TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 618.556 | Formula: C32H33Cl2N7O2
H donors: 0 H acceptors: 4 LogP: 5.13 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: COc1ccc(cc1)N1CCN(CC1)CC(=O)N1CCN(CC1)c1nnc(c(n1)c1ccc(cc1)Cl)c1ccc(cc1)Cl
InChi: 1S/C32H33Cl2N7O2/c1-43-28-12-10-27(11-13-28)39-16-14-38(15-17-39)22-29(42)40-18-20-41(21-19-40)32-35-30(23-2-6-25(33)7-3-23)31(36-37-32)24-4-8-26(34)9-5-24/h2-13H,14-22H2,1H3
InChiKey: NXJCEXUJDIZLLX-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
Trypanosoma cruzi	cysteine peptidase, putative	0.0107	0.1212	0.2069
Echinococcus multilocularis	rac serine:threonine kinase	0.0243	0.5859	0.6345
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0135	0.2171	0.2544
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0365	1	1
Brugia malayi	protein kinase C II.	0.0127	0.1882	0.1882
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0127	0.1882	0.1882
Entamoeba histolytica	protein kinase, putative	0.0322	0.8536	0.8536
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0107	0.1212	0.1212
Schistosoma mansoni	serine/threonine protein kinase	0.0127	0.1882	0.2204
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0107	0.1212	0.142
Trichomonas vaginalis	serine/threonine-protein kinase sgk, putative	0.0121	0.1687	0.1687
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0107	0.1212	0.1212
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0243	0.5859	0.5859
Echinococcus multilocularis	serine threonine protein kinase	0.0127	0.1882	0.0914
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0107	0.1212	0.1212
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0127	0.1882	0.0914
Trypanosoma cruzi	cysteine peptidase, putative	0.0107	0.1212	0.2069
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0127	0.1882	0.2204
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0243	0.5859	1
Loa Loa (eye worm)	hypothetical protein	0.0135	0.2171	0.2171
Entamoeba histolytica	cysteine protease, putative	0.0107	0.1212	0.1212
Brugia malayi	Protein kinase domain containing protein	0.0365	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0107	0.1212	0.1212
Onchocerca volvulus		0.0107	0.1212	0.5582
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0107	0.1212	0.1212
Echinococcus multilocularis	protein kinase c epsilon type	0.0127	0.1882	0.0914
Trichomonas vaginalis	AGC family protein kinase	0.0365	1	1
Loa Loa (eye worm)	hypothetical protein	0.0127	0.1882	0.1882
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0107	0.1212	0.1212
Leishmania major	cathepsin L-like protease	0.0107	0.1212	0.5
Entamoeba histolytica	protein kinase, putative	0.0365	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0107	0.1212	0.1212
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0107	0.1212	0.1212
Echinococcus multilocularis	nervana 2	0.0238	0.5664	0.6079
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0107	0.1212	0.1212
Echinococcus granulosus	serine threonine protein kinase nrc	0.0243	0.5859	0.6864
Echinococcus granulosus	protein kinase C gamma type	0.0127	0.1882	0.2204
Entamoeba histolytica	protein kinase 2, putative	0.0243	0.5859	0.5859
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0127	0.1882	0.0914
Schistosoma mansoni	serine/threonine protein kinase	0.0127	0.1882	0.2204
Schistosoma mansoni	serine/threonine-protein kinase	0.0243	0.5859	0.6864
Leishmania major	cathepsin L-like protease	0.0107	0.1212	0.5
Leishmania major	cathepsin L-like protease	0.0107	0.1212	0.5
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0127	0.1882	0.2204
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0238	0.5664	0.6079
Echinococcus granulosus	NDR protein kinase	0.0127	0.1882	0.2204
Trichomonas vaginalis	AGC family protein kinase	0.0127	0.1882	0.1882
Toxoplasma gondii	AGC kinase	0.0365	1	1
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0127	0.1882	0.1882
Trichomonas vaginalis	AGC family protein kinase	0.0127	0.1882	0.1882
Trichomonas vaginalis	AGC family protein kinase	0.0127	0.1882	0.1882
Entamoeba histolytica	protein kinase, putative	0.0127	0.1882	0.1882
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0107	0.1212	0.1212
