TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 322.893 | Formula: C19H29ClNO-
H donors: 1 H acceptors: 1 LogP: 4.78 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: CC([C@@]1(O)CCN2[C@@H](C1)CC[C@H](C2)c1ccccc1)(C)C.[Cl-]
InChi: 1S/C19H29NO.ClH/c1-18(2,3)19(21)11-12-20-14-16(9-10-17(20)13-19)15-7-5-4-6-8-15;/h4-8,16-17,21H,9-14H2,1-3H3;1H/p-1/t16-,17+,19-;/m0./s1
InChiKey: CFWHZWWUZKNJSG-VENMBWNLSA-M

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
Trichomonas vaginalis	CMGC family protein kinase	0.0054	0.0238	0.0097
Toxoplasma gondii	PAN domain-containing protein	0.0043	0.0181	0.0028
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.0154	0.0012
Brugia malayi	beta-lactamase family protein	0.0038	0.0154	0.0154
Mycobacterium leprae	Probable lipase LipE	0.0038	0.0154	0.5
Loa Loa (eye worm)	hypothetical protein	0.1888	1	1
Onchocerca volvulus		0.0043	0.0181	0.0573
Brugia malayi	Histone deacetylase family protein	0.0809	0.4255	0.4255
Onchocerca volvulus		0.0043	0.0181	0.0573
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0054	0.0238	0.0086
Schistosoma mansoni	voltage-gated potassium channel	0.0011	0.001	0.001
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0054	0.0238	0.0238
Trypanosoma cruzi	histone deacetylase, putative	0.0809	0.4255	0.4166
Trichomonas vaginalis	histone deacetylase, putative	0.1888	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.0054	0.0238	0.0238
Trypanosoma brucei	histone deacetylase 3	0.0809	0.4255	0.4166
Leishmania major	histone deacetylase, putative	0.1888	1	1
Onchocerca volvulus		0.0043	0.0181	0.0573
Echinococcus multilocularis	mitogen activated protein kinase	0.0054	0.0238	0.0238
Trichomonas vaginalis	histone deacetylase, putative	0.1888	1	1
Onchocerca volvulus	Histone deacetylase 10 homolog	0.0602	0.3155	1
Onchocerca volvulus		0.0052	0.023	0.0727
Schistosoma mansoni	histone deacetylase 4 5	0.0809	0.4255	0.4255
Trypanosoma brucei	histone deacetylase 2	0.0602	0.3155	0.3048
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0181	0.0181
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0128	0.0128
Echinococcus multilocularis	tumor protein p63	0.0358	0.1858	0.1858
Trypanosoma cruzi	histone deacetylase, putative	0.0602	0.3155	0.3048
Loa Loa (eye worm)	hypothetical protein	0.0602	0.3155	0.3155
Onchocerca volvulus		0.0043	0.0181	0.0573
Echinococcus multilocularis	histone deacetylase 1	0.1888	1	1
Plasmodium vivax	histone deacetylase 2, putative	0.0809	0.4255	0.4166
Echinococcus granulosus	histone deacetylase 7	0.0809	0.4255	0.4255
Onchocerca volvulus		0.0038	0.0154	0.0487
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0181	0.0181
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0154	0.0154
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0154	0.0154
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0054	0.0238	0.0238
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0038	0.0154	0.0154
Toxoplasma gondii	PAN domain-containing protein	0.0673	0.353	0.3429
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0181	0.0181
Schistosoma mansoni	cellular tumor antigen P53	0.0052	0.023	0.023
Brugia malayi	PAN domain containing protein	0.0043	0.0181	0.0181
Onchocerca volvulus		0.0043	0.0181	0.0573
Onchocerca volvulus		0.0043	0.0181	0.0573
Echinococcus multilocularis	histone deacetylase	0.0809	0.4255	0.4255
Loa Loa (eye worm)	hypothetical protein	0.0052	0.023	0.023
Trichomonas vaginalis	histone deacetylase, putative	0.1888	1	1
Toxoplasma gondii	hypothetical protein	0.0043	0.0181	0.0028
Brugia malayi	Histone deacetylase family protein	0.0809	0.4255	0.4255
Echinococcus multilocularis	histone deacetylase 6	0.0809	0.4255	0.4255
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0011	0.001	0.001
Echinococcus granulosus	beta LACTamase domain containing family member	0.0038	0.0154	0.0154
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0181	0.0181
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0038	0.0154	1
Plasmodium falciparum	histone deacetylase 1	0.1888	1	1
Mycobacterium ulcerans	hypothetical protein	0.0038	0.0154	1
Brugia malayi	PAN domain containing protein	0.0043	0.0181	0.0181
Toxoplasma gondii	PAN domain-containing protein	0.0673	0.353	0.3429
Toxoplasma gondii	microneme protein MIC17C	0.0043	0.0181	0.0028
Brugia malayi	Histone deacetylase 1	0.1888	1	1
Schistosoma mansoni	histone deacetylase	0.1888	1	1
Echinococcus multilocularis	histone deacetylase 6	0.0815	0.4287	0.4287
Schistosoma mansoni	histone deacetylase 4 5	0.0809	0.4255	0.4255
