TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 482.402 | Formula: C26H25Cl2N3O2
H donors: 3 H acceptors: 2 LogP: 6.17 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc(cc1)c1cc(cc(c1O)CNC(C)(C)C)Nc1cc[n+](c2c1ccc(c2)Cl)[O-]
InChi: 1S/C26H25Cl2N3O2/c1-26(2,3)29-15-17-12-20(14-22(25(17)32)16-4-6-18(27)7-5-16)30-23-10-11-31(33)24-13-19(28)8-9-21(23)24/h4-14,29-30,32H,15H2,1-3H3
InChiKey: AAHZFOQJISMHSA-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Toxoplasma gondii	polyprenyl synthetase superfamily protein	0.0363166	1	0.5
Giardia lamblia	Farnesyl diphosphate synthase	0.0363166	1	0.5
Trypanosoma cruzi	farnesyl pyrophosphate synthase, putative	0.0363166	1	1
Trypanosoma cruzi	farnesyl pyrophosphate synthase	0.0363166	1	1
Trichomonas vaginalis	geranylgeranyl pyrophosphate synthase, putative	0.0363166	1	0.5
Mycobacterium ulcerans	geranylgeranyl pyrophosphate synthase	0.0363166	1	0.5
Echinococcus multilocularis	farnesyl pyrophosphate synthase	0.0363166	1	1
Schistosoma mansoni	farnesyl pyrophosphate synthase	0.0363166	1	1
Plasmodium vivax	geranylgeranyl pyrophosphate synthase	0.0363166	1	0.5
Loa Loa (eye worm)	polyprenyl synthetase	0.0363166	1	1
Plasmodium falciparum	geranylgeranyl pyrophosphate synthase, putative	0.0363166	1	0.5
Trichomonas vaginalis	geranylgeranyl pyrophosphate synthase, putative	0.0363166	1	0.5
Echinococcus granulosus	farnesyl pyrophosphate synthase	0.0363166	1	1
Leishmania major	farnesyl pyrophosphate synthase	0.0363166	1	1
Trichomonas vaginalis	geranylgeranyl diphosphate synthase, putative	0.0363166	1	0.5
Mycobacterium tuberculosis	Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase)	0.0363166	1	0.5
Mycobacterium ulcerans	geranylgeranyl pyrophosphate synthase	0.0363166	1	0.5
Trypanosoma brucei	farnesyl pyrophosphate synthase	0.0363166	1	0.5
Treponema pallidum	octaprenyl-diphosphate synthase	0.0229197	0	0.5
Brugia malayi	Polyprenyl synthetase family protein	0.0363166	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Delta MST (functional)	= 0	Delta MST, difference in mean survival time of the control mice (an average of 6.2 days) from the mean survival time of the treated mice after a single dose of (mg/kg sc) 1.25	ChEMBL.	3712383
Delta MST (functional)	= 0	Delta MST, difference in mean survival time of the control mice (an average of 6.2 days) from the mean survival time of the treated mice after a single dose of (mg/kg sc) 1.25	ChEMBL.	3712383
Delta MST (functional)	= 0 day	Difference in mean survival time of P. berghai inoculated mice following 1.25 mg/kg s.c.	ChEMBL.	3712383
Delta MST (functional)	= 0 day	Difference in mean survival time of P. berghai inoculated mice following 1.25 mg/kg s.c.	ChEMBL.	3712383
Delta MST (functional)	= 0.2 day	Difference in mean survival time of P. berghai inoculated mice following 2.5 mg/kg s.c.	ChEMBL.	3712383
Delta MST (functional)	= 0.2 day	Difference in mean survival time of P. berghai inoculated mice following 2.5 mg/kg s.c.	ChEMBL.	3712383
Delta MST (functional)	= 11.4 day	Difference in mean survival time of P. berghai inoculated mice following 5 mg/kg s.c.	ChEMBL.	3712383
Delta MST (functional)	= 11.4 day	Difference in mean survival time of P. berghai inoculated mice following 5 mg/kg s.c.	ChEMBL.	3712383
Delta MST (functional)	= 13.4 day	Delta MST, difference in mean survival time of the control mice (an average of 6.2 days) from the mean survival time of the treated mice after a single dose (mg/kg sc) 160	ChEMBL.	3712383
Delta MST (functional)	= 13.4 day	Delta MST, difference in mean survival time of the control mice (an average of 6.2 days) from the mean survival time of the treated mice after a single dose (mg/kg sc) 160	ChEMBL.	3712383
Delta MST (functional)	= 13.9 day	Difference in mean survival time of P. Berghai inoculated mice following 640 mg/kg s.c.	ChEMBL.	3712383
Delta MST (functional)	= 13.9 day	Delta MST, difference in mean survival time of the control mice (an average of 6.2 days) from the mean survival time of the treated mice after a single dose (mg/kg sc) 320	ChEMBL.	3712383
Delta MST (functional)	= 13.9 day	Difference in mean survival time of P. Berghai inoculated mice following 640 mg/kg s.c.	ChEMBL.	3712383
Delta MST (functional)	= 13.9 day	Delta MST, difference in mean survival time of the control mice (an average of 6.2 days) from the mean survival time of the treated mice after a single dose (mg/kg sc) 320	ChEMBL.	3712383
Delta MST (functional)	= 20.6 day	Delta MST, difference in mean survival time of the control mice (an average of 6.2 days) from the mean survival time of the treated mice after a single dose (mg/kg sc) 80	ChEMBL.	3712383
Delta MST (functional)	= 20.6 day	Delta MST, difference in mean survival time of the control mice (an average of 6.2 days) from the mean survival time of the treated mice after a single dose (mg/kg sc) 80	ChEMBL.	3712383
Delta MST (functional)	= 24.9 day	Delta MST, difference in mean survival time of the control mice (an average of 6.2 days) from the mean survival time of the treated mice after a single dose (mg/kg sc) 40	ChEMBL.	3712383