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0243	0.5859	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0107	0.1212	0.1212
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0107	0.1212	0.1212
Echinococcus granulosus	protein kinase c epsilon type	0.0127	0.1882	0.2204
Echinococcus granulosus	calcium:calmodulin dependent protein kinase	0.0243	0.5859	0.6864
Giardia lamblia	Kinase, AGC PKA	0.0243	0.5859	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0127	0.1882	0.2204
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0107	0.1212	0.1212
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0365	1	1
Plasmodium vivax	rac-beta serine/threonine protein kinase, putative	0.0243	0.5859	1
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0127	0.1882	0.2204
Onchocerca volvulus		0.0106	0.1162	0.5354
Echinococcus multilocularis	nervana 2	0.0238	0.5664	0.6079
Brugia malayi	Cathepsin L-like precursor	0.0107	0.1212	0.1212
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0107	0.1212	0.1212
Onchocerca volvulus		0.0107	0.1212	0.5582
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0107	0.1212	0.1212
Echinococcus granulosus	serine/threonine protein kinase	0.0243	0.5859	0.6864
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0107	0.1212	0.1212
Trichomonas vaginalis	AGC family protein kinase	0.0365	1	1
Loa Loa (eye worm)	hypothetical protein	0.0135	0.2171	0.2171
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0107	0.1212	0.142
Loa Loa (eye worm)	AGC/PDK1 protein kinase	0.0322	0.8536	0.8536
Trichomonas vaginalis	AGC family protein kinase	0.0365	1	1
Trypanosoma cruzi	Protein kinase B	0.0243	0.5859	1
Entamoeba histolytica	cysteine proteinase, putative	0.0107	0.1212	0.1212
Entamoeba histolytica	cysteine proteinase, putative	0.0107	0.1212	0.1212
Trypanosoma cruzi	cruzipain precursor, putative	0.0107	0.1212	0.2069
Brugia malayi	Protein kinase domain containing protein	0.0127	0.1882	0.1882
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0107	0.1212	0.1212
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0107	0.1212	0.1212
Echinococcus multilocularis	serine threonine protein kinase nrc serine threonine protein kinase gad	0.0243	0.5859	0.6345
Schistosoma mansoni	serine/threonine protein kinase	0.0322	0.8536	1
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0127	0.1882	0.0914
Echinococcus granulosus	Protein kinase C brain isozyme	0.0127	0.1882	0.2204
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0127	0.1882	0.0914
Brugia malayi	Protein kinase domain containing protein	0.0127	0.1882	0.1882
Echinococcus granulosus	cathepsin l1	0.0107	0.1212	0.142
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0107	0.1212	0.1212
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0107	0.1212	0.1212
Leishmania major	cathepsin L-like protease	0.0107	0.1212	0.5
Brugia malayi	Cathepsin L-like precursor	0.0107	0.1212	0.1212
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0127	0.1882	0.0914
Leishmania major	cathepsin L-like protease	0.0107	0.1212	0.5
Brugia malayi	Cathepsin L-like precursor	0.0107	0.1212	0.1212
Onchocerca volvulus	Cathepsin F homolog	0.0107	0.1212	0.5582
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0127	0.1882	0.1882
Brugia malayi	Cathepsin L-like precursor	0.0107	0.1212	0.1212
Schistosoma mansoni	serine/threonine protein kinase	0.0127	0.1882	0.2204
Onchocerca volvulus	Cathepsin L homolog	0.0107	0.1212	0.5582
Echinococcus granulosus	Glutaredoxin protein 5	0.0238	0.5664	0.6636
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0365	1	1
Echinococcus granulosus	protein kinase c iota type	0.0127	0.1882	0.2204
Echinococcus multilocularis	Glutaredoxin protein 5	0.0238	0.5664	0.6079
Trichomonas vaginalis	AGC family protein kinase	0.0365	1	1
Onchocerca volvulus		0.0107	0.1212	0.5582
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0107	0.1212	0.1212
Brugia malayi	Hr1 repeat family protein	0.0127	0.1882	0.1882
Brugia malayi	Cathepsin L-like precursor	0.0107	0.1212	0.1212
Echinococcus granulosus	3-phosphoinositide-dependent protein kinase 1	0.0322	0.8536	1
Trichomonas vaginalis	AGC family protein kinase	0.0365	1	1
