TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 525.487 | Formula: C27H28INS
H donors: 0 H acceptors: 0 LogP: 8.76 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: Cc1ccc(cc1)Sc1c[n+](CCCCCc2ccccc2)c2c(c1)cccc2.[I-]
InChi: 1S/C27H28NS.HI/c1-22-15-17-25(18-16-22)29-26-20-24-13-7-8-14-27(24)28(21-26)19-9-3-6-12-23-10-4-2-5-11-23;/h2,4-5,7-8,10-11,13-18,20-21H,3,6,9,12,19H2,1H3;1H/q+1;/p-1
InChiKey: RVMFEBPIIRXMRW-UHFFFAOYSA-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
Mycobacterium tuberculosis	Conserved protein	0.0023	0.0133	0.0388
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0023	0.0133	0.0133
Echinococcus multilocularis	tumor protein p63	0.0273	0.6016	0.6016
Trichomonas vaginalis	penicillin-binding protein, putative	0.0023	0.0133	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0133	0.0302
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0027	0.0219	0.0219
Mycobacterium ulcerans	esterase/lipase LipP	0.0023	0.0133	0.3944
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0205	0.4412	1
Brugia malayi	calpain family protein 1	0.0057	0.0928	0.2103
Loa Loa (eye worm)	transcription factor SMAD2	0.0186	0.3967	0.8992
Loa Loa (eye worm)	cytochrome P450 family protein	0.0074	0.1318	0.2988
Trypanosoma cruzi	PAB1-binding protein , putative	0.006	0.0993	1
Loa Loa (eye worm)	CYP4Cod1	0.0031	0.0314	0.0712
Schistosoma mansoni	tar DNA-binding protein	0.0053	0.0839	0.0839
Loa Loa (eye worm)	cytochrome P450 family protein	0.0031	0.0314	0.0712
Trypanosoma cruzi	hypothetical protein, conserved	0.0023	0.0133	0.1339
Brugia malayi	calpain family protein 1	0.0057	0.0928	0.2103
Brugia malayi	Cytochrome P450 family protein	0.0018	0.0015	0.0034
Trichomonas vaginalis	D-aminoacylase, putative	0.0023	0.0133	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0065	0.1116	0.1116
Mycobacterium ulcerans	hypothetical protein	0.0023	0.0133	0.3944
Loa Loa (eye worm)	calpain family protein 1	0.0057	0.0928	0.2103
Schistosoma mansoni	cytochrome P450	0.0018	0.0015	0.0015
Trypanosoma brucei	hypothetical protein, conserved	0.0023	0.0133	0.1339
Brugia malayi	latrophilin 2 splice variant baaae	0.014	0.2886	0.6542
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0018	0.0015	0.0151
Plasmodium falciparum	ataxin-2 like protein, putative	0.006	0.0993	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0065	0.1116	0.1116
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0065	0.1116	0.1116
Echinococcus granulosus	tumor protein p63	0.0273	0.6016	0.6016
Brugia malayi	RNA recognition motif domain containing protein	0.0053	0.0839	0.1902
Brugia malayi	Cytochrome P450 family protein	0.0031	0.0314	0.0712
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0023	0.0133	0.0302
Echinococcus multilocularis	GPCR, family 2	0.0065	0.1116	0.1116
Leishmania major	cytochrome p450-like protein	0.0018	0.0015	0.0151
Loa Loa (eye worm)	cytochrome P450 family protein	0.0031	0.0314	0.0712
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0023	0.0133	0.0133
Toxoplasma gondii	cytochrome p450 superfamily protein	0.0018	0.0015	0.0151
Schistosoma mansoni	hypothetical protein	0.0065	0.1116	0.1116
Trichomonas vaginalis	D-aminoacylase, putative	0.0023	0.0133	1
Mycobacterium leprae	Probable lipase LipE	0.0023	0.0133	1
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0928	0.2103
Loa Loa (eye worm)	hypothetical protein	0.004	0.053	0.1201
Schistosoma mansoni	hypothetical protein	0.0065	0.1116	0.1116
Trypanosoma brucei	Lanosterol 14-alpha demethylase	0.0018	0.0015	0.0151
Trichomonas vaginalis	D-aminoacylase, putative	0.0023	0.0133	1
Onchocerca volvulus		0.004	0.053	1
Plasmodium vivax	hypothetical protein, conserved	0.0023	0.0133	0.1339
Schistosoma mansoni	cellular tumor antigen P53	0.004	0.053	0.053
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0023	0.0133	0.0388
Toxoplasma gondii	LsmAD domain-containing protein	0.006	0.0993	1
