TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 660.181 | Formula: C31H38ClN5O7S
H donors: 2 H acceptors: 7 LogP: 1.75 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: NC(=O)C[N+]12CC[N+](CC1)(CC2)CCc1ccc2c3c1cccc3N(S2(=O)=O)CC1=C(C(=O)[O-])N2[C@@H]([C@@H]1C)[C@@H](C2=O)[C@H](O)C.[Cl-]
InChi: 1S/C31H37N5O7S.ClH/c1-18-22(29(31(40)41)34-28(18)26(19(2)37)30(34)39)16-33-23-5-3-4-21-20(6-7-24(27(21)23)44(33,42)43)8-9-35-10-13-36(14-11-35,15-12-35)17-25(32)38;/h3-7,18-19,26,28,37H,8-17H2,1-2H3,(H-2,32,38,40,41);1H/t18-,19+,26+,28+,35?,36?;/m0./s1
InChiKey: BRFWKOFAMCKDLC-OZBXVNDPSA-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	hypothetical protein	0.0277	0.1567	0.195
Echinococcus granulosus	polycomb protein SCMH1	0.0046	0.0141	0.007
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0	0.5
Entamoeba histolytica	hypothetical protein	0.0037	0.0088	1
Plasmodium vivax	ataxin-2 like protein, putative	0.0026	0.002	0.5
Loa Loa (eye worm)	hypothetical protein	0.1645	1	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0023	0	0.5
Leishmania major	hypothetical protein, conserved	0.0026	0.002	0.002
Onchocerca volvulus		0.0404	0.2348	0.3206
Loa Loa (eye worm)	tyrosinase 1	0.0404	0.2348	0.2348
Schistosoma mansoni	microtubule-associated protein tau	0.1267	0.7674	1
Brugia malayi	mbt repeat family protein	0.0046	0.0141	0.0141
Trypanosoma cruzi	C-8 sterol isomerase, putative	0.1645	1	1
Brugia malayi	mbt repeat family protein	0.0046	0.0141	0.0141
Schistosoma mansoni	hypothetical protein	0.0162	0.0858	0.1014
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0046	0.0141	0.007
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0	0.5
Brugia malayi	vesicular acetylcholine transporter unc-17	0.1211	0.7324	0.7324
Onchocerca volvulus		0.0404	0.2348	0.3206
Loa Loa (eye worm)	hypothetical protein	0.0841	0.5043	0.5043
Brugia malayi	RNA binding protein	0.0126	0.0634	0.0634
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.002	0.5
Leishmania major	C-8 sterol isomerase-like protein	0.1645	1	1
Trypanosoma brucei	C-8 sterol isomerase, putative	0.1645	1	1
Echinococcus multilocularis	polycomb protein SCMH1	0.0046	0.0141	0.007
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0023	0	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0126	0.0634	0.072
Schistosoma mansoni	tyrosinase precursor	0.0404	0.2348	0.2979
Schistosoma mansoni	tar DNA-binding protein	0.0126	0.0634	0.072
Loa Loa (eye worm)	vesicular acetylcholine transporter unc-17	0.1211	0.7324	0.7324
Entamoeba histolytica	hypothetical protein	0.0037	0.0088	1
Brugia malayi	Hypothetical tyrosinase-like protein C02C2.1 in chromosome III	0.0404	0.2348	0.2348
Schistosoma mansoni	hypothetical protein	0.0162	0.0858	0.1014
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0833	0.4995	0.6469
Echinococcus multilocularis	vesicular acetylcholine transporter	0.1211	0.7324	0.9539
Echinococcus granulosus	tar DNA binding protein	0.0126	0.0634	0.072
Brugia malayi	Common central domain of tyrosinase family protein	0.0404	0.2348	0.2348
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0179	0.0967	0.1158
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0052	0.018	0.018
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0126	0.0634	0.0634
Onchocerca volvulus		0.0404	0.2348	0.3206
Entamoeba histolytica	hypothetical protein	0.0037	0.0088	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0	0.5
Brugia malayi	hypothetical protein	0.0026	0.002	0.002
Onchocerca volvulus		0.0046	0.0141	0.0193
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0052	0.018	0.0121
Onchocerca volvulus		0.0404	0.2348	0.3206
Echinococcus granulosus	microtubule associated protein 2	0.1267	0.7674	1
Brugia malayi	hypothetical protein	0.0037	0.0088	0.0088
Schistosoma mansoni	sex comb on midleg homolog	0.0046	0.0141	0.007
Brugia malayi	RNA recognition motif domain containing protein	0.0126	0.0634	0.0634
Loa Loa (eye worm)	TAR-binding protein	0.0126	0.0634	0.0634
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0	0.5
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0052	0.018	0.0121
Echinococcus granulosus	SAM and MBT domain containing protein	0.0046	0.0141	0.007
Echinococcus multilocularis	tar DNA binding protein	0.0126	0.0634	0.072
Loa Loa (eye worm)	ShTK domain-containing protein	0.0404	0.2348	0.2348
Loa Loa (eye worm)	hypothetical protein	0.0404	0.2348	0.2348
Echinococcus multilocularis	geminin	0.0162	0.0858	0.1014
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0023	0	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0126	0.0634	0.072
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0023	0	0.5
Schistosoma mansoni	tyrosinase precursor	0.0404	0.2348	0.2979
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0046	0.0141	0.007
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0023	0	0.5
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0023	0	0.5
Onchocerca volvulus	Polycomb protein Sfmbt homolog	0.0046	0.0141	0.0193
Brugia malayi	ShTK domain containing protein	0.0404	0.2348	0.2348
Loa Loa (eye worm)	hypothetical protein	0.0404	0.2348	0.2348
Loa Loa (eye worm)	ShTK domain-containing protein	0.0404	0.2348	0.2348
Loa Loa (eye worm)	RNA binding protein	0.0126	0.0634	0.0634
Echinococcus multilocularis	microtubule associated protein 2	0.1267	0.7674	1
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0052	0.018	0.0121
Brugia malayi	Hypothetical tyrosinase-like protein F21C3.2 in chromosome I	0.0404	0.2348	0.2348
Schistosoma mansoni	tar DNA-binding protein	0.0126	0.0634	0.072
Schistosoma mansoni	vesicular acetylcholine transporter	0.1211	0.7324	0.9539
Loa Loa (eye worm)	mbt repeat family protein	0.0046	0.0141	0.0141
Echinococcus granulosus	vesicular acetylcholine transporter	0.1211	0.7324	0.9539
Mycobacterium ulcerans	hypothetical protein	0.0023	0	0.5
Brugia malayi	Hypothetical tyrosinase-like protein C02C2.1 in chromosome III	0.0404	0.2348	0.2348
Brugia malayi	Hypothetical tyrosinase-like protein C02C2.1 in chromosome III	0.0404	0.2348	0.2348
Entamoeba histolytica	hypothetical protein	0.0037	0.0088	1
Echinococcus granulosus	histone acetyltransferase MYST2	0.0052	0.018	0.0121
Schistosoma mansoni	tar DNA-binding protein	0.0126	0.0634	0.072
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0	0.5
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0179	0.0967	0.1158
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0052	0.018	0.0121
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0141	0.0141
Loa Loa (eye worm)	MBCTL1	0.0052	0.018	0.018
Loa Loa (eye worm)	hypothetical protein	0.0026	0.002	0.002
Toxoplasma gondii	LsmAD domain-containing protein	0.0026	0.002	0.5
Loa Loa (eye worm)	hypothetical protein	0.0052	0.018	0.018
Onchocerca volvulus	Vesicular acetylcholine transporter homolog	0.1211	0.7324	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.002	0.5
Brugia malayi	TAR-binding protein	0.0126	0.0634	0.0634
Echinococcus granulosus	geminin	0.0162	0.0858	0.1014
Schistosoma mansoni	sex comb on midleg homolog	0.0046	0.0141	0.007