Trypanosoma brucei	histone deacetylase 4	0.0809	0.4255	0.4166
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0011	0.001	0.001
Echinococcus granulosus	mitogen activated protein kinase	0.0054	0.0238	0.0238
Brugia malayi	histone deacetylase 1 (HD1)	0.1888	1	1
Loa Loa (eye worm)	hypothetical protein	0.0207	0.105	0.105
Mycobacterium leprae	conserved hypothetical protein	0.0038	0.0154	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0181	0.0181
Schistosoma mansoni	histone deacetylase	0.1888	1	1
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0054	0.0238	0.0086
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0038	0.0154	0.0154
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0154	0.0154
Plasmodium vivax	histone deacetylase, putative	0.0602	0.3155	0.3048
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.0154	0.0012
Onchocerca volvulus		0.0038	0.0154	0.0487
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0039	0.0155	0.0155
Toxoplasma gondii	histone deacetylase HDAC3	0.1888	1	1
Echinococcus multilocularis	voltage gated potassium channel	0.0011	0.001	0.001
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0054	0.0238	0.0086
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0054	0.0238	0.0086
Onchocerca volvulus		0.0043	0.0181	0.0573
Trichomonas vaginalis	penicillin-binding protein, putative	0.0038	0.0154	0.0012
Loa Loa (eye worm)	histone deacetylase 1	0.1888	1	1
Echinococcus granulosus	histone deacetylase 6	0.0815	0.4287	0.4287
Echinococcus granulosus	histone deacetylase	0.0809	0.4255	0.4255
Loa Loa (eye worm)	histone deacetylase 7A	0.0809	0.4255	0.4255
Toxoplasma gondii	microneme protein MIC4	0.0043	0.0181	0.0028
Schistosoma mansoni	histone deacetylase 1 2 3	0.0602	0.3155	0.3155
Toxoplasma gondii	histone deacetylase HDAC4	0.0602	0.3155	0.3048
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0054	0.0238	0.0086
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0038	0.0154	0.0154
Onchocerca volvulus		0.0043	0.0181	0.0573
Echinococcus granulosus	mitogen activated protein kinase 3	0.0054	0.0238	0.0238
Brugia malayi	PAN domain containing protein	0.0043	0.0181	0.0181
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0054	0.0238	0.0086
Brugia malayi	PAN domain containing protein	0.0043	0.0181	0.0181
Loa Loa (eye worm)	histone deacetylase	0.0809	0.4255	0.4255
Toxoplasma gondii	subtilisin SUB12	0.0043	0.0181	0.0028
Toxoplasma gondii	PAN/Apple domain-containing protein	0.0043	0.0181	0.0028
Loa Loa (eye worm)	PAN domain-containing protein	0.0043	0.0181	0.0181
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0039	0.0155	0.0155
Schistosoma mansoni	histone deacetylase hda2	0.0815	0.4287	0.4287
Loa Loa (eye worm)	PAN domain-containing protein	0.0043	0.0181	0.0181
Onchocerca volvulus		0.0043	0.0181	0.0573
Trichomonas vaginalis	histone deacetylase, putative	0.1888	1	1
Brugia malayi	PAN domain containing protein	0.0043	0.0181	0.0181
Trypanosoma cruzi	histone deacetylase, putative	0.0809	0.4255	0.4166
Trichomonas vaginalis	histone deacetylase, putative	0.1888	1	1
Plasmodium vivax	histone deacetylase 1, putative	0.1888	1	1
Echinococcus granulosus	histone deacetylase 6	0.0809	0.4255	0.4255
Loa Loa (eye worm)	histone deacetylase 3	0.1888	1	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0038	0.0154	0.0012
Echinococcus granulosus	tumor protein p63	0.0358	0.1858	0.1858
Brugia malayi	PAN domain containing protein	0.0043	0.0181	0.0181
Loa Loa (eye worm)	PAN domain-containing protein	0.0043	0.0181	0.0181
Loa Loa (eye worm)	PAN domain-containing protein	0.0043	0.0181	0.0181
Mycobacterium ulcerans	lipase LipD	0.0038	0.0154	1
Echinococcus granulosus	histone deacetylase 3	0.1888	1	1
Schistosoma mansoni	voltage-gated potassium channel	0.0011	0.001	0.001
Onchocerca volvulus		0.0043	0.0181	0.0573
Toxoplasma gondii	PAN domain-containing protein	0.0043	0.0181	0.0028
Trypanosoma cruzi	histone deacetylase 1, putative	0.1888	1	1
Plasmodium vivax	histone deacetylase, putative	0.0809	0.4255	0.4166
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0154	0.0154
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0039	0.0155	0.0155
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.1888	1	1
Leishmania major	histone deacetylase, putative	0.0809	0.4255	0.4166
Trichomonas vaginalis	CMGC family protein kinase	0.0054	0.0238	0.0097
Loa Loa (eye worm)	histone deacetylase 11	0.0602	0.3155	0.3155
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0181	0.0181
Leishmania major	histone deacetylase, putative	0.1888	1	1
Brugia malayi	PAN domain containing protein	0.0043	0.0181	0.0181