Schistosoma mansoni	hypothetical protein	0.0027	0.0219	0.0219
Mycobacterium tuberculosis	Probable hydrolase	0.0023	0.0133	0.0388
Schistosoma mansoni	tar DNA-binding protein	0.0053	0.0839	0.0839
Brugia malayi	RNA binding protein	0.0053	0.0839	0.1902
Entamoeba histolytica	hypothetical protein	0.0059	0.0984	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0023	0.0133	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0148	0.306	1
Echinococcus granulosus	tar DNA binding protein	0.0053	0.0839	0.0839
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0065	0.1116	0.2529
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0205	0.4412	1
Mycobacterium tuberculosis	Probable lipase LipD	0.0023	0.0133	0.0388
Loa Loa (eye worm)	hypothetical protein	0.014	0.2886	0.6542
Entamoeba histolytica	hypothetical protein	0.0059	0.0984	1
Trypanosoma brucei	cytochrome P450, putative	0.0031	0.0314	0.3163
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0023	0.0133	0.0388
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0059	0.0984	0.0984
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0023	0.0133	0.0133
Brugia malayi	cytochrome P450	0.0018	0.0015	0.0034
Leishmania major	hypothetical protein, conserved	0.006	0.0993	1
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0928	0.2103
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0133	0.0302
Loa Loa (eye worm)	hypothetical protein	0.004	0.053	0.1201
Brugia malayi	beta-lactamase family protein	0.0023	0.0133	0.0302
Plasmodium vivax	ataxin-2 like protein, putative	0.006	0.0993	1
Loa Loa (eye worm)	hypothetical protein	0.0205	0.4412	1
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0018	0.0015	0.0151
Leishmania major	cytochrome p450-like protein	0.0031	0.0314	0.3163
Brugia malayi	Cytochrome P450 family protein	0.0031	0.0314	0.0712
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0133	0.0302
Mycobacterium tuberculosis	Conserved protein	0.0023	0.0133	0.0388
Echinococcus granulosus	calpain A	0.006	0.0996	0.0996
Echinococcus granulosus	beta LACTamase domain containing family member	0.0023	0.0133	0.0133
Mycobacterium tuberculosis	Probable esterase LipL	0.0023	0.0133	0.0388
Mycobacterium tuberculosis	Conserved protein	0.0023	0.0133	0.0388
Plasmodium falciparum	ataxin-2 like protein, putative	0.006	0.0993	1
Brugia malayi	hypothetical protein	0.006	0.0993	0.2252
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0027	0.0219	0.0219
Mycobacterium ulcerans	lipase LipD	0.0023	0.0133	0.3944
Brugia malayi	Latrophilin receptor protein 2	0.0065	0.1116	0.2529
Brugia malayi	hypothetical protein	0.0039	0.0496	0.1124
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0133	0.0302
Brugia malayi	hypothetical protein	0.0059	0.0984	0.223
Loa Loa (eye worm)	hypothetical protein	0.004	0.053	0.1202
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0023	0.0133	0.0388
Schistosoma mansoni	hypothetical protein	0.0065	0.1116	0.1116
Loa Loa (eye worm)	hypothetical protein	0.006	0.0993	0.2252
Echinococcus granulosus	cytochrome P450 2K1	0.0018	0.0015	0.0015
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.006	0.0996	0.0996
Schistosoma mansoni	tar DNA-binding protein	0.0053	0.0839	0.0839
Trichomonas vaginalis	esterase, putative	0.0023	0.0133	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0065	0.1116	0.1116
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0059	0.0984	0.0984
Brugia malayi	MH2 domain containing protein	0.0186	0.3967	0.8992
Echinococcus multilocularis	calpain A	0.006	0.0996	0.0996
Loa Loa (eye worm)	beta-lactamase	0.0023	0.0133	0.0302
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0031	0.0314	1
Echinococcus granulosus	GPCR family 2	0.0065	0.1116	0.1116
Schistosoma mansoni	tar DNA-binding protein	0.0053	0.0839	0.0839
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0023	0.0133	0.0302
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0205	0.4412	1
