Detailed information for compound 512251

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 489.179 | Formula: C29H49ClN4
  • H donors: 0 H acceptors: 1 LogP: 7.64 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc2c(c1)nccc2N(CCCCN(C(C)C)C(C)C)CCCCN(C(C)C)C(C)C
  • InChi: 1S/C29H49ClN4/c1-22(2)33(23(3)4)19-11-9-17-32(18-10-12-20-34(24(5)6)25(7)8)29-15-16-31-28-21-26(30)13-14-27(28)29/h13-16,21-25H,9-12,17-20H2,1-8H3
  • InChiKey: AYYHIPBSVUXPMM-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
Echinococcus granulosus protein kinase c iota type 0.00148884 0.0418488 0.0418488
Trichomonas vaginalis AGC family protein kinase 0.000872177 0 0.5
Echinococcus granulosus RNA directed DNA polymerase 0.004023 0.213825 0.213825
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.00409902 0.218984 0.218984
Trichomonas vaginalis AGC family protein kinase 0.000872177 0 0.5
Echinococcus multilocularis protein kinase c iota type 0.00148884 0.0418488 0.0418488
Schistosoma mansoni serine/threonine protein kinase 0.00556905 0.318745 0.318745
Schistosoma mansoni serine/threonine protein kinase 0.00154605 0.0457309 0.0457309
Echinococcus granulosus protein kinase C gamma type 0.00495238 0.276896 0.276896
Loa Loa (eye worm) hypothetical protein 0.00581114 0.335174 0.335174
Brugia malayi protein kinase C II. 0.00154605 0.0457309 0.175326
Trypanosoma brucei rac serine-threonine kinase, putative 0.000872177 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0042518 0.229352 0.229352
Toxoplasma gondii AGC kinase 0.000872177 0 0.5
Loa Loa (eye worm) hypothetical protein 0.00524566 0.296798 0.296798
Trichomonas vaginalis AGC family protein kinase 0.000872177 0 0.5
Schistosoma mansoni calcium-activated potassium channel 0.0100629 0.623715 0.623715
Loa Loa (eye worm) hypothetical protein 0.0156077 1 1
Echinococcus multilocularis small conductance calcium activated potassium 0.0156077 1 1
Schistosoma mansoni serine/threonine protein kinase 0.00556905 0.318745 0.318745
Schistosoma mansoni atypical protein kinase C 0.00148884 0.0418488 0.0418488
Trichomonas vaginalis AGC family protein kinase 0.000872177 0 0.5
Loa Loa (eye worm) hypothetical protein 0.00463966 0.255674 0.255674
Brugia malayi Protein kinase c protein 2 0.00471568 0.260833 1
Echinococcus multilocularis Protein kinase C, brain isozyme 0.00556905 0.318745 0.318745
Echinococcus multilocularis serine threonine protein kinase 0.00495238 0.276896 0.276896
Entamoeba histolytica protein kinase, putative 0.000872177 0 0.5
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.004023 0.213825 0.213825
Trichomonas vaginalis AGC family protein kinase 0.000872177 0 0.5
Echinococcus granulosus Protein kinase C brain isozyme 0.00556905 0.318745 0.318745
Trichomonas vaginalis AGC family protein kinase 0.000872177 0 0.5
Echinococcus multilocularis protein kinase c epsilon type 0.00154605 0.0457309 0.0457309
Entamoeba histolytica protein kinase, putative 0.000872177 0 0.5
Trichomonas vaginalis AGC family protein kinase 0.000872177 0 0.5
Schistosoma mansoni hypothetical protein 0.0156077 1 1
Trichomonas vaginalis AGC family protein kinase 0.000872177 0 0.5
Echinococcus granulosus protein kinase c epsilon type 0.00154605 0.0457309 0.0457309
Trichomonas vaginalis AGC family protein kinase 0.000872177 0 0.5
Loa Loa (eye worm) hypothetical protein 0.004023 0.213825 0.213825
Echinococcus multilocularis RNA directed DNA polymerase 0.004023 0.213825 0.213825
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.00154605 0.0457309 0.0457309
Entamoeba histolytica protein kinase, putative 0.000872177 0 0.5
Echinococcus granulosus small conductance calcium activated potassium 0.0156077 1 1
Trichomonas vaginalis AGC family protein kinase 0.000872177 0 0.5
Schistosoma mansoni calcium-activated potassium channel 0.0156077 1 1
Trichomonas vaginalis AGC family protein kinase 0.000872177 0 0.5
Entamoeba histolytica protein kinase, putative 0.000872177 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1314 nM Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum HB3 after 72 hrs by SYBR green 1 assay ChEMBL. 18345611
IC50 (functional) = 1314 nM Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum HB3 after 72 hrs by SYBR green 1 assay ChEMBL. 18345611
IC50 (functional) = 1512 nM Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum GCO3 after 72 hrs by SYBR green 1 assay ChEMBL. 18345611
IC50 (functional) = 1512 nM Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum GCO3 after 72 hrs by SYBR green 1 assay ChEMBL. 18345611
IC50 (functional) = 2225 nM Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum FCB after 72 hrs by SYBR green 1 assay ChEMBL. 18345611
IC50 (functional) = 2225 nM Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum FCB after 72 hrs by SYBR green 1 assay ChEMBL. 18345611
IC50 (functional) = 2550 nM Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum Dd2 after 72 hrs by SYBR green 1 assay ChEMBL. 18345611
IC50 (functional) = 2550 nM Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum Dd2 after 72 hrs by SYBR green 1 assay ChEMBL. 18345611
Ratio IC50 (functional) = 1.47 Selectivity index, ratio of IC50 for chloroquine-resistant Plasmodium falciparum FCB to IC50 for chloroquine-sensitive Plasmodium falciparum GCO3 by SYBR green 1 assay ChEMBL. 18345611
Ratio IC50 (functional) = 1.94 Selectivity index, ratio of IC50 for chloroquine-resistant Plasmodium falciparum Dd2 to IC50 for chloroquine-sensitive Plasmodium falciparum HB3 by SYBR green 1 assay ChEMBL. 18345611
Ratio IC50 (functional) = 1.47 Selectivity index, ratio of IC50 for chloroquine-resistant Plasmodium falciparum FCB to IC50 for chloroquine-sensitive Plasmodium falciparum GCO3 by SYBR green 1 assay ChEMBL. 18345611
Ratio IC50 (functional) = 1.94 Selectivity index, ratio of IC50 for chloroquine-resistant Plasmodium falciparum Dd2 to IC50 for chloroquine-sensitive Plasmodium falciparum HB3 by SYBR green 1 assay ChEMBL. 18345611

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 18345611

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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