TDR Targets

Basic information

Technical information

TDR Targets ID: 258503
Name: [4-(4-quinolin-2-ylpiperazin-1-yl)pyrimidin-2 -yl]methanol
MW: 321.376 | Formula: C18H19N5O
H donors: 1 H acceptors: 4 LogP: 2 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: OCc1nccc(n1)N1CCN(CC1)c1ccc2c(n1)cccc2
InChi: 1S/C18H19N5O/c24-13-16-19-8-7-18(21-16)23-11-9-22(10-12-23)17-6-5-14-3-1-2-4-15(14)20-17/h1-8,24H,9-13H2
InChiKey: BEZFVDUZFACHTM-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

[4-[4-(2-quinolyl)piperazin-1-yl]pyrimidin-2-yl]methanol
[4-[4-(2-quinolyl)-1-piperazinyl]-2-pyrimidinyl]methanol
[4-[4-(2-quinolyl)piperazino]pyrimidin-2-yl]methanol

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	sorbitol dehydrogenase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Leishmania braziliensis	d-xylulose reductase, putative	Get druggable targets OG5_126928	All targets in OG5_126928
Leishmania major	d-xylulose reductase, putative	Get druggable targets OG5_126928	All targets in OG5_126928
Leishmania infantum	d-xylulose reductase, putative	Get druggable targets OG5_126928	All targets in OG5_126928
Leishmania donovani	d-xylulose reductase, putative	Get druggable targets OG5_126928	All targets in OG5_126928
Candida albicans	similar to P.stipitis xylitol dehydrogenase (XYL2), and to S. cerevisiae SOR1 (YJR159W) sorbitol dehydrogenase	Get druggable targets OG5_126928	All targets in OG5_126928
Leishmania mexicana	d-xylulose reductase, putative	Get druggable targets OG5_126928	All targets in OG5_126928
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126928	All targets in OG5_126928
Candida albicans	likely Zinc-binding dehydrogenase, one of two genes similar to S. cerevisiae YAL061W and BDH1 (YAL060W) butanediol dehydrogenase	Get druggable targets OG5_126928	All targets in OG5_126928
Mycobacterium ulcerans	short-chain dehydrogenase	Get druggable targets OG5_126928	All targets in OG5_126928
Entamoeba histolytica	NADP-dependent alcohol dehydrogenase	Get druggable targets OG5_126928	All targets in OG5_126928

