TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 724.847 | Formula: C44H55Cl2N5
H donors: 1 H acceptors: 0 LogP: 9.33 Rotable bonds: 14
Rule of 5 violations (Lipinski): 2
SMILES: Clc1ccc(cc1Cl)CCN1CCN(C[C@@H]1Cc1ccccc1)[C@@H](Cc1ccccc1)CN1CCCC1CN1CCNC[C@@H]1Cc1ccccc1
InChi: 1S/C44H55Cl2N5/c45-43-19-18-38(30-44(43)46)20-23-48-25-26-51(33-41(48)28-36-13-6-2-7-14-36)42(29-37-15-8-3-9-16-37)34-49-22-10-17-39(49)32-50-24-21-47-31-40(50)27-35-11-4-1-5-12-35/h1-9,11-16,18-19,30,39-42,47H,10,17,20-29,31-34H2/t39?,40-,41-,42-/m0/s1
InChiKey: QAXALPWFTFJDCV-OGEALWRSSA-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
Loa Loa (eye worm)	phosphatidylinositol 3	0.0017	0.0212	0.0212
Trypanosoma brucei	polo-like protein kinase	0.0108	0.2879	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0049	0.1175	0.4082
Trichomonas vaginalis	CAMK family protein kinase	0.0108	0.2879	1
Leishmania major	GTP-binding protein, putative	0.0024	0.0434	0.0834
Trichomonas vaginalis	PIKK family atypical protein kinase	0.003	0.0592	0.2056
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0688	0.0688
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.0879	0.3052
Trichomonas vaginalis	CAMK family protein kinase	0.0053	0.1287	0.4469
Echinococcus granulosus	GTP binding nuclear protein Ran	0.0024	0.0434	0.0434
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0037	0.0804	1
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0049	0.1175	0.4082
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0049	0.1175	0.1175
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0017	0.0212	0.0736
Plasmodium vivax	importin-beta 2, putative	0.0033	0.0688	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.0031	0.0031
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0049	0.1175	0.3612
Entamoeba histolytica	hypothetical protein	0.0027	0.0506	0.1759
Schistosoma mansoni	serine/threonine protein kinase	0.0108	0.2879	0.2879
Entamoeba histolytica	hypothetical protein	0.0041	0.0927	0.3219
Leishmania major	importin beta-1 subunit, putative	0.0027	0.0506	0.1104
Trichomonas vaginalis	CAMK family protein kinase	0.0108	0.2879	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0042	0.0963	0.3346
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0049	0.1175	0.3286
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0017	0.0212	0.0212
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0027	0.0507	0.1762
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0027	0.0508	0.1766
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0049	0.1175	0.3612
Toxoplasma gondii	GTP-binding nuclear protein ran/tc4	0.0024	0.0434	0.5403
Trichomonas vaginalis	conserved hypothetical protein	0.001	0.0031	0.0109
Trypanosoma cruzi	GTP-binding nuclear protein rtb2, putative	0.0024	0.0434	0.1508
Echinococcus multilocularis	GTP binding nuclear protein Ran	0.0024	0.0434	0.0434
Schistosoma mansoni	kinase	0.0055	0.1328	0.1328
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0027	0.0508	0.1766
Schistosoma mansoni	hypothetical protein	0.0041	0.0927	0.0927
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0037	0.0804	0.2792
Trichomonas vaginalis	PIKK family atypical protein kinase	0.003	0.0592	0.2056
Entamoeba histolytica	hypothetical protein	0.0041	0.0927	0.3219
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0017	0.0212	0.0736
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0049	0.1175	0.4082
Loa Loa (eye worm)	hypothetical protein	0.001	0.0021	0.0021
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0027	0.0506	0.1759
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0032	0.0667	0.2316
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0037	0.0804	0.2792
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0049	0.1175	0.1175
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0017	0.0212	0.0736
Entamoeba histolytica	Ran family GTPase	0.0024	0.0434	0.1508
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0108	0.2879	0.5
Schistosoma mansoni	transcription factor LCR-F1	0.0041	0.0927	0.0927
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0023	0.0411	0.1429
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0049	0.1175	0.4082
Trypanosoma brucei	importin beta-1 subunit, putative	0.0033	0.0688	0.2391
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0049	0.1175	0.4082
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0033	0.0698	0.2425
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0017	0.0212	0.0736
Brugia malayi	RNA, U transporter 1	0.0093	0.2463	0.6887
Trypanosoma cruzi	polo-like protein kinase, putative	0.0108	0.2879	1
Toxoplasma gondii	HEAT repeat-containing protein	0.0033	0.0688	0.8564
Schistosoma mansoni	importin beta-1	0.0033	0.0688	0.0688
Trichomonas vaginalis	CAMK family protein kinase	0.0108	0.2879	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0041	0.0927	0.0927
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0037	0.0804	0.2792
Entamoeba histolytica	hypothetical protein	0.0041	0.0927	0.3219
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.001	0.0031	0.039
Loa Loa (eye worm)	GTP-binding nuclear protein RAN/TC4	0.0024	0.0434	0.0434
