Detailed information for compound 1763295

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 379.502 | Formula: C21H29N7
  • H donors: 2 H acceptors: 3 LogP: 3.48 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(CCNc1ccc(cn1)c1cnc2n1nc(cc2)NC1CCN(C1)C)C
  • InChi: 1S/C21H29N7/c1-15(2)8-10-22-19-5-4-16(12-23-19)18-13-24-21-7-6-20(26-28(18)21)25-17-9-11-27(3)14-17/h4-7,12-13,15,17H,8-11,14H2,1-3H3,(H,22,23)(H,25,26)
  • InChiKey: RUDLWCBRULBWIA-UHFFFAOYSA-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
Brugia malayi Cyclin, N-terminal domain containing protein 0.0135 0.0691 0.0646
Toxoplasma gondii aurora kinase 0.0355 0.2498 1
Echinococcus multilocularis beta adrenergic receptor kinase 0.0492 0.3626 1
Trypanosoma cruzi cdc2-related kinase 1 0.0231 0.1478 0.4356
Entamoeba histolytica protein kinase, putative 0.0355 0.2498 1
Trichomonas vaginalis cyclins, putative 0.0135 0.0691 0.2764
Schistosoma mansoni cyclins 0.0111 0.049 0.1237
Brugia malayi cell division control protein 2 homolog 0.0231 0.1478 0.1437
Trypanosoma cruzi aurora B kinase, putative 0.0355 0.2498 1
Echinococcus granulosus cyclin B 0.0135 0.0691 0.0639
Trichomonas vaginalis CMGC family protein kinase 0.0231 0.1478 0.5916
Plasmodium falciparum serine/threonine protein kinase, putative 0.0355 0.2498 1
Schistosoma mansoni cyclin B 0.0135 0.0691 0.1797
Trichomonas vaginalis CMGC family protein kinase 0.0231 0.1478 0.5916
Trichomonas vaginalis cyclin B, putative 0.0135 0.0691 0.2764
Trichomonas vaginalis cyclins, putative 0.0135 0.0691 0.2764
Echinococcus multilocularis cyclin dependent kinase 1 0.0231 0.1478 0.315
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0231 0.1478 0.4356
Echinococcus granulosus aurora kinase A 0.0355 0.2498 0.6404
Echinococcus multilocularis cyclin dependent kinase 0.0231 0.1478 0.315
Entamoeba histolytica cell division protein kinase 2, putative 0.0231 0.1478 0.4919
Trichomonas vaginalis cyclin B3, putative 0.0111 0.049 0.1962
Loa Loa (eye worm) hypothetical protein 0.0224 0.1424 0.1383
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0355 0.2498 0.6404
Trichomonas vaginalis AGC family protein kinase 0.0355 0.2498 1
Trypanosoma cruzi cdc2-related kinase 1 0.0231 0.1478 0.4356
Loa Loa (eye worm) AUR protein kinase 0.0355 0.2498 0.2462
Schistosoma mansoni cyclin B3 0.0111 0.049 0.1237
Echinococcus multilocularis cyclin dependent kinase 5 0.0231 0.1478 0.315
Loa Loa (eye worm) AUR protein kinase 0.0355 0.2498 0.2462
Echinococcus granulosus beta-adrenergic receptor kinase 0.0492 0.3626 1
Brugia malayi Cyclin, N-terminal domain containing protein 0.0111 0.049 0.0445
Loa Loa (eye worm) AGC/GRK/BARK protein kinase 0.0492 0.3626 0.3595
Echinococcus multilocularis G protein coupled receptor kinase 1 0.0442 0.3212 0.8679
Schistosoma mansoni serine/threonine protein kinase 0.0492 0.3626 1
Schistosoma mansoni serine/threonine protein kinase 0.0492 0.3626 1
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.0355 0.2498 1
Echinococcus granulosus G protein coupled receptor kinase 1 0.0442 0.3212 0.8679
Onchocerca volvulus 0.0135 0.0691 0.5
Entamoeba histolytica cyclin, putative 0.0135 0.0691 0.0998
Loa Loa (eye worm) cyclin domain-containing protein 0.1267 1 1
Brugia malayi Protein kinase domain containing protein 0.0231 0.1478 0.1437
Entamoeba histolytica protein kinase , putative 0.0355 0.2498 1
Loa Loa (eye worm) AUR protein kinase 0.0355 0.2498 0.2462
Echinococcus granulosus cyclin dependent kinase 0.0231 0.1478 0.315
Entamoeba histolytica protein kinase domain containing protein 0.0355 0.2498 1
Schistosoma mansoni serine/threonine protein kinase 0.0231 0.1478 0.3997
Trichomonas vaginalis CMGC family protein kinase 0.0231 0.1478 0.5916
Schistosoma mansoni serine/threonine protein kinase 0.0231 0.1478 0.3997
Trichomonas vaginalis cyclins, putative 0.0111 0.049 0.1962
Giardia lamblia Kinase, CMGC CDK 0.0231 0.1478 0.4919
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0231 0.1478 0.542