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Mycobacterium tuberculosis	Probable zinc-type alcohol dehydrogenase AdhD (aldehyde reductase)	sorbitol dehydrogenase	357 aa	355 aa	25.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	zinc carboxypeptidase	0.0237	0.1295	0.158
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0237	0.1295	0.5
Schistosoma mansoni	protease m14 carboxypeptidase	0.0237	0.1295	0.1219
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0086	0.0105
Schistosoma mansoni	peptidase	0.0237	0.1295	0.1219
Brugia malayi	Zinc carboxypeptidase family protein	0.0237	0.1295	0.2467
Onchocerca volvulus	Carboxypeptidase D homolog	0.0237	0.1295	0.1219
Brugia malayi	Angiotensin-converting enzyme family protein	0.0721	0.4985	1
Loa Loa (eye worm)	animal heme peroxidase	0.0078	0.0086	0.0105
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0237	0.1295	0.5
Schistosoma mansoni	peptidase	0.0237	0.1295	0.1219
Onchocerca volvulus		0.1379	1	1
Loa Loa (eye worm)	hypothetical protein	0.0237	0.1295	0.158
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0086	0.0105
Loa Loa (eye worm)	animal heme peroxidase	0.0078	0.0086	0.0105
Toxoplasma gondii	zinc carboxypeptidase superfamily protein	0.0237	0.1295	0.5
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0237	0.1295	0.5
Toxoplasma gondii	zinc carboxypeptidase superfamily protein	0.0237	0.1295	0.5
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0086	0.0105
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0086	0.0105
Echinococcus multilocularis		0.0237	0.1295	0.1219
Brugia malayi	Carboxypeptidase A2 precursor	0.0237	0.1295	0.2467
Schistosoma mansoni	hypothetical protein	0.0237	0.1295	0.1219
Plasmodium vivax	hypothetical protein, conserved	0.0237	0.1295	0.5
Trypanosoma cruzi	metallo-peptidase, Clan MC, Family M14	0.0237	0.1295	0.5
Onchocerca volvulus		0.1379	1	1
Schistosoma mansoni	subfamily M14A unassigned peptidase (M14 family)	0.1379	1	1
Brugia malayi	Zinc carboxypeptidase family protein	0.0237	0.1295	0.2467
Loa Loa (eye worm)	hypothetical protein	0.1142	0.8196	1
Schistosoma mansoni	family M14 non-peptidase homologue (M14 family)	0.0237	0.1295	0.1219
Mycobacterium ulcerans	short-chain dehydrogenase	0.0067	0	0.5
Loa Loa (eye worm)	angiotensin-converting enzyme family protein	0.0721	0.4985	0.6082
Loa Loa (eye worm)	hypothetical protein	0.0237	0.1295	0.158
Toxoplasma gondii	flagellar/basal body protein	0.0237	0.1295	0.5
Onchocerca volvulus		0.0237	0.1295	0.1219
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0237	0.1295	0.5
Loa Loa (eye worm)	animal heme peroxidase	0.0078	0.0086	0.0105
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0086	0.0105
Loa Loa (eye worm)	hypothetical protein	0.0237	0.1295	0.158
Echinococcus multilocularis	subfamily M14A unassigned peptidase	0.1379	1	1
Brugia malayi	Zinc carboxypeptidase family protein	0.0237	0.1295	0.2467
Trypanosoma cruzi	metallo-peptidase, Clan MC, Family M14, putative	0.0237	0.1295	0.5
Loa Loa (eye worm)	zinc carboxypeptidase	0.0237	0.1295	0.158
Entamoeba histolytica	NADP-dependent alcohol dehydrogenase	0.0067	0	0.5
Loa Loa (eye worm)	blistered cuticle protein 3	0.0078	0.0086	0.0105
Echinococcus multilocularis	Zinc carboxypeptidase family protein	0.0237	0.1295	0.1219
Schistosoma mansoni	peptidase	0.0237	0.1295	0.1219
Leishmania major	zinc carboxypeptidase, putative,metallo-peptidase, Clan MC, Family M14	0.0237	0.1295	1
Echinococcus granulosus	cytosolic carboxypeptidase 1	0.0237	0.1295	0.1219
Trypanosoma brucei	Carboxypeptidase-like protein	0.0237	0.1295	0.5
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0237	0.1295	0.5
Loa Loa (eye worm)	zinc carboxypeptidase	0.0237	0.1295	0.158
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0086	0.0105
Onchocerca volvulus		0.1379	1	1
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0086	0.0105
Onchocerca volvulus	Cytosolic carboxypeptidase 1 homolog	0.0237	0.1295	0.1219
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0237	0.1295	0.5
Echinococcus granulosus	cytosolic carboxypeptidase protein 5	0.0237	0.1295	0.1219
Brugia malayi	Zinc carboxypeptidase family protein	0.0237	0.1295	0.2467
Echinococcus granulosus	Zinc carboxypeptidase family protein	0.0237	0.1295	0.1219
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0086	0.0105
Giardia lamblia	Nuclear ATP/GTP-binding protein	0.0237	0.1295	0.5
Echinococcus multilocularis	cytosolic carboxypeptidase protein 5	0.0237	0.1295	0.1219
Giardia lamblia	Nuclear ATP/GTP-binding protein	0.0237	0.1295	0.5
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0086	0.0105
Loa Loa (eye worm)	zinc carboxypeptidase	0.0237	0.1295	0.158
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0086	0.0105
Loa Loa (eye worm)	hypothetical protein	0.0237	0.1295	0.158
Loa Loa (eye worm)	hypothetical protein	0.0237	0.1295	0.158
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0086	0.0105
Loa Loa (eye worm)	animal heme peroxidase	0.0078	0.0086	0.0105
Brugia malayi	Zinc carboxypeptidase family protein	0.0237	0.1295	0.2467
Trypanosoma brucei	metallo-peptidase, Clan MC, Family M14, putative	0.0237	0.1295	0.5
Leishmania major	zinc carboxypeptidase, putative,metallo-peptidase, Clan MC, Family M14	0.0237	0.1295	1
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0086	0.0105
Onchocerca volvulus		0.1379	1	1
Brugia malayi	Zinc carboxypeptidase family protein	0.0237	0.1295	0.2467
Loa Loa (eye worm)	hypothetical protein	0.0237	0.1295	0.158
Loa Loa (eye worm)	hypothetical protein	0.0237	0.1295	0.158
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0086	0.0105
Trypanosoma brucei	metallo-peptidase, Clan MC, Family M14, putative	0.0237	0.1295	0.5
Trypanosoma cruzi	Carboxypeptidase-like protein	0.0237	0.1295	0.5
Trypanosoma cruzi	zinc carboxypeptidase, putative	0.0237	0.1295	0.5
Trypanosoma cruzi	metallo-peptidase, Clan MC, Family M14, putative	0.0237	0.1295	0.5
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0237	0.1295	0.5
Brugia malayi	Zinc carboxypeptidase family protein	0.0237	0.1295	0.2467
Brugia malayi	Zinc carboxypeptidase family protein	0.0237	0.1295	0.2467
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0237	0.1295	0.5
Schistosoma mansoni	metallocarboxypeptidase D peptidase unit 2 (M14 family)	0.0237	0.1295	0.1219
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0237	0.1295	0.5
Onchocerca volvulus	Subfamily M14A unassigned peptidase homolog	0.1379	1	1
Loa Loa (eye worm)	hypothetical protein	0.0237	0.1295	0.158
Leishmania major	zinc carboxypeptidase, putative,metallo-peptidase, Clan MC, Family M14	0.0237	0.1295	1
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0237	0.1295	0.5
Onchocerca volvulus		0.0237	0.1295	0.1219
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0237	0.1295	0.5
Loa Loa (eye worm)	hypothetical protein	0.0237	0.1295	0.158
Giardia lamblia	Nuclear ATP/GTP-binding protein	0.0237	0.1295	0.5
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0086	0.0105
Schistosoma mansoni	carboxypeptidase N (M14 family)	0.0237	0.1295	0.1219
Toxoplasma gondii	zinc carboxypeptidase, putative	0.0237	0.1295	0.5
Loa Loa (eye worm)	hypothetical protein	0.0237	0.1295	0.158

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.087 uM	Concentration required for 50% in vitro inhibition of recombinant human sorbitol dehydrogenase (h-SDH)	ChEMBL.	11784155
IC50 (binding)	= 0.087 uM	Concentration required for 50% in vitro inhibition of recombinant human sorbitol dehydrogenase (h-SDH)	ChEMBL.	11784155
IC50 (binding)	= 0.59 uM	Concentration required for 50% in vitro inhibition in sheep liver sorbitol dehydrogenase (s-SDH)	ChEMBL.	11784155
IC50 (binding)	= 0.59 uM	Concentration required for 50% in vitro inhibition in sheep liver sorbitol dehydrogenase (s-SDH)	ChEMBL.	11784155

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: CHEMBL151605
PubChem: 11834218

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 258503