TDR Targets

Basic information

Technical information

TDR Targets ID: 1374668
Name: 3-(1-isopropylbenzimidazol-2-yl)propan-1-ol
MW: 218.295 | Formula: C13H18N2O
H donors: 1 H acceptors: 2 LogP: 2.11 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: OCCCc1nc2c(n1C(C)C)cccc2
InChi: 1S/C13H18N2O/c1-10(2)15-12-7-4-3-6-11(12)14-13(15)8-5-9-16/h3-4,6-7,10,16H,5,8-9H2,1-2H3
InChiKey: ZABSZGJFACXKLA-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

3-(1-isopropyl-2-benzimidazolyl)propan-1-ol
3-(1-Isopropyl-1H-benzoimidazol-2-yl)-propan-1-ol
3-(1-propan-2-ylbenzimidazol-2-yl)propan-1-ol
BAS 02937146
IFLab1_004157
MLS000111746
SMR000107667
ST060571
ZINC02299875

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	peptidase	0.0038	0.0393	0.2574
Brugia malayi	MGC79044 protein	0.0038	0.0393	0.1867
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.2102	1
Plasmodium vivax	PST-A protein	0.0038	0.0393	0.0393
Toxoplasma gondii	hypothetical protein	0.0038	0.0393	0.5
Plasmodium vivax	lysophospholipase, putative	0.0038	0.0393	0.0393
Mycobacterium leprae	POSSIBLE LYSOPHOSPHOLIPASE	0.0637	1	1
Schistosoma mansoni	family S9 unassigned peptidase (S09 family)	0.0038	0.0393	0.2574
Echinococcus multilocularis	Phospholipase carboxylesterase	0.0038	0.0393	0.2574
Wolbachia endosymbiont of Brugia malayi	aspartyl/glutamyl-tRNA amidotransferase subunit A	0.0013	0	0.5
Plasmodium vivax	PST-A protein	0.0038	0.0393	0.0393
Trypanosoma cruzi	monoglyceride lipase, putative	0.0637	1	1
Trypanosoma brucei	Alpha/beta hydrolase family, putative	0.0038	0.0393	0.0393
Plasmodium vivax	unspecified product	0.0038	0.0393	0.0393
Mycobacterium ulcerans	hypothetical protein	0.0038	0.0393	0.0393
Toxoplasma gondii	hypothetical protein	0.0038	0.0393	0.5
Brugia malayi	amidase	0.0108	0.1525	0.7255
Plasmodium falciparum	esterase, putative	0.0637	1	1
Toxoplasma gondii	esterase/lipase/thioesterase domain-containing protein	0.0038	0.0393	0.5
Plasmodium vivax	hypothetical protein, conserved	0.0038	0.0393	0.0393
Leishmania major	Bem46-like serine peptidase,Serine peptidase, Clan SC, Family S09X	0.0038	0.0393	0.0393
Trypanosoma brucei	monoglyceride lipase, putative	0.0637	1	1
Schistosoma mansoni	amidase	0.0108	0.1525	1
Trypanosoma brucei	Alpha/beta hydrolase family, putative	0.0038	0.0393	0.0393
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0637	1	1
Plasmodium falciparum	BEM46-like protein, putative	0.0038	0.0393	0.0393
Plasmodium vivax	PST-A protein	0.0038	0.0393	0.0393
Plasmodium falciparum	prodrug activation and resistance esterase	0.0038	0.0393	0.0393
Echinococcus granulosus	abhydrolase domain containing 3	0.0038	0.0393	0.2574
Trypanosoma brucei	monoglyceride lipase, putative	0.0637	1	1
Toxoplasma gondii	hypothetical protein	0.0038	0.0393	0.5
Plasmodium falciparum	alpha/beta-hydrolase, putative	0.0038	0.0393	0.0393
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0637	1	1
Trypanosoma brucei	Serine peptidase, Clan SC, Family S09X	0.0038	0.0393	0.0393
Chlamydia trachomatis	hydrolase	0.0038	0.0393	1
Echinococcus multilocularis	abhydrolase domain containing 3	0.0038	0.0393	0.2574
Echinococcus granulosus	abhydrolase domain containing protein 13	0.0038	0.0393	0.2574
Echinococcus granulosus	Phospholipase carboxylesterase	0.0038	0.0393	0.2574
Echinococcus granulosus	monoacylglycerol lipase abhd12	0.0038	0.0393	0.2574
Toxoplasma gondii	phospholipase/carboxylesterase	0.0038	0.0393	0.5
Leishmania major	monoglyceride lipase, putative	0.0637	1	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0393	0.1867
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0393	0.1867
Brugia malayi	MH2 domain containing protein	0.0144	0.2102	1
Brugia malayi	MGC83647 protein	0.0038	0.0393	0.1867
Toxoplasma gondii	hydrolase, alpha/beta fold family protein	0.0038	0.0393	0.5
Plasmodium falciparum	exported lipase 1	0.0038	0.0393	0.0393
Schistosoma mansoni	fatty-acid amide hydrolase	0.0108	0.1525	1
Plasmodium vivax	alpha/beta hydrolase, putative	0.0038	0.0393	0.0393
Brugia malayi	Protein C20orf22	0.0038	0.0393	0.1867
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0108	0.1525	1
Trypanosoma cruzi	serine peptidase, putative	0.0038	0.0393	0.0393
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0637	1	1
Leishmania major	hypothetical protein, conserved	0.0038	0.0393	0.0393
Loa Loa (eye worm)	hypothetical protein	0.0108	0.1525	0.7255
