TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 496.167 | Formula: C32H46ClNO
H donors: 1 H acceptors: 1 LogP: 11.82 Rotable bonds: 19
Rule of 5 violations (Lipinski): 1
SMILES: CCCCCCCCCCCCCCCCNc1ccc(cc1)C(=O)C1CC1c1ccc(cc1)Cl
InChi: 1S/C32H46ClNO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24-34-29-22-18-27(19-23-29)32(35)31-25-30(31)26-16-20-28(33)21-17-26/h16-23,30-31,34H,2-15,24-25H2,1H3
InChiKey: RVBUYUAXMADMNF-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
Trichomonas vaginalis	histone deacetylase, putative	0.0252966	0.095447	0.143655
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0285711	0.124505	1
Echinococcus multilocularis	histone deacetylase	0.0227783	0.0730986	0.0730986
Loa Loa (eye worm)	hypoxia-induced factor 1	0.014944	0.00357439	0.00408271
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0861061	0.63509	0.955859
Echinococcus granulosus	histone deacetylase 6	0.0227783	0.0730986	0.0730986
Leishmania major	histone deacetylase, putative	0.0227783	0.0730986	0.765856
Trypanosoma brucei	histone deacetylase, putative	0.0227783	0.0730986	0.587111
Trypanosoma cruzi	histone deacetylase, putative	0.0227783	0.0730986	0.110019
Mycobacterium ulcerans	carbonic anhydrase	0.0832765	0.60998	0.5
Echinococcus granulosus	histone deacetylase 7	0.0227783	0.0730986	0.0730986
Loa Loa (eye worm)	hypothetical protein	0.0393274	0.219961	0.251242
Echinococcus multilocularis	histone deacetylase 6	0.023711	0.0813754	0.0813754
Trypanosoma brucei	carbonic anhydrase-like protein	0.0210551	0.0578064	0.464287
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0285711	0.124505	0.124505
Brugia malayi	histone deacetylase 3 (HD3)	0.0252966	0.095447	0.143655
Loa Loa (eye worm)	phosphatidylinositol 3	0.0252662	0.0951774	0.108713
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0252966	0.095447	0.143655
Trypanosoma cruzi	histone deacetylase, putative	0.0227783	0.0730986	0.110019
Entamoeba histolytica	histone deacetylase, putative	0.0252966	0.095447	0.143655
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0252662	0.0951774	0.143249
Echinococcus multilocularis	histone deacetylase 7	0.0227783	0.0730986	0.0730986
Mycobacterium leprae	Probable transmembrane transport protein	0.0319858	0.154809	0.5
Leishmania major	carbonic anhydrase-like protein	0.0210551	0.0578064	0.605639
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0210551	0.0578064	0.0870029
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0210551	0.0578064	0.0578064
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0538686	0.349005	1
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0378148	0.206538	0.310855
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0252966	0.095447	0.143655
Echinococcus granulosus	histone deacetylase 6	0.023711	0.0813754	0.0813754
Loa Loa (eye worm)	hypothetical protein	0.0500835	0.315414	0.36027
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0285711	0.124505	0.18739
Loa Loa (eye worm)	histone deacetylase 1	0.0252966	0.095447	0.109021
Leishmania major	histone deacetylase, putative	0.0227783	0.0730986	0.765856
Schistosoma mansoni	histone deacetylase	0.0252966	0.095447	0.095447
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0210551	0.0578064	0.0870029
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.127226	1	1
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0285711	0.124505	0.18739
Leishmania major	histone deacetylase, putative	0.0252966	0.095447	1
Giardia lamblia	Histone deacetylase	0.0252966	0.095447	0.217933
Brugia malayi	hypoxia-induced factor 1	0.014944	0.00357439	0.00537972
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0678985	0.47351	0.712668
Loa Loa (eye worm)	histone deacetylase 3	0.0252966	0.095447	0.109021
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0500835	0.315414	0.474722
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0894109	0.664419	1
Brugia malayi	histone deacetylase 1 (HD1)	0.0252966	0.095447	0.143655
Brugia malayi	Histone deacetylase family protein	0.0227783	0.0730986	0.110019
Schistosoma mansoni	histone deacetylase	0.0252966	0.095447	0.095447
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0210551	0.0578064	0.0660271
Leishmania major	histone deacetylase, putative	0.0252966	0.095447	1
Onchocerca volvulus	Putative sulfate transporter	0.0276377	0.116223	0.5
Trypanosoma cruzi	histone deacetylase, putative	0.0227783	0.0730986	0.110019
Toxoplasma gondii	histone deacetylase HDAC3	0.0252966	0.095447	1
Trichomonas vaginalis	histone deacetylase, putative	0.0252966	0.095447	0.143655
Trichomonas vaginalis	conserved hypothetical protein	0.0832765	0.60998	0.918066
Toxoplasma gondii	histone deacetylase HDAC2	0.0252966	0.095447	1
Echinococcus multilocularis	histone deacetylase 6	0.0227783	0.0730986	0.0730986
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0894109	0.664419	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0210551	0.0578064	0.0870029
Loa Loa (eye worm)	hypothetical protein	0.0252966	0.095447	0.109021
Echinococcus granulosus	histone deacetylase 3	0.0252966	0.095447	0.095447
Loa Loa (eye worm)	hypothetical protein	0.0161988	0.0147103	0.0168022