Echinococcus multilocularis	calpain family protein 1, d	0.004	0.053	0.053
Loa Loa (eye worm)	calpain family protein 1	0.004	0.053	0.1201
Loa Loa (eye worm)	MH2 domain-containing protein	0.0186	0.3967	0.8992
Trypanosoma cruzi	cytochrome p450-like protein, putative	0.0018	0.0015	0.0151
Echinococcus multilocularis		0.0018	0.0015	0.0015
Trypanosoma brucei	PAB1-binding protein , putative	0.006	0.0993	1
Echinococcus multilocularis	tar DNA binding protein	0.0053	0.0839	0.0839
Loa Loa (eye worm)	RNA binding protein	0.0053	0.0839	0.1902
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.006	0.0996	0.0996
Schistosoma mansoni	hypothetical protein	0.0065	0.1116	0.1116
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0133	0.0302
Brugia malayi	beta-lactamase	0.0023	0.0133	0.0302
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0023	0.0133	0.3944
Trypanosoma cruzi	PAB1-binding protein , putative	0.006	0.0993	1
Leishmania major	cytochrome p450-like protein	0.0018	0.0015	0.0151
Schistosoma mansoni	hypothetical protein	0.014	0.2886	0.2886
Schistosoma mansoni	hypothetical protein	0.0018	0.0015	0.0015
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0057	0.0928	0.0928
Brugia malayi	TAR-binding protein	0.0053	0.0839	0.1902
Entamoeba histolytica	hypothetical protein	0.0059	0.0984	1
Schistosoma mansoni	tar DNA-binding protein	0.0053	0.0839	0.0839
Echinococcus granulosus	family C2 unassigned peptidase C02 family	0.006	0.0996	0.0996
Trypanosoma cruzi	hypothetical protein, conserved	0.0023	0.0133	0.1339
Trypanosoma cruzi	cytochrome P450, putative	0.0031	0.0314	0.3163
Schistosoma mansoni	hypothetical protein	0.0059	0.0984	0.0984
Echinococcus multilocularis	family C2 unassigned peptidase (C02 family)	0.006	0.0996	0.0996
Toxoplasma gondii	ABC1 family protein	0.0023	0.0133	0.1339
Trypanosoma cruzi	cytochrome P450, putative	0.0031	0.0314	0.3163
Leishmania major	hypothetical protein, conserved	0.0023	0.0133	0.1339
Loa Loa (eye worm)	hypothetical protein	0.0065	0.1116	0.2529
Brugia malayi	beta-lactamase family protein	0.0023	0.0133	0.0302
Onchocerca volvulus		0.004	0.053	0.9981
Loa Loa (eye worm)	cytochrome P450	0.0018	0.0015	0.0034
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0053	0.0839	0.1902
Mycobacterium leprae	conserved hypothetical protein	0.0023	0.0133	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0065	0.1116	0.2529
Schistosoma mansoni	transcription factor LCR-F1	0.0059	0.0984	0.0984
Mycobacterium ulcerans	beta-lactamase	0.0023	0.0133	0.3944
Loa Loa (eye worm)	TAR-binding protein	0.0053	0.0839	0.1902
Mycobacterium tuberculosis	Probable lipase LipE	0.0023	0.0133	0.0388
Entamoeba histolytica	hypothetical protein	0.0059	0.0984	1
Leishmania major	lanosterol 14-alpha-demethylase, putative	0.0018	0.0015	0.0151
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0133	0.0302
Brugia malayi	Cytochrome P450 family protein	0.0074	0.1318	0.2988

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 1.2 ug ml-1	Antimicrobial activity against Cryptococcus neoformans ATCC 90113 by alamar blue assay	ChEMBL.	21402432
IC50 (functional)	= 20 ug ml-1	Antimicrobial activity against Candida albicans ATCC 90028 by alamar blue assay	ChEMBL.	21402432
MFC (functional)	= 5 ug ml-1	Antimicrobial activity against Cryptococcus neoformans ATCC 90113 by CLSI method	ChEMBL.	21402432
MFC (functional)	> 20 ug ml-1	Antimicrobial activity against Candida albicans ATCC 90028 by CLSI method	ChEMBL.	21402432
MIC (functional)	= 2.5 ug ml-1	Antimicrobial activity against Cryptococcus neoformans ATCC 90113 by CLSI method	ChEMBL.	21402432
MIC (functional)	> 20 ug ml-1	Antimicrobial activity against Candida albicans ATCC 90028 by CLSI method	ChEMBL.	21402432

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Cryptococcus neoformans	ChEMBL23	21402432

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: CHEMBL1773635

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 1514886