Trichomonas vaginalis cyclins, putative 0.0135 0.0691 0.2764
Trichomonas vaginalis cyclin B, putative 0.0135 0.0691 0.2764
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0231 0.1478 0.4356
Trypanosoma brucei cdc2-related kinase 3 0.0231 0.1478 0.4356
Leishmania major protein kinase, putative 0.0355 0.2498 1
Trichomonas vaginalis AGC family protein kinase 0.0355 0.2498 1
Trypanosoma brucei aurora B kinase 0.0355 0.2498 1
Brugia malayi serine/threonine kinase 12 0.0355 0.2498 0.2462
Brugia malayi serine/threonine-protein kinase 6 0.0355 0.2498 0.2462
Trichomonas vaginalis cyclin B, putative 0.0135 0.0691 0.2764
Trypanosoma cruzi cdc2-related kinase 3 0.0231 0.1478 0.4356
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0355 0.2498 1
Loa Loa (eye worm) cyclin domain-containing protein 0.0111 0.049 0.0445
Echinococcus granulosus cyclin dependent kinase 1 0.0231 0.1478 0.315
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.0355 0.2498 1
Trichomonas vaginalis AGC family protein kinase 0.0355 0.2498 1
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0231 0.1478 0.315
Plasmodium falciparum protein kinase 5 0.0231 0.1478 0.4919
Entamoeba histolytica protein kinase, putative 0.0355 0.2498 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0231 0.1478 0.1437
Schistosoma mansoni protein kinase 0.0355 0.2498 0.6849
Trichomonas vaginalis cyclin B, putative 0.0135 0.0691 0.2764
Trichomonas vaginalis AGC family protein kinase 0.0355 0.2498 1
Brugia malayi Cyclin, N-terminal domain containing protein 0.0135 0.0691 0.0646
Loa Loa (eye worm) hypothetical protein 0.0135 0.0691 0.0646
Trichomonas vaginalis cyclin D, putative 0.0111 0.049 0.1962
Trypanosoma cruzi cdc2-related kinase 3 0.0231 0.1478 0.4356
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0231 0.1478 0.1437
Schistosoma mansoni serine/threonine protein kinase 0.0355 0.2498 0.6849
Giardia lamblia Kinase, CMGC CDK 0.0231 0.1478 0.4919
Loa Loa (eye worm) hypothetical protein 0.0135 0.0691 0.0646
Trichomonas vaginalis conserved hypothetical protein 0.0111 0.049 0.1962
Echinococcus multilocularis cyclin dependent kinase 1 0.0231 0.1478 0.315
Trichomonas vaginalis cyclin B, putative 0.0111 0.049 0.1962
Trichomonas vaginalis cyclins, putative 0.0135 0.0691 0.2764
Entamoeba histolytica cell division protein kinase 2, putative 0.0231 0.1478 0.4919
Echinococcus granulosus cyclin dependent kinase 5 0.0231 0.1478 0.315
Giardia lamblia G2/mitotic-specific cyclin B 0.0135 0.0691 0.0998
Giardia lamblia Aurora kinase 0.0355 0.2498 1
Echinococcus multilocularis cyclin B 0.0135 0.0691 0.0639
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.0355 0.2498 1
Trichomonas vaginalis cyclin A, putative 0.0135 0.0691 0.2764
Echinococcus multilocularis aurora kinase A 0.0355 0.2498 0.6404
Trichomonas vaginalis cyclin D, putative 0.0111 0.049 0.1962
Trypanosoma brucei cdc2-related kinase 1 0.0231 0.1478 0.4356
Brugia malayi serine/threonine protein kinase 6 0.0355 0.2498 0.2462
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0355 0.2498 0.6404
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0231 0.1478 0.1437

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 30 % Antimalarial activity against Plasmodium berghei infected in mouse assessed as reduction in parasitaemia at 50 mg/kg, po qd for 4 days relative to control ChEMBL. 23570789
EC50 (functional) = 0.17 uM Antiplasmodial activity against Plasmodium falciparum treated 24 hrs post-invasion measured after 48 hrs by hydroethidine-staining based FACS analysis ChEMBL. 23570789
Inhibition (binding) Inhibition of human RSK1 at 1 uM ChEMBL. 23570789
Inhibition (binding) Inhibition of human PKD1 at 1 uM ChEMBL. 23570789
Stabilty (ADMET) = 74 % Metabolic stability in mouse liver microsomes after 30 mins ChEMBL. 23570789

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 23570789

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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