TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 325.875 | Formula: C21H24ClN
H donors: 0 H acceptors: 0 LogP: 6.21 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CN(Cc1cccc2c1cc(Cl)cc2)C/C=C/C#CC(C)(C)C
InChi: 1S/C21H24ClN/c1-21(2,3)13-6-5-7-14-23(4)16-18-10-8-9-17-11-12-19(22)15-20(17)18/h5,7-12,15H,14,16H2,1-4H3/b7-5+
InChiKey: MYELKTATSJNMFG-FNORWQNLSA-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
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.2662	1	1
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.0863	0.2493	0.7273
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.1039	0.3224	0.3141
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0652	0.1611	0.3903
Entamoeba histolytica	hypothetical protein	0.047	0.0849	0.1144
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0863	0.2493	0.6213
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0884	0.258	0.644
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.121	0.3939	1
Loa Loa (eye worm)	hypothetical protein	0.0624	0.1493	0.3052
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0884	0.258	0.644
Loa Loa (eye worm)	hypothetical protein	0.0346	0.0335	0.0475
Echinococcus multilocularis	serine protein kinase ATM	0.047	0.0849	0.0532
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0885	0.2581	0.6443
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0396	0.0542	0.0214
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0885	0.2581	0.6443
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0396	0.0542	0.1103
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.088	0.2562	0.753
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0731	0.1942	0.5219
Loa Loa (eye worm)	hypothetical protein	0.047	0.0849	0.162
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0816	0.2295	0.5617
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.2662	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0885	0.2581	0.6443
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.088	0.2562	0.2304
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.097	0.2939	0.7462
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0884	0.258	0.644
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0624	0.1493	0.1198
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.2662	1	1
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.1039	0.3224	0.2989
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0816	0.2295	0.5694
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0953	0.2866	0.719
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0953	0.2866	0.719
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0624	0.1493	0.1198
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.047	0.0849	0.0532
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0396	0.0542	0.0214
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0606	0.142	0.3402
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.088	0.2562	0.6393
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.152	0.5235	0.5069
Trichomonas vaginalis	PIKK family atypical protein kinase	0.097	0.2938	0.7379
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0953	0.2866	0.719
Trichomonas vaginalis	PIKK family atypical protein kinase	0.047	0.0849	0.1906
Entamoeba histolytica	protein kinase rad3, putative	0.047	0.0849	0.1144
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.047	0.0849	0.0737
Echinococcus granulosus	DNA dependent protein kinase catalytic subunit	0.0433	0.0698	0.0375
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1039	0.3224	0.8128
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.1039	0.3224	0.8186
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0953	0.2866	0.719
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0624	0.1493	0.1198
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.064	0.1562	0.127
Trichomonas vaginalis	conserved hypothetical protein	0.0346	0.0335	0.056
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0589	0.1349	0.3095
Trichomonas vaginalis	PIKK family atypical protein kinase	0.047	0.0849	0.1906
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.1039	0.3224	0.2989
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.047	0.0849	0.0532
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0606	0.142	0.3402
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0953	0.2866	0.719
Schistosoma mansoni	fkbp-rapamycin associated protein	0.047	0.0849	0.0532
Loa Loa (eye worm)	phosphatidylinositol 3	0.1039	0.3224	0.6905
Loa Loa (eye worm)	hypothetical protein	0.0521	0.1063	0.2095
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.047	0.0849	0.0532
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0396	0.0542	0.1103
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.1039	0.3224	0.8095
Giardia lamblia	GTOR	0.1039	0.3224	1
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0706	0.1834	0.4816
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.1039	0.3224	1
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0652	0.1611	0.3903
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.1039	0.3224	0.2989
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0953	0.2866	0.719
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.047	0.0849	0.0737
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.2662	1	1
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.088	0.2562	0.6393
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0475	0.0873	0.1233
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1039	0.3224	0.8128
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0624	0.1492	0.3592
Trichomonas vaginalis	PIKK family atypical protein kinase	0.097	0.2938	0.7379
Trichomonas vaginalis	PIKK family atypical protein kinase	0.097	0.2938	0.7379
Trichomonas vaginalis	conserved hypothetical protein	0.0521	0.1063	0.2466
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0953	0.2866	1
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.1039	0.3224	0.8095
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0606	0.142	0.3402
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0816	0.2295	0.5694
Loa Loa (eye worm)	phosphatidylinositol 3	0.1372	0.4615	1
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.152	0.5235	0.5069
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.088	0.2562	0.6393
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0504	0.0992	0.2527
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.0433	0.0698	0.0375
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1039	0.3224	0.8128
Entamoeba histolytica	hypothetical protein	0.0731	0.1942	0.5219
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0902	0.2653	0.6632
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.1039	0.3224	0.3141
Loa Loa (eye worm)	hypothetical protein	0.0394	0.0533	0.0916
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0396	0.0542	0.0944
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.121	0.3939	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.121	0.3939	0.8495
Loa Loa (eye worm)	hypothetical protein	0.0394	0.0533	0.0916
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.047	0.0849	0.0532
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0675	0.1706	0.4151
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.088	0.2562	0.247
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.047	0.0849	0.0532
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0396	0.0542	0.1103
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.152	0.5235	0.5069
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0692	0.1778	0.4341
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.2662	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.121	0.3939	1
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.1039	0.3224	0.2989
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0816	0.2295	0.5694
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0816	0.2295	0.5826
Trichomonas vaginalis	PIKK family atypical protein kinase	0.097	0.2938	0.7379
Trypanosoma cruzi	target of rapamycin kinase 3	0.097	0.2939	0.2853
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0953	0.2866	0.719
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0902	0.2653	0.6632
Trichomonas vaginalis	PIKK family atypical protein kinase	0.097	0.2938	0.7379
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.047	0.0849	0.1762
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.097	0.2939	0.7335
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0816	0.2295	0.5694
Echinococcus granulosus	serine protein kinase ATM	0.047	0.0849	0.0532
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.1039	0.3224	1
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.088	0.2562	0.247
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.1039	0.3224	0.8186
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0521	0.1063	0.1059
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0885	0.2581	0.6443
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.0396	0.0542	0.0426

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	= 0.02 mg l-1	Tested in vitro for minimum inhibitory concentration against Trichophyton mentagrophytes	ChEMBL.	8410994
MIC (functional)	= 0.02 mg l-1	Tested in vitro for minimum inhibitory concentration against Microsporum canis	ChEMBL.	8410994
MIC (functional)	= 0.4 mg l-1	Tested in vitro for minimum inhibitory concentration against Sporothrix schenck ii	ChEMBL.	8410994
MIC (functional)	= 0.4 mg l-1	Tested in vitro for minimum inhibitory concentration against Candida parapsilosis 39	ChEMBL.	8410994
MIC (functional)	= 1.56 mg l-1	Tested in vitro for minimum inhibitory concentration against Aspergillus fumigatus	ChEMBL.	8410994
MIC (functional)	= 3.13 mg l-1	Tested in vitro for minimum inhibitory concentration against Candida albicans 9	ChEMBL.	8410994
MIC (functional)	= 3.13 mg l-1	Tested in vitro for minimum inhibitory concentration against Candida albicans 9	ChEMBL.	8410994
MIC (functional)	= 12.5 mg l-1	Tested in vitro for minimum inhibitory concentration against Candida albicans 124	ChEMBL.	8410994
MIC (functional)	= 12.5 mg l-1	Tested in vitro for minimum inhibitory concentration against Candida albicans 124	ChEMBL.	8410994

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: CHEMBL97457

Bibliographic References

1 literature reference was 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 158499