TDR Targets

Basic information

Technical information

TDR Targets ID: 1289994
Name: (6-bromo-3-butyl-2-methylquinolin-4-yl)sulfan ylmethanediamine hydrochloride
MW: 390.769 | Formula: C15H21BrClN3S
H donors: 2 H acceptors: 1 LogP: 4.85 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CCCCc1c(C)nc2c(c1SC(N)N)cc(cc2)Br.Cl
InChi: 1S/C15H20BrN3S.ClH/c1-3-4-5-11-9(2)19-13-7-6-10(16)8-12(13)14(11)20-15(17)18;/h6-8,15H,3-5,17-18H2,1-2H3;1H
InChiKey: CFLDNTLWUXERPR-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

(6-bromo-3-butyl-2-methyl-4-quinolyl)sulfanylmethanediamine hydrochloride
[(6-bromo-3-butyl-2-methyl-4-quinolyl)thio]methanediamine hydrochloride
[amino-[(6-bromo-3-butyl-2-methyl-4-quinolyl)thio]methyl]amine hydrochloride
(6-bromo-3-butyl-2-methyl-quinolin-4-yl)sulfanylmethanediamine hydrochloride
MLS000713008
SMR000282775

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	ataxin 2	Starlite/ChEMBL	No references
Homo sapiens	polymerase (DNA directed) iota	Starlite/ChEMBL	No references

