TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 471.839 | Formula: C20H24BrClN2O2S
H donors: 2 H acceptors: 2 LogP: 4.7 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Brc1ccc(s1)C(=O)C1CCN(CC1)[C@@H]1Cc2c(N)cccc2C[C@H]1O.Cl
InChi: 1S/C20H23BrN2O2S.ClH/c21-19-5-4-18(26-19)20(25)12-6-8-23(9-7-12)16-11-14-13(10-17(16)24)2-1-3-15(14)22;/h1-5,12,16-17,24H,6-11,22H2;1H/t16-,17-;/m1./s1
InChiKey: OQAFJWWCZFDIHH-GBNZRNLASA-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

Species	Target name	Source	Bibliographic reference
Cavia porcellus	Sigma-1 receptor	Starlite/ChEMBL	References
Torpedo californica	Vesicular acetylcholine transporter	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trypanosoma cruzi	C-8 sterol isomerase, putative	Get druggable targets OG5_131051	All targets in OG5_131051
Candida albicans	sterol C8-C7 isomerase	Get druggable targets OG5_131051	All targets in OG5_131051
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131051	All targets in OG5_131051
Onchocerca volvulus	Vesicular acetylcholine transporter homolog	Get druggable targets OG5_133283	All targets in OG5_133283
Trypanosoma brucei	C-8 sterol isomerase, putative	Get druggable targets OG5_131051	All targets in OG5_131051
Schistosoma mansoni	vesicular acetylcholine transporter	Get druggable targets OG5_133283	All targets in OG5_133283
Loa Loa (eye worm)	vesicular acetylcholine transporter unc-17	Get druggable targets OG5_133283	All targets in OG5_133283
Leishmania mexicana	C-8 sterol isomerase-like protein	Get druggable targets OG5_131051	All targets in OG5_131051
Leishmania donovani	C-8 sterol isomerase-like protein	Get druggable targets OG5_131051	All targets in OG5_131051
Candida albicans	sterol C8-C7 isomerase	Get druggable targets OG5_131051	All targets in OG5_131051
Brugia malayi	vesicular acetylcholine transporter unc-17	Get druggable targets OG5_133283	All targets in OG5_133283
Echinococcus multilocularis	vesicular acetylcholine transporter	Get druggable targets OG5_133283	All targets in OG5_133283
Leishmania braziliensis	C-8 sterol isomerase-like protein	Get druggable targets OG5_131051	All targets in OG5_131051
Echinococcus granulosus	vesicular acetylcholine transporter	Get druggable targets OG5_133283	All targets in OG5_133283
Trypanosoma congolense	C-8 sterol isomerase, putative	Get druggable targets OG5_131051	All targets in OG5_131051
Leishmania major	C-8 sterol isomerase-like protein	Get druggable targets OG5_131051	All targets in OG5_131051
Trypanosoma congolense	C-8 sterol isomerase, putative	Get druggable targets OG5_131051	All targets in OG5_131051
Trypanosoma brucei gambiense	C-8 sterol isomerase, putative	Get druggable targets OG5_131051	All targets in OG5_131051
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131051	All targets in OG5_131051
Brugia malayi	ERG2 and Sigma1 receptor like protein	Get druggable targets OG5_131051	All targets in OG5_131051
Leishmania infantum	C-8 sterol isomerase-like protein	Get druggable targets OG5_131051	All targets in OG5_131051
Schistosoma japonicum	ko:K08155 MFS transporter, DHA1 family, solute carrier family 18 (vesicular, putative	Get druggable targets OG5_133283	All targets in OG5_133283

