TDR Targets

Basic information

Technical information

TDR Targets ID: 1439309
Name: 5-[[4-(2-hydroxyethyl)piperazin-1-yl]-(4-meth ylphenyl)methyl]-2-methyl-[1,3]thiazolo[2,3-e ][1,2,4]triazol-6-ol
MW: 387.499 | Formula: C19H25N5O2S
H donors: 2 H acceptors: 4 LogP: 2.28 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: OCCN1CCN(CC1)C(c1sc2n(c1O)nc(n2)C)c1ccc(cc1)C
InChi: 1S/C19H25N5O2S/c1-13-3-5-15(6-4-13)16(23-9-7-22(8-10-23)11-12-25)17-18(26)24-19(27-17)20-14(2)21-24/h3-6,16,25-26H,7-12H2,1-2H3
InChiKey: UXZNGYVOPVDPDJ-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

5-[[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methyl]-2-methyl-thiazolo[2,3-e][1,2,4]triazol-6-ol
5-[[4-(2-hydroxyethyl)-1-piperazinyl]-(4-methylphenyl)methyl]-2-methyl-6-thiazolo[2,3-e][1,2,4]triazolol
MLS000101765
SMR000017077
MLS000686047

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	RAB9A, member RAS oncogene family	Starlite/ChEMBL	No references
Homo sapiens	bromodomain adjacent to zinc finger domain, 2B	Starlite/ChEMBL	No references
Homo sapiens	polymerase (DNA directed) iota	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	expressed protein	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma mansoni	bromodomain containing protein	Get druggable targets OG5_131570	All targets in OG5_131570
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	ko:K01549 ATP synthase [EC3.6.3.14], putative	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	Cleft lip and palate transmembrane protein 1-like protein, putative	Get druggable targets OG5_131570	All targets in OG5_131570
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	Conserved hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	Get druggable targets OG5_131570	All targets in OG5_131570
Brugia malayi	Bromodomain containing protein	Get druggable targets OG5_131570	All targets in OG5_131570