Delta MST (functional)	= 24.9 day	Delta MST, difference in mean survival time of the control mice (an average of 6.2 days) from the mean survival time of the treated mice after a single dose (mg/kg sc) 40	ChEMBL.	3712383
Delta MST (functional)	= 26.3 day	Difference in mean survival time of P. berghai inoculated mice following 10 mg/kg s.c.	ChEMBL.	3712383
Delta MST (functional)	= 26.3 day	Difference in mean survival time of P. berghai inoculated mice following 10 mg/kg s.c.	ChEMBL.	3712383
Delta MST (functional)	= 28.9 day	Delta MST, difference in mean survival time of the control mice (an average of 6.2 days) from the mean survival time of the treated mice after a single dose (mg/kg sc) 20	ChEMBL.	3712383
Delta MST (functional)	= 28.9 day	Delta MST, difference in mean survival time of the control mice (an average of 6.2 days) from the mean survival time of the treated mice after a single dose (mg/kg sc) 20	ChEMBL.	3712383
IC50 (functional)	= 0.9 ng/ml	Antimalarial activity against Chloroquine resistant Plasmodium falciparum W2	ChEMBL.	17266295
IC50 (functional)	= 0.9 ng/ml	Antimalarial activity against Chloroquine resistant Plasmodium falciparum W2	ChEMBL.	17266295
IC50 (functional)	= 1.5 ng/ml	Antimalarial activity against Chloroquine sensitive Plasmodium falciparum D6	ChEMBL.	17266295
IC50 (functional)	= 1.5 ng/ml	Antimalarial activity against Chloroquine sensitive Plasmodium falciparum D6	ChEMBL.	17266295
IC50 (functional)	= 2.3 ng/ml	Antimalarial activity against Chloroquine resistant Plasmodium falciparum TM91C235	ChEMBL.	17266295
IC50 (functional)	= 2.3 ng/ml	Antimalarial activity against Chloroquine resistant Plasmodium falciparum TM91C235	ChEMBL.	17266295
IC50 (ADMET)	= 7.2 ug ml-1	Toxicity against murine J774 macrophage cells	ChEMBL.	17266295
IC50 (ADMET)	= 7.2 ug ml-1	Toxicity against murine J774 macrophage cells	ChEMBL.	17266295
No. of mice cured (functional)	= 1	Antimalarial activity of compound administered as a single sc dose of 10mg/kg, 72-h postinfection measured as number of mice surviving at 60 days postinfection	ChEMBL.	3712383
No. of mice cured (functional)	= 1	Antimalarial activity of compound administered as a single sc dose of 5mg/kg, 72-h postinfection measured as number of mice surviving at 60 days postinfection	ChEMBL.	3712383
No. of mice cured (functional)	= 2	Antimalarial activity, administered as a single sc dose of 80mg/kg, 72-h postinfection measured as number of mice surviving at 60 days postinfection	ChEMBL.	3712383
No. of mice cured (functional)	= 4	Antimalarial activity, administered as a single sc dose of 640mg/kg, 72-h postinfection measured as number of mice surviving at 60 days postinfection	ChEMBL.	3712383
No. of mice cured (functional)	= 4	Antimalarial activity, administered as a single sc dose of 40mg/kg, 72-h postinfection measured as number of mice surviving at 60 days postinfection	ChEMBL.	3712383
No. of mice cured (functional)	= 1	Antimalarial activity of compound administered as a single sc dose of 10mg/kg, 72-h postinfection measured as number of mice surviving at 60 days postinfection	ChEMBL.	3712383
No. of mice cured (functional)	= 1	Antimalarial activity of compound administered as a single sc dose of 5mg/kg, 72-h postinfection measured as number of mice surviving at 60 days postinfection	ChEMBL.	3712383
No. of mice cured (functional)	= 2	Antimalarial activity, administered as a single sc dose of 80mg/kg, 72-h postinfection measured as number of mice surviving at 60 days postinfection	ChEMBL.	3712383
No. of mice cured (functional)	= 3	Antimalarial activity administered as a single sc dose of 160mg/kg, 72-h post Plasmodium berghei infection, measured as number of mice surviving at 60 days postinfection	ChEMBL.	3712383
No. of mice cured (functional)	= 4	Antimalarial activity, administered as a single sc dose of 640mg/kg, 72-h postinfection measured as number of mice surviving at 60 days postinfection	ChEMBL.	3712383
No. of mice cured (functional)	= 4	Antimalarial activity, administered as a single sc dose of 320mg/kg, 72-h postinfection measured as number of mice surviving at 60 days postinfection	ChEMBL.	3712383
No. of mice cured (functional)	= 4	Antimalarial activity, administered as a single sc dose of 40mg/kg, 72-h postinfection measured as number of mice surviving at 60 days postinfection	ChEMBL.	3712383
No. of mice cured (functional)	= 4	Antimalarial activity, administered as a single sc dose of 20mg/kg, 72-h postinfection measured as number of mice surviving at 60 days postinfection	ChEMBL.	3712383

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23	17266295
Mus musculus	ChEMBL23	17266295

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

ChEMBL: CHEMBL173800

Bibliographic References

2 literature references were collected for this gene.

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

Detailed information for compound 304316