Echinococcus multilocularis	protein kinase c iota type	0.0127	0.1882	0.0914
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0107	0.1212	0.1212
Loa Loa (eye worm)	fibroinase	0.0107	0.1212	0.1212
Echinococcus multilocularis	3 phosphoinositide dependent protein kinase 1	0.0322	0.8536	1
Trichomonas vaginalis	AGC family protein kinase	0.0322	0.8536	0.8536
Plasmodium falciparum	RAC-beta serine/threonine protein kinase	0.0243	0.5859	1
Loa Loa (eye worm)	hypothetical protein	0.0107	0.1212	0.1212
Loa Loa (eye worm)	AGC/PDK1 protein kinase	0.0322	0.8536	0.8536
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0107	0.1212	0.1212
Schistosoma mansoni	serine/threonine protein kinase	0.0127	0.1882	0.2204
Echinococcus granulosus	nervana 2	0.0238	0.5664	0.6636
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0127	0.1882	0.1882
Trichomonas vaginalis	AGC family protein kinase	0.0322	0.8536	0.8536
Schistosoma mansoni	atypical protein kinase C	0.0127	0.1882	0.2204
Schistosoma mansoni	serine/threonine kinase	0.0127	0.1882	0.2204
Onchocerca volvulus		0.0135	0.2171	1
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0243	0.5859	0.5859
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0107	0.1212	0.1212
Brugia malayi	Trypsin family protein	0.0135	0.2171	0.2171
Trypanosoma cruzi	cysteine peptidase, putative	0.0107	0.1212	0.2069
Brugia malayi	Papain family cysteine protease containing protein	0.0107	0.1212	0.1212
Leishmania major	cathepsin L-like protease	0.0107	0.1212	0.5
Onchocerca volvulus		0.0107	0.1212	0.5582
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0135	0.2171	0.2544
Entamoeba histolytica	protein kinase, putative	0.0365	1	1
Schistosoma mansoni	serine/threonine-protein kinase	0.0243	0.5859	0.6864
Onchocerca volvulus	Cathepsin L homolog	0.0107	0.1212	0.5582
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0127	0.1882	0.0914
Schistosoma mansoni	cathepsin F (C01 family)	0.0107	0.1212	0.142
Leishmania major	cathepsin L-like protease	0.0107	0.1212	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0365	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0322	0.8536	0.8536
Echinococcus granulosus	serine:threonine protein kinase N2	0.0127	0.1882	0.2204
Trichomonas vaginalis	AGC family protein kinase	0.0365	1	1
Brugia malayi	Cathepsin L-like precursor	0.0107	0.1212	0.1212
Echinococcus granulosus	nervana 2	0.0238	0.5664	0.6636
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0127	0.1882	0.1882
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0107	0.1212	0.1212
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0127	0.1882	0.0914
Onchocerca volvulus		0.0107	0.1212	0.5582
Loa Loa (eye worm)	cysteine protease	0.0107	0.1212	0.1212
Schistosoma mansoni	cathepsin F (C01 family)	0.0107	0.1212	0.142
Schistosoma mansoni	serine/threonine protein kinase	0.0127	0.1882	0.2204
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0107	0.1212	0.1212
Schistosoma mansoni	serine/threonine protein kinase	0.0127	0.1882	0.2204
Onchocerca volvulus		0.0107	0.1212	0.5582
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0127	0.1882	0.1882
Loa Loa (eye worm)	ctsf protein	0.0107	0.1212	0.1212
Entamoeba histolytica	protein kinase, putative	0.0365	1	1
Leishmania major	cathepsin L-like protease	0.0107	0.1212	0.5
Trypanosoma cruzi	cysteine peptidase, putative	0.0107	0.1212	0.2069
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0238	0.5664	0.6636
Leishmania major	cysteine peptidase A (CPA)	0.0107	0.1212	0.5
Brugia malayi	Protein kinase domain containing protein	0.0322	0.8536	0.8536
Brugia malayi	phosphoinositide-dependent protein kinase I	0.0322	0.8536	0.8536
Onchocerca volvulus		0.0107	0.1212	0.5582
Trichomonas vaginalis	AGC family protein kinase	0.0127	0.1882	0.1882
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0107	0.1212	0.1212

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	> 809 uM	Cytotoxicity against human MCF7 cells after 24 hrs by MTT assay	ChEMBL.	25438754

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: CHEMBL3343159

Bibliographic References

No literature references available for this target.

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

Detailed information for compound 936064