Plasmodium falciparum	alpha/beta hydrolase, putative	0.0038	0.0393	0.0393
Toxoplasma gondii	peptidase S15, putative	0.0038	0.0393	0.5
Toxoplasma gondii	hypothetical protein	0.0038	0.0393	0.5
Plasmodium vivax	hypothetical protein, conserved	0.0038	0.0393	0.0393
Plasmodium falciparum	esterase, putative	0.0038	0.0393	0.0393
Plasmodium vivax	alpha/beta hydrolase, putative	0.0038	0.0393	0.0393
Trichomonas vaginalis	conserved hypothetical protein	0.0637	1	1
Plasmodium falciparum	alpha/beta hydrolase, putative	0.0038	0.0393	0.0393
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0108	0.1525	1
Echinococcus multilocularis	monoacylglycerol lipase abhd12	0.0038	0.0393	0.2574
Schistosoma mansoni	family S9 unassigned peptidase (S09 family)	0.0038	0.0393	0.2574
Trypanosoma cruzi	Serine peptidase, Clan SC, Family S09X, putative	0.0038	0.0393	0.0393
Plasmodium falciparum	alpha/beta hydrolase, putative	0.0038	0.0393	0.0393
Plasmodium falciparum	lysophospholipase, putative	0.0038	0.0393	0.0393
Plasmodium falciparum	alpha/beta hydrolase, putative	0.0038	0.0393	0.0393
Trichomonas vaginalis	conserved hypothetical protein	0.0637	1	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0393	0.1867
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0393	0.1867
Treponema pallidum	aspartyl/glutamyl-tRNA amidotransferase subunit A	0.0013	0	0.5
Trypanosoma cruzi	serine peptidase, putative	0.0038	0.0393	0.0393
Trypanosoma cruzi	Alpha/beta hydrolase family, putative	0.0038	0.0393	0.0393
Plasmodium falciparum	lysophospholipase, putative	0.0038	0.0393	0.0393
Plasmodium falciparum	lysophospholipase, putative	0.0637	1	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.2102	1
Toxoplasma gondii	protein c14orf29, putative	0.0038	0.0393	0.5
Plasmodium falciparum	alpha/beta hydrolase fold domain containing protein, putative	0.0038	0.0393	0.0393
Plasmodium vivax	PST-A protein	0.0038	0.0393	0.0393
Entamoeba histolytica	hydrolase, alpha/beta fold family domain containing protein	0.0637	1	1
Chlamydia trachomatis	acyltransferase family protein	0.0038	0.0393	1
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0637	1	1
Plasmodium vivax	PST-A protein	0.0038	0.0393	0.0393
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0393	0.1867
Plasmodium vivax	unspecified product	0.0038	0.0393	0.0393
Trypanosoma cruzi	hydrolase, alpha/beta fold family, putative	0.0038	0.0393	0.0393
Plasmodium vivax	hypothetical protein, conserved	0.0038	0.0393	0.0393
Plasmodium falciparum	lysophospholipase, putative	0.0637	1	1
Plasmodium falciparum	alpha/beta hydrolase, putative	0.0038	0.0393	0.0393
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0038	0.0393	0.0393
Giardia lamblia	Cgi67 serine protease precursor-like protein	0.0038	0.0393	0.5
Plasmodium vivax	lysophospholipase, putative	0.0038	0.0393	0.0393
Plasmodium falciparum	esterase, putative	0.0038	0.0393	0.0393
Plasmodium falciparum	exported lipase 2	0.0038	0.0393	0.0393
Toxoplasma gondii	phospholipase	0.0038	0.0393	0.5
Plasmodium falciparum	epoxide hydrolase 2	0.0038	0.0393	0.0393
Mycobacterium ulcerans	lysophospholipase	0.0637	1	1
Mycobacterium ulcerans	hydrolase	0.0038	0.0393	0.0393
Plasmodium falciparum	lysophospholipase, putative	0.0637	1	1
Toxoplasma gondii	hydrolase, alpha/beta fold family protein	0.0038	0.0393	0.5
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0108	0.1525	1
Plasmodium vivax	lysophospholipase, putative	0.0038	0.0393	0.0393
Mycobacterium ulcerans	hypothetical protein	0.0637	1	1
Plasmodium vivax	PST-A protein	0.0637	1	1
Leishmania major	hypothetical protein, conserved	0.0038	0.0393	0.0393
Trypanosoma cruzi	Alpha/beta hydrolase family, putative	0.0038	0.0393	0.0393
Trypanosoma cruzi	Alpha/beta hydrolase family, putative	0.0038	0.0393	0.0393
Mycobacterium tuberculosis	Possible lysophospholipase	0.0637	1	1
Trichomonas vaginalis	valacyclovir hydrolase, putative	0.0637	1	1
Mycobacterium ulcerans	hypothetical protein	0.0038	0.0393	0.0393
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0108	0.1525	1
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0637	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	4.4668 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	20.5878 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771]	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: CHEMBL1502168

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 1374668