Detailed information for compound 257180

Basic information

Technical information
  • TDR Targets ID: 257180
  • Name: [4-(4-quinazolin-4-ylpiperazin-1-yl)pyrimidin -2-yl]methanol
  • MW: 322.364 | Formula: C17H18N6O
  • H donors: 1 H acceptors: 5 LogP: 1.35 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCc1nccc(n1)N1CCN(CC1)c1ncnc2c1cccc2
  • InChi: 1S/C17H18N6O/c24-11-15-18-6-5-16(21-15)22-7-9-23(10-8-22)17-13-3-1-2-4-14(13)19-12-20-17/h1-6,12,24H,7-11H2
  • InChiKey: JSBUGUHXQOIJTL-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • [4-[4-(4-quinazolinyl)-1-piperazinyl]-2-pyrimidinyl]methanol
  • [4-(4-quinazolin-4-ylpiperazino)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 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
Mycobacterium ulcerans short-chain dehydrogenase Get druggable targets OG5_126928 All targets in OG5_126928
Leishmania braziliensis d-xylulose reductase, putative 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
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
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
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
Leishmania major d-xylulose reductase, putative 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 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog 0.0051 0.1399 0.135
Mycobacterium ulcerans short-chain dehydrogenase 0.0067 0.1986 0.0851
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0013 0.0057 0.0057
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0113 0.3669 1
Brugia malayi hypothetical protein 0.0054 0.1519 0.1471
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.1186 0.1136
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.1186 0.3126
Echinococcus multilocularis thymidylate synthase 0.0113 0.3669 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0017 0.0186 0.0358
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.016 0.5341 0.5
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0051 0.1399 0.3715
Schistosoma mansoni voltage-gated potassium channel 0.0017 0.0186 0.0186
Schistosoma mansoni voltage-gated potassium channel 0.0048 0.1315 0.1315
Loa Loa (eye worm) hypothetical protein 0.004 0.1 0.0949
Leishmania major dihydrofolate reductase-thymidylate synthase 0.016 0.5341 1
Brugia malayi thymidylate synthase 0.0113 0.3669 0.3633
Loa Loa (eye worm) hypothetical protein 0.0067 0.1986 0.194
Trichomonas vaginalis glutaminase, putative 0.0288 1 1
Mycobacterium tuberculosis Hypothetical protein 0.0054 0.1519 0.1148
Echinococcus granulosus voltage gated potassium channel 0.0017 0.0186 0.0358
Echinococcus multilocularis voltage dependent calcium channel 0.0051 0.1399 0.3715
Chlamydia trachomatis dihydrofolate reductase 0.0046 0.124 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.016 0.5341 1
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0051 0.1399 0.3715
Echinococcus granulosus voltage dependent calcium channel 0.0051 0.1399 0.3715
Onchocerca volvulus 0.0113 0.3669 0.5
Schistosoma mansoni high voltage-activated calcium channel Cav2A 0.0051 0.1399 0.1399
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0017 0.0186 0.0358
Loa Loa (eye worm) hypothetical protein 0.0051 0.1399 0.135
Mycobacterium ulcerans thymidylate synthase 0.0113 0.3669 0.2772
Echinococcus granulosus voltage dependent calcium channel 0.0051 0.1399 0.3715
Loa Loa (eye worm) hypothetical protein 0.0051 0.1399 0.135
Schistosoma mansoni dihydrofolate reductase 0.0046 0.124 0.124
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0036 0.0883 0.0832
Entamoeba histolytica NADP-dependent alcohol dehydrogenase 0.0067 0.1986 0.5
Loa Loa (eye worm) dihydrofolate reductase 0.0046 0.124 0.1191
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0013 0.0057 0.0057
Echinococcus multilocularis voltage dependent calcium channel 0.0051 0.1399 0.3715
Loa Loa (eye worm) hypothetical protein 0.0042 0.1096 0.1046
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.016 0.5341 0.5
Echinococcus granulosus dihydrofolate reductase 0.0046 0.124 0.3277
Loa Loa (eye worm) glutaminase 2 0.0288 1 1
Brugia malayi Dihydrofolate reductase 0.0046 0.124 0.1191
Schistosoma mansoni voltage-gated potassium channel 0.0017 0.0186 0.0186
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0013 0.0057 0.0057
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0017 0.0186 0.013
Echinococcus granulosus thymidylate synthase 0.0113 0.3669 1
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0013 0.0057 0.0057
Echinococcus multilocularis dihydrofolate reductase 0.0046 0.124 0.3277
Schistosoma mansoni voltage-gated potassium channel 0.0048 0.1315 0.1315
Brugia malayi dihydrofolate reductase family protein 0.0046 0.124 0.1191
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0051 0.1399 0.3715
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0113 0.3669 1
Loa Loa (eye worm) glutaminase 0.0288 1 1
Schistosoma mansoni voltage-gated cation channel 0.0051 0.1399 0.1399
Loa Loa (eye worm) hypothetical protein 0.0017 0.0186 0.013
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0054 0.1519 0.0306
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu 0.0051 0.1399 0.3715
Mycobacterium ulcerans glutaminase 0.0288 1 1
Schistosoma mansoni high voltage-activated calcium channel Cav1 0.0051 0.1399 0.1399
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.1186 0.3126
Loa Loa (eye worm) thymidylate synthase 0.0113 0.3669 0.3633
Schistosoma mansoni glutaminase 0.0288 1 1
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0013 0.0057 0.0057
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel 0.0051 0.1399 0.3715
Toxoplasma gondii transporter, cation channel family protein 0.0051 0.1399 0.0712
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 0.0051 0.1399 0.3715
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.016 0.5341 1
Trichomonas vaginalis conserved hypothetical protein 0.0054 0.1519 0.1471
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0051 0.1399 0.3715
Loa Loa (eye worm) hypothetical protein 0.0042 0.1096 0.1046
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.0057 0.0057
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0036 0.0883 0.0832
Echinococcus multilocularis voltage gated potassium channel 0.0017 0.0186 0.0358
Loa Loa (eye worm) voltage-dependent calcium channel 0.0051 0.1399 0.135
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.016 0.5341 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.1186 0.1136
Loa Loa (eye worm) calcium channel 0.0051 0.1399 0.135
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0113 0.3669 0.3669

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.89 uM Concentration required for 50% in vitro inhibition in sheep liver sorbitol dehydrogenase (s-SDH) ChEMBL. 11784155
IC50 (binding) = 0.89 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

Bibliographic References

1 literature reference was collected for this gene.

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