured as maximal increase in life span of the treated mice at optimal dose of 6.0 mg/kg ChEMBL. 8021918
ILS (functional) = 33 % In vivo antitumor activity against lymphatic leukemia P388 cells resistant to mitomycin C (MMC) was measured as maximal increase in life span of the treated mice at optimal dose of 6.0 mg/kg ChEMBL. 8021918
OD (functional) = 14 mg kg-1 Optimal dose towards sarcoma 180 cells, inoculated subcutaneously to the axillary region of ddY mice ChEMBL. 8021918
OD (functional) = 14 mg kg-1 Optimal dose towards sarcoma 180 cells, inoculated subcutaneously to the axillary region of ddY mice ChEMBL. 8021918
T/C (functional) = 0.77 min Tumor volume of sarcoma 180 cells which were inoculated intravenously to the axillary region of ddY mice, after treatment ChEMBL. 8021918
T/C (functional) = 0.77 min Tumor volume of sarcoma 180 cells which were inoculated intravenously to the axillary region of ddY mice, after treatment ChEMBL. 8021918

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 8021918

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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