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0108	0.2879	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0049	0.1175	0.4082
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.0879	0.3052
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0037	0.0804	0.2792
Brugia malayi	GTP-binding nuclear protein RAN/TC4	0.0024	0.0434	0.1214
Brugia malayi	serine/threonine-protein kinase plk-2	0.0108	0.2879	0.8051
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0049	0.1175	0.4082
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0049	0.1175	0.1175
Trichomonas vaginalis	CAMK family protein kinase	0.0053	0.1287	0.4469
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0039	0.088	0.2504
Trichomonas vaginalis	ran, putative	0.0024	0.0434	0.1508
Trichomonas vaginalis	CAMK family protein kinase	0.0108	0.2879	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0027	0.0508	0.1766
Trypanosoma cruzi	GTP-binding nuclear protein rtb2, putative	0.0024	0.0434	0.1508
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0027	0.0507	0.1762
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0039	0.088	0.3056
Loa Loa (eye worm)	transcription factor SMAD2	0.0131	0.3576	0.3576
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0108	0.2879	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0029	0.0583	0.2026
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0017	0.0212	0.0736
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0027	0.0508	0.1766
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.0879	0.3052
Loa Loa (eye worm)	MH2 domain-containing protein	0.0131	0.3576	0.3576
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0017	0.0212	0.0736
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0017	0.0212	0.0736
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0027	0.0506	0.1759
Brugia malayi	MH2 domain containing protein	0.0131	0.3576	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.0879	0.3052
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0017	0.0212	0.0736
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0108	0.2879	0.2879
Schistosoma mansoni	ran	0.0024	0.0434	0.0434
Trypanosoma cruzi	polo-like protein kinase, putative	0.0108	0.2879	1
Trichomonas vaginalis	CAMK family protein kinase	0.0108	0.2879	1
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0027	0.0506	0.1759
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0049	0.1175	0.4082
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0029	0.0583	0.2026
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0037	0.0804	0.2792
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0013	0.0115	0.0399
Trichomonas vaginalis	PIKK family atypical protein kinase	0.003	0.0592	0.2056
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0041	0.0927	0.0927
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0108	0.2879	0.2879
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0017	0.0212	0.0593
Entamoeba histolytica	hypothetical protein	0.0041	0.0927	0.3219
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0017	0.0212	0.0212
Trichomonas vaginalis	CAMK family protein kinase	0.0108	0.2879	1
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0021	0.0328	0.1139
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0027	0.0507	0.1762
Loa Loa (eye worm)	phosphatidylinositol 3	0.0049	0.1175	0.1175
Trypanosoma cruzi	target of rapamycin kinase 3	0.0039	0.088	0.3056
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0049	0.1175	0.4082
Plasmodium falciparum	importin beta, putative	0.0033	0.0688	1
Echinococcus granulosus	importin subunit beta 1	0.0033	0.0688	0.0688
Schistosoma mansoni	ran	0.0024	0.0434	0.0434
Brugia malayi	Importin beta-1 subunit	0.0033	0.0688	0.1925
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0017	0.0212	0.0212
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0108	0.2879	0.2879
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.0879	0.3052
Echinococcus multilocularis	importin subunit beta 1	0.0033	0.0688	0.0688
Giardia lamblia	Kinase, PLK	0.0108	0.2879	1
Trypanosoma brucei	importin beta-1 subunit, putative	0.0033	0.0688	0.2391
Trichomonas vaginalis	CAMK family protein kinase	0.0108	0.2879	1
Giardia lamblia	GTOR	0.0049	0.1175	0.3031
Trypanosoma brucei	GTP-binding nuclear protein rtb2, putative	0.0024	0.0434	0.1508
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0037	0.0804	0.2792
Trichomonas vaginalis	importin beta-1, putative	0.0027	0.0506	0.1759
Brugia malayi	hypothetical protein	0.0041	0.0927	0.2592
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0037	0.0804	0.2792
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0017	0.0212	0.0736

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= 99 %	Antimicrobial activity against Mycobacterium tuberculosis H37Rv ATCC 27294 at 6.25 ug/mL by broth microdilution assay	ChEMBL.	19632841
MIC (functional)	= 3.9 ug ml-1	Antimicrobial activity against Mycobacterium tuberculosis H37Rv ATCC 27294 by microplate Almar blue assay	ChEMBL.	19632841

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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: CHEMBL1077708

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1180008