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Plasmodium falciparum	ras-related protein Rab-5B	RAB9A, member RAS oncogene family	201 aa	165 aa	30.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0043	0.0883	0.0793
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0278	0.9926	1
Schistosoma mansoni	bromodomain containing protein	0.0076	0.2155	1
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0023	0.0105	0.0105
Loa Loa (eye worm)	bromodomain containing protein	0.0021	0.0029	0.0029
Mycobacterium leprae	Probable lipase LipE	0.0043	0.0883	0.5
Schistosoma mansoni	hypothetical protein	0.0025	0.0167	0.0774
Loa Loa (eye worm)	hypothetical protein	0.0148	0.4915	0.4915
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0883	1
Brugia malayi	beta-lactamase family protein	0.0043	0.0883	0.0787
Mycobacterium tuberculosis	Probable hydrolase	0.0043	0.0883	0.0793
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0883	1
Trichomonas vaginalis	esterase, putative	0.0043	0.0883	1
Onchocerca volvulus	Huntingtin homolog	0.0148	0.4915	1
Echinococcus multilocularis	zinc finger protein	0.0024	0.0118	0.03
Mycobacterium ulcerans	esterase/lipase LipP	0.0043	0.0883	1
Echinococcus granulosus	sodium channel protein	0.0122	0.3918	1
Mycobacterium tuberculosis	Conserved protein	0.0043	0.0883	0.0793
Loa Loa (eye worm)	hypothetical protein	0.0052	0.1193	0.1193
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0883	0.0883
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0023	0.0105	0.5
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0883	0.41
Plasmodium vivax	hypothetical protein, conserved	0.0043	0.0883	0.5
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0072	0.1988	0.5073
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0043	0.0883	0.0787
Mycobacterium tuberculosis	Conserved protein	0.0043	0.0883	0.0793
Schistosoma mansoni	DNA polymerase eta	0.0023	0.0105	0.0486
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0883	1
Echinococcus multilocularis	dna polymerase eta	0.0023	0.0105	0.0267
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0043	0.0883	0.0793
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0883	1
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0043	0.088	0.2246
Brugia malayi	Bromodomain containing protein	0.0091	0.2701	0.2624
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0043	0.0883	0.2254
Brugia malayi	hypothetical protein	0.0148	0.4915	0.4861
Loa Loa (eye worm)	hypothetical protein	0.0049	0.1104	0.1104
Mycobacterium ulcerans	beta-lactamase	0.0043	0.0883	1
Echinococcus granulosus	dna polymerase eta	0.0023	0.0105	0.0267
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0883	1
Loa Loa (eye worm)	beta-lactamase	0.0043	0.0883	0.0883
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0043	0.0883	0.0793
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0883	0.0883
Leishmania major	hypothetical protein, conserved	0.0043	0.0883	0.2042
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0027	0.0256	0.0653
Brugia malayi	PHD-finger family protein	0.003	0.0366	0.0264
Onchocerca volvulus	Huntingtin homolog	0.0148	0.4915	1
Echinococcus granulosus	voltage gated sodium channel Nav1 alpha subunit	0.0122	0.3918	1
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0027	0.0256	0.1188
Schistosoma mansoni	zinc finger protein	0.0024	0.0118	0.0546
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0023	0.0105	0.0486
Mycobacterium tuberculosis	Probable lipase LipD	0.0043	0.0883	0.0793
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0883	0.0883
Loa Loa (eye worm)	hypothetical protein	0.0085	0.2501	0.2501
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0072	0.1988	0.5073
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0883	1
Loa Loa (eye worm)	hypothetical protein	0.0148	0.4915	0.4915
Echinococcus multilocularis	sodium channel protein	0.0122	0.3918	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0105	0.0105
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0043	0.0883	0.0883
Echinococcus granulosus	dna polymerase kappa	0.0023	0.0105	0.0267
Echinococcus granulosus	zinc finger protein	0.0024	0.0118	0.03
Echinococcus multilocularis	dna polymerase kappa	0.0023	0.0105	0.0267
Echinococcus granulosus	fetal alzheimer antigen falz	0.0027	0.0256	0.0653
Mycobacterium tuberculosis	Probable lipase LipE	0.0043	0.0883	0.0793
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0883	0.41
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0883	0.0883
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0043	0.088	0.2246
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0883	0.0883
Mycobacterium tuberculosis	Conserved protein	0.0043	0.0883	0.0793
Loa Loa (eye worm)	PHD-finger family protein	0.0025	0.0167	0.0167
Brugia malayi	beta-lactamase family protein	0.0043	0.0883	0.0787
Leishmania major	calcium channel protein, putative,ion transporter, putative	0.0122	0.3918	1
Mycobacterium tuberculosis	Probable esterase LipL	0.0043	0.0883	0.0793
Mycobacterium leprae	conserved hypothetical protein	0.0043	0.0883	0.5
Echinococcus granulosus	beta LACTamase domain containing family member	0.0043	0.0883	0.2254
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0023	0.0105	0.0267
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0883	0.0883
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0883	1
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0994	0.0994
Giardia lamblia	DINP protein human, muc B family	0.0023	0.0105	0.5
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.028	1	1
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0023	0.0105	0.0486
Brugia malayi	Bromodomain containing protein	0.0046	0.099	0.0895
Brugia malayi	beta-lactamase	0.0043	0.0883	0.0787
Mycobacterium ulcerans	hypothetical protein	0.0043	0.0883	1
Trypanosoma brucei	hypothetical protein, conserved	0.0043	0.0883	1
Mycobacterium ulcerans	lipase LipD	0.0043	0.0883	1
Toxoplasma gondii	ABC1 family protein	0.0043	0.0883	0.5
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0023	0.0105	0.0267
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0043	0.0883	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 0.7079 um	PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	0.7079 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	ChEMBL.	No reference
Potency (functional)	3.1623 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 for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 70.7946 um	PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]	ChEMBL.	No reference

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: CHEMBL1603992

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1439309