Loa Loa (eye worm)	hypothetical protein	0.0011	0.001	0.001
Loa Loa (eye worm)	PAN domain-containing protein	0.0043	0.0181	0.0181
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.1888	1	1
Toxoplasma gondii	microneme protein MIC17B	0.0043	0.0181	0.0028
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0011	0.001	0.001
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0154	0.0154
Leishmania major	histone deacetylase, putative	0.0809	0.4255	0.4166
Brugia malayi	PAN domain containing protein	0.0043	0.0181	0.0181
Trypanosoma brucei	protein kinase, putative	0.0054	0.0238	0.0086
Entamoeba histolytica	histone deacetylase, putative	0.1888	1	0.5
Toxoplasma gondii	histone deacetylase HDAC5	0.0602	0.3155	0.3048
Schistosoma mansoni	voltage-gated potassium channel	0.0042	0.0174	0.0174
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0054	0.0238	0.0086
Toxoplasma gondii	microneme protein, putative	0.0043	0.0181	0.0028
Echinococcus granulosus	histone deacetylase 8	0.0602	0.3155	0.3155
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.0154	0.0012
Trypanosoma brucei	histone deacetylase 1	0.1888	1	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0181	0.0181
Brugia malayi	beta-lactamase family protein	0.0038	0.0154	0.0154
Trypanosoma cruzi	histone deacetylase, putative	0.0602	0.3155	0.3048
Toxoplasma gondii	histone deacetylase HDAC2	0.1888	1	1
Toxoplasma gondii	histone deacetylase HDAC1	0.0809	0.4255	0.4166
Toxoplasma gondii	PAN domain-containing protein	0.0043	0.0181	0.0028
Schistosoma mansoni	histone deacetylase hda2	0.0602	0.3155	0.3155
Echinococcus multilocularis	histone deacetylase 3	0.1888	1	1
Echinococcus multilocularis	histone deacetylase 8	0.0602	0.3155	0.3155
Brugia malayi	PAN domain containing protein	0.0043	0.0181	0.0181
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0038	0.0154	0.0154
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.1888	1	1
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0039	0.0155	0.0155
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0038	0.0154	0.0154
Loa Loa (eye worm)	hypothetical protein	0.0213	0.1083	0.1083
Trichomonas vaginalis	esterase, putative	0.0038	0.0154	0.0012
Echinococcus granulosus	histone deacetylase 6	0.0809	0.4255	0.4255
Brugia malayi	PAN domain containing protein	0.0043	0.0181	0.0181
Toxoplasma gondii	microneme protein MIC17A	0.0043	0.0181	0.0028
Giardia lamblia	Histone deacetylase	0.1888	1	1
Trichomonas vaginalis	CMGC family protein kinase	0.0054	0.0238	0.0097
Toxoplasma gondii	1,3(4)-beta-glucanase	0.0043	0.0181	0.0028
Onchocerca volvulus		0.0038	0.0154	0.0487
Brugia malayi	histone deacetylase 11	0.0602	0.3155	0.3155
Onchocerca volvulus		0.0043	0.0181	0.0573
Echinococcus granulosus	voltage gated potassium channel	0.0011	0.001	0.001
Brugia malayi	beta-lactamase	0.0038	0.0154	0.0154
Mycobacterium ulcerans	esterase/lipase LipP	0.0038	0.0154	1
Toxoplasma gondii	PAN domain-containing protein	0.0043	0.0181	0.0028
Trypanosoma brucei	histone deacetylase, putative	0.0809	0.4255	0.4166
Mycobacterium ulcerans	beta-lactamase	0.0038	0.0154	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0244	0.1249	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0154	0.0154
Loa Loa (eye worm)	beta-lactamase	0.0038	0.0154	0.0154
Brugia malayi	MAP kinase sur-1	0.0054	0.0238	0.0238
Trypanosoma cruzi	histone deacetylase, putative	0.0809	0.4255	0.4166
Trypanosoma cruzi	histone deacetylase 1, putative	0.1888	1	1
Toxoplasma gondii	hypothetical protein	0.0043	0.0181	0.0028
Echinococcus multilocularis	histone deacetylase 7	0.0809	0.4255	0.4255
Schistosoma mansoni	voltage-gated potassium channel	0.0042	0.0174	0.0174
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0054	0.0238	0.0086
Echinococcus multilocularis	histone deacetylase 6	0.0809	0.4255	0.4255
Trichomonas vaginalis	CMGC family protein kinase	0.0054	0.0238	0.0097
Echinococcus granulosus	histone deacetylase 1	0.1888	1	1
Trichomonas vaginalis	histone deacetylase, putative	0.1888	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	> 30 mg kg-1	Intraperitoneal dose producing a block of avoidance response in 50% of the rats.	ChEMBL.	6198519
HVA level (ADMET)	= 308 %	Levels of homovanillic acid (HVA) in rat brain 2 hour after an intraperitoneal injection dose	ChEMBL.	6198519
IC50 (binding)	= 695 nmol/l	Concentration inhibiting the specific binding of [3H]-spiroperidol by 50%	ChEMBL.	6198519

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: 173912

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 72129