Trichomonas vaginalis	histone deacetylase, putative	0.0252966	0.095447	0.143655
Echinococcus granulosus	carbonic anhydrase II	0.0210551	0.0578064	0.0578064
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.0285711	0.124505	0.18739
Brugia malayi	Histone deacetylase family protein	0.0227783	0.0730986	0.110019
Echinococcus multilocularis	histone deacetylase 1	0.0252966	0.095447	0.095447
Plasmodium falciparum	histone deacetylase, putative	0.0227783	0.0730986	0.765856
Trypanosoma brucei	histone deacetylase 3	0.0227783	0.0730986	0.587111
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0500835	0.315414	0.315414
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0894109	0.664419	1
Entamoeba histolytica	hypothetical protein	0.075381	0.539913	0.81261
Echinococcus multilocularis	histone deacetylase 3	0.0252966	0.095447	0.095447
Echinococcus granulosus	histone deacetylase 6	0.0227783	0.0730986	0.0730986
Echinococcus granulosus	histone deacetylase	0.0227783	0.0730986	0.0730986
Schistosoma mansoni	histone deacetylase 4 5	0.0227783	0.0730986	0.0730986
Plasmodium vivax	histone deacetylase 2, putative	0.0227783	0.0730986	0.765856
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.075381	0.539913	0.81261
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0894109	0.664419	1
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0360536	0.190909	0.287332
Plasmodium falciparum	histone deacetylase 2	0.0227783	0.0730986	0.765856
Trichomonas vaginalis	histone deacetylase, putative	0.0252966	0.095447	0.143655
Onchocerca volvulus		0.0276377	0.116223	0.5
Brugia malayi	Histone deacetylase 1	0.0252966	0.095447	0.143655
Loa Loa (eye worm)	histone deacetylase	0.0227783	0.0730986	0.0834941
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0678985	0.47351	0.712668
Schistosoma mansoni	histone deacetylase hda2	0.023711	0.0813754	0.0813754
Trichomonas vaginalis	histone deacetylase, putative	0.0252966	0.095447	0.143655
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0210551	0.0578064	0.0870029
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.127226	1	1
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0285711	0.124505	0.18739
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0500835	0.315414	0.315414
Loa Loa (eye worm)	histone deacetylase 7A	0.0227783	0.0730986	0.0834941
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0285711	0.124505	0.18739
Trypanosoma brucei	histone deacetylase 4	0.0227783	0.0730986	0.587111
Trichomonas vaginalis	histone deacetylase, putative	0.0252966	0.095447	0.143655
Trypanosoma cruzi	histone deacetylase 1, putative	0.0252966	0.095447	0.143655
Toxoplasma gondii	histone deacetylase HDAC1	0.0227783	0.0730986	0.765856
Plasmodium vivax	histone deacetylase 1, putative	0.0252966	0.095447	1
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0285711	0.124505	0.18739
Echinococcus multilocularis	histone deacetylase 6	0.0227783	0.0730986	0.0730986
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0252966	0.095447	0.143655
Plasmodium vivax	histone deacetylase, putative	0.0227783	0.0730986	0.765856
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0285711	0.124505	0.18739
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0894109	0.664419	1
Mycobacterium tuberculosis	Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase)	0.0359805	0.19026	0.0844636
Mycobacterium tuberculosis	Beta-carbonic anhydrase	0.0792817	0.574529	1
Echinococcus multilocularis	carbonic anhydrase II	0.0210551	0.0578064	0.0578064
Plasmodium falciparum	histone deacetylase 1	0.0252966	0.095447	1
Loa Loa (eye worm)	carbonic anhydrase 3	0.0210551	0.0578064	0.0660271
Trichomonas vaginalis	conserved hypothetical protein	0.0832765	0.60998	0.918066
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0894109	0.664419	1
Schistosoma mansoni	histone deacetylase 4 5	0.0227783	0.0730986	0.0730986
Brugia malayi	hypothetical protein	0.0161988	0.0147103	0.02214
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0210551	0.0578064	0.0578064
Echinococcus granulosus	histone deacetylase 1	0.0252966	0.095447	0.095447
Trypanosoma cruzi	histone deacetylase 1, putative	0.0252966	0.095447	0.143655
Loa Loa (eye worm)	phosphatidylinositol 3	0.113196	0.875494	1
Trypanosoma brucei	histone deacetylase 1	0.0252966	0.095447	0.766608
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0894109	0.664419	1
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.127226	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 4.57 ug ml-1	Antimalarial activity against Plasmodium falciparum 3D7 assessed as radiolabeled hypoxanthine uptake after 48 hrs by scintillation counting	ChEMBL.	21041091
MIC (functional)		Antimicrobial activity against Mycobacterium tuberculosis H37Rv after 30 days by agar microdilution method	ChEMBL.	21041091
MIC (functional)	= 50 ug ml-1	Antimalarial activity against Plasmodium falciparum 3D7 assessed as maturation of schizonts after 24 to 32 hrs by microdilution method	ChEMBL.	21041091

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23	21041091

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: CHEMBL1290646

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1258852