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
Echinococcus multilocularis	lamin	0.0026	0.0803	0.0803
Schistosoma mansoni	DNA topoisomerase II	0.0031	0.1103	0.1103
Leishmania major	DNA polymerase kappa, putative	0.0023	0.0622	0.0358
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.1082	0.1662
Entamoeba histolytica	hypothetical protein	0.011	0.6204	1
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0023	0.0622	0.0622
Mycobacterium leprae	Probable DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase)	0.0045	0.2041	0.5
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.0622	0.1206
Schistosoma mansoni	intermediate filament proteins	0.0026	0.0803	0.0803
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0622	0.1206
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0622	0.1206
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.2254	0.2254
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0622	0.1206
Trypanosoma brucei	PAB1-binding protein , putative	0.003	0.1082	0.2395
Echinococcus multilocularis	DNA topoisomerase 2 alpha	0.0031	0.1103	0.1103
Mycobacterium ulcerans	DNA gyrase subunit B	0.0132	0.7606	1
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0023	0.0622	0.0622
Loa Loa (eye worm)	TOPoisomerase family member	0.0031	0.1103	0.4843
Giardia lamblia	DNA topoisomerase II	0.0027	0.0837	1
Schistosoma mansoni	lamin	0.0026	0.0803	0.0803
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.0622	0.0358
Trypanosoma brucei	DNA polymerase eta, putative	0.0023	0.0622	0.1206
Loa Loa (eye worm)	hypothetical protein	0.003	0.1082	0.4752
Entamoeba histolytica	hypothetical protein	0.011	0.6204	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.2254	0.2254
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.1082	0.1662
Loa Loa (eye worm)	intermediate filament protein	0.0026	0.0803	0.3501
Echinococcus granulosus	lamin dm0	0.0026	0.0803	0.0803
Echinococcus multilocularis	musashi	0.0026	0.0803	0.0803
Toxoplasma gondii	DNA topoisomerase 2, putative	0.0031	0.1103	0.0069
Brugia malayi	ImpB/MucB/SamB family protein	0.0023	0.0622	0.0972
Schistosoma mansoni	transcription factor LCR-F1	0.011	0.6204	0.6204
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0023	0.0622	0.2691
Echinococcus granulosus	dna polymerase kappa	0.0023	0.0622	0.0622
Trichomonas vaginalis	DNA topoisomerase II, putative	0.0031	0.1103	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0772	0.3363
Trypanosoma brucei	unspecified product	0.0023	0.0622	0.1206
Toxoplasma gondii	ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein	0.0076	0.4025	1
Onchocerca volvulus	DNA topoisomerase 2 homolog	0.0031	0.1103	1
Schistosoma mansoni	hypothetical protein	0.011	0.6204	0.6204
Leishmania major	hypothetical protein, conserved	0.003	0.1082	0.1662
Entamoeba histolytica	hypothetical protein	0.011	0.6204	1
Chlamydia trachomatis	DNA gyrase subunit B	0.0132	0.7606	1
Trypanosoma brucei	DNA topoisomerase ii	0.0076	0.4025	1
Echinococcus multilocularis	lamin dm0	0.0026	0.0803	0.0803
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.0622	0.1206
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0622	0.1206
Echinococcus multilocularis	dna polymerase kappa	0.0023	0.0622	0.0622
Entamoeba histolytica	DNA topoisomerase II, putative	0.0031	0.1103	0.0861
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0023	0.0622	0.0622
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0023	0.0622	0.0358
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0049	0.2254	1
Onchocerca volvulus	DNA topoisomerase 2 homolog	0.0031	0.1103	1
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0023	0.0622	0.0622
Echinococcus multilocularis	dna polymerase eta	0.0023	0.0622	0.0622
Brugia malayi	hypothetical protein	0.002	0.0387	0.0591
Plasmodium falciparum	DNA topoisomerase 2	0.0031	0.1103	0.0031
Plasmodium falciparum	DNA gyrase subunit B	0.0132	0.7606	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.0622	0.1206
Brugia malayi	hypothetical protein	0.003	0.1082	0.1716
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.2254	0.2254
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0622	0.1206
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.2254	0.2254
Trypanosoma cruzi	DNA polymerase eta, putative	0.0023	0.0622	0.0358
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.2254	0.2254
Trypanosoma brucei	DNA topoisomerase II alpha, putative	0.0021	0.0496	0.0879
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0622	0.2691
Wolbachia endosymbiont of Brugia malayi	DNA gyrase, topoisomerase II, B subunit, GyrB	0.0132	0.7606	0.5
Schistosoma mansoni	lamin	0.0026	0.0803	0.0803
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0496	0.2126
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0803	0.3501
Schistosoma mansoni	DNA polymerase eta	0.0023	0.0622	0.0622
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0622	0.1206
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.2254	0.2254
Leishmania major	mitochondrial DNA topoisomerase II	0.0076	0.4025	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0622	0.1206
Leishmania major	DNA polymerase eta, putative	0.0023	0.0622	0.0358
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0026	0.0803	0.3501
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.0622	0.0358
Trypanosoma cruzi	mitochondrial DNA topoisomerase II, putative	0.0076	0.4025	1
Echinococcus granulosus	lamin	0.0026	0.0803	0.0803
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.011	0.6204	0.6204
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0049	0.2254	0.3611
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.2254	0.2254
Plasmodium vivax	DNA topoisomerase II, putative	0.0031	0.1103	0.0031
Brugia malayi	hypothetical protein	0.011	0.6204	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0496	0.2126
Brugia malayi	DNA gyrase/topoisomerase IV, A subunit family protein	0.0031	0.1103	0.1749
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0622	0.1206
Brugia malayi	intermediate filament protein	0.0026	0.0803	0.1264
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.0622	0.0358
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.011	0.6204	0.6204
Entamoeba histolytica	hypothetical protein	0.011	0.6204	1
Brugia malayi	DNA topoisomerase II, alpha isozyme	0.0031	0.1103	0.1749
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0622	0.1206
Echinococcus granulosus	DNA topoisomerase 2 alpha	0.0031	0.1103	0.1103
Trypanosoma cruzi	mitochondrial DNA topoisomerase II, putative	0.0076	0.4025	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.0622	0.0358
Trypanosoma brucei	DNA topoisomerase II beta, putative	0.0021	0.0496	0.0879
Echinococcus granulosus	intermediate filament protein	0.0026	0.0803	0.0803
Onchocerca volvulus	Putative DNA topoisomerase 2, mitochondrial	0.0031	0.1103	1
Brugia malayi	Probable DNA topoisomerase II	0.0031	0.1103	0.1749
Treponema pallidum	DNA gyrase, subunit B (gyrB)	0.0132	0.7606	0.5
Brugia malayi	ImpB/MucB/SamB family protein	0.0023	0.0622	0.0972
Mycobacterium tuberculosis	DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase)	0.0132	0.7606	1
Echinococcus granulosus	dna polymerase eta	0.0023	0.0622	0.0622
Brugia malayi	Intermediate filament tail domain containing protein	0.0026	0.0803	0.1264
Plasmodium vivax	DNA gyrase subunit B, putative	0.0132	0.7606	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0622	0.1206

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	> 50 um	PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]	ChEMBL.	No reference
Potency (functional)	0.0794 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	11.6891 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	17.7828 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference
Potency (functional)	39.8107 uM	PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory)	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1404245

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 1289994