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 1.77	Susceptibility to hog kidney dehydropeptidase-I.	ChEMBL.	10201828
Lethal dose (ADMET)	> 500 mg kg-1	Lethal dose of the compound defined as as the lowest dose resulting in the death of a single mouse	ChEMBL.	10201828
MIC (functional)	= 0.016 ug ml-1	Antibacterial activity of the compound against Methicillin sensitive Staphylococcus aureus-/+ HSA Fr. V	ChEMBL.	10201828
MIC (functional)	= 0.031 ug ml-1	Effect of 43 mg/mL of Human Serum Albumin, Fraction V (HSA Fr. V) on antimicrobial activity was assessed against Methicillin sensitive Staphylococcus aureus strain MB 2985	ChEMBL.	10201828
MIC (functional)	= 0.17 ug ml-1	In vitro antibacterial activity against PRSP.	ChEMBL.	10201828
MIC (functional)	= 0.7 ug ml-1	In vitro antibacterial activity against MRSA.	ChEMBL.	10201828
MIC (functional)	= 1 ug ml-1	In vitro antibacterial activity against MRCNS.	ChEMBL.	10201828
MIC (functional)	= 4 ug ml-1	Antibacterial activity of the compound against MDREFm	ChEMBL.	10201828
MIC (functional)	= 8 ug ml-1	Antibacterial activity of the compound against VREFs	ChEMBL.	10201828
NOEL (functional)	= 250 mg kg-1	Dose of the compound showing no visible effects (ataxia, somnolence) in two mice	ChEMBL.	10201828

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: 366678
PubChem: 9831086

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 273814