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Onchocerca volvulus		Vesicular acetylcholine transporter	515 aa	456 aa	53.1 %
Loa Loa (eye worm)	abnormal catecholamine distribution protein 1	Vesicular acetylcholine transporter	515 aa	427 aa	38.6 %
Brugia malayi	Abnormal catecholamine distribution protein 1	Vesicular acetylcholine transporter	515 aa	431 aa	37.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0052	0.0871	0.0851
Mycobacterium ulcerans	hypothetical protein	0.0027	0.0388	1
Plasmodium vivax	acyl-CoA synthetase, putative	0.002	0.0257	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0027	0.0388	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0052	0.0871	0.0851
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.0388	0.0434
Mycobacterium tuberculosis	Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0008	0.0021	0.0546
Brugia malayi	MH2 domain containing protein	0.0135	0.2484	0.2914
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.0388	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0135	0.2484	0.2914
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0019	0.0236	0.6071
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.0388	0.0434
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0009	0.0047	0.0026
Echinococcus granulosus	mothers against decapentaplegic 5	0.0009	0.0047	0.0026
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0008	0.0021	0.0546
Schistosoma mansoni	smad1 5 8 and	0.0009	0.0047	0.0051
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0008	0.0021	0.0546
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0009	0.0047	0.0026
Trypanosoma brucei	C-8 sterol isomerase, putative	0.0445	0.8473	1
Trypanosoma cruzi	C-8 sterol isomerase, putative	0.0445	0.8473	1
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0027	0.0388	1
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0009	0.0047	0.0051
Loa Loa (eye worm)	hypothetical protein	0.0227	0.4266	0.5023
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.0388	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0052	0.0871	0.1005
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0027	0.0388	1
Brugia malayi	Smad1	0.0009	0.0047	0.003
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0027	0.0388	1
Brugia malayi	MH2 domain containing protein	0.0009	0.0047	0.003
Brugia malayi	ERG2 and Sigma1 receptor like protein	0.0445	0.8473	1
Brugia malayi	MH1 domain containing protein	0.0009	0.0047	0.003
Schistosoma mansoni	Smad4	0.0009	0.0047	0.0051
Loa Loa (eye worm)	transcription factor SMAD2	0.0135	0.2484	0.2914
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0388	0.0434
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0027	0.0388	1
Mycobacterium tuberculosis	Probable peptide synthetase Nrp (peptide synthase)	0.0008	0.0021	0.0546
Onchocerca volvulus	Vesicular acetylcholine transporter homolog	0.0267	0.5035	1
Toxoplasma gondii	Acetyl-coenzyme A synthetase 2, putative	0.0008	0.0021	0.5
Echinococcus multilocularis	Smad4	0.0009	0.0047	0.0026
Leishmania major	4-coumarate:coa ligase-like protein	0.0027	0.0388	0.0434
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.0871	0.1695
Mycobacterium tuberculosis	Peptide synthetase MbtE (peptide synthase)	0.0008	0.0021	0.0546
Loa Loa (eye worm)	hypothetical protein	0.0445	0.8473	1
Schistosoma mansoni	smad1 5 8 and	0.0009	0.0047	0.0051
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0027	0.0388	1
Mycobacterium tuberculosis	Peptide synthetase MbtF (peptide synthase)	0.0008	0.0021	0.0546
Leishmania major	C-8 sterol isomerase-like protein	0.0445	0.8473	1
Schistosoma mansoni	smad1 5 8 and	0.0009	0.0047	0.0051
Schistosoma mansoni	smad	0.0009	0.0047	0.0051
Echinococcus multilocularis	smad	0.0009	0.0047	0.0026
Loa Loa (eye worm)	hypothetical protein	0.002	0.0257	0.0279
Leishmania major	4-coumarate:coa ligase-like protein	0.0027	0.0388	0.0434
Mycobacterium tuberculosis	P-hydroxybenzoyl-AMP ligase FadD22	0.0008	0.0021	0.0546
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.0388	0.0434
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.002	0.0257	0.6617
Brugia malayi	MH2 domain containing protein	0.0009	0.0047	0.003
Leishmania major	4-coumarate:coa ligase-like protein	0.0027	0.0388	0.0434
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.002	0.0257	0.5
Loa Loa (eye worm)	Smad1	0.0009	0.0047	0.003
Loa Loa (eye worm)	hypothetical protein	0.002	0.0257	0.0279
Schistosoma mansoni	vesicular acetylcholine transporter	0.0267	0.5035	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0009	0.0047	0.003
Echinococcus granulosus	smad	0.0009	0.0047	0.0026
Loa Loa (eye worm)	hypothetical protein	0.002	0.0257	0.0279
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0027	0.0388	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.002	0.0257	0.6421
Toxoplasma gondii	propionate-CoA ligase	0.0008	0.0021	0.5
Loa Loa (eye worm)	hypothetical protein	0.002	0.0257	0.0279
Echinococcus granulosus	vesicular acetylcholine transporter	0.0267	0.5035	0.5024
Loa Loa (eye worm)	hypothetical protein	0.002	0.0257	0.0279
Echinococcus granulosus	Smad4	0.0009	0.0047	0.0026
Entamoeba histolytica	acyl-coA synthetase, putative	0.0027	0.0388	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0388	0.0434
Mycobacterium tuberculosis	Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase)	0.0008	0.0021	0.0546
Echinococcus multilocularis	vesicular acetylcholine transporter	0.0267	0.5035	0.5024
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0019	0.0236	0.6071
Brugia malayi	vesicular acetylcholine transporter unc-17	0.0267	0.5035	0.5932
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.0871	0.1695
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0008	0.0021	0.0546
Onchocerca volvulus		0.0027	0.0388	0.0732
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0052	0.0871	0.1005
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0052	0.0871	0.0851
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0388	0.0434
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0019	0.0236	0.6071
Trichomonas vaginalis	antibiotic synthetase, putative	0.0008	0.0021	0.5
Mycobacterium tuberculosis	Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase	0.0008	0.0021	0.0546
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0019	0.0236	0.6071
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0027	0.0388	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0027	0.0388	1
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0009	0.0047	0.0026
Toxoplasma gondii	AMP-binding enzyme domain-containing protein	0.0008	0.0021	0.5
Loa Loa (eye worm)	MH1 domain-containing protein	0.0009	0.0047	0.003
Loa Loa (eye worm)	vesicular acetylcholine transporter unc-17	0.0267	0.5035	0.5932
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0008	0.0021	0.0546
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.0388	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0052	0.0871	0.0851
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.0871	0.1695
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0027	0.0388	1
Trichomonas vaginalis	antibiotic synthetase, putative	0.0008	0.0021	0.5
Plasmodium falciparum	acyl-CoA synthetase	0.002	0.0257	1
Brugia malayi	MH1 domain containing protein	0.0009	0.0047	0.003

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 0.41 nM	Displacement of [3H]vesamicol from VAChT in Torpedo californica cholinergic synaptic vesicles	ChEMBL.	20218624
Ki (binding)	= 1000 nM	Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane homogenates after 90 mins by liquid scintillation counting	ChEMBL.	20218624

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: CHEMBL1204042

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1182904