Detailed information for compound 1245230

Basic information

Technical information
  • TDR Targets ID: 1245230
  • Name: 2-[1-cyclopentyl-4-[[2-(3,5-dimethylpyrazol-1 -yl)-5-fluorophenyl]methyl]piperazin-2-yl]eth anol
  • MW: 400.533 | Formula: C23H33FN4O
  • H donors: 1 H acceptors: 2 LogP: 3.45 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCC1CN(CCN1C1CCCC1)Cc1cc(F)ccc1n1nc(cc1C)C
  • InChi: 1S/C23H33FN4O/c1-17-13-18(2)28(25-17)23-8-7-20(24)14-19(23)15-26-10-11-27(21-5-3-4-6-21)22(16-26)9-12-29/h7-8,13-14,21-22,29H,3-6,9-12,15-16H2,1-2H3
  • InChiKey: BRTTXYSXBFTPOW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[1-cyclopentyl-4-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluoro-phenyl]methyl]piperazin-2-yl]ethanol
  • 2-[1-cyclopentyl-4-[[2-(3,5-dimethyl-1-pyrazolyl)-5-fluorophenyl]methyl]-2-piperazinyl]ethanol
  • 2-[1-cyclopentyl-4-[2-(3,5-dimethylpyrazol-1-yl)-5-fluoro-benzyl]piperazin-2-yl]ethanol
  • 2-{1-cyclopentyl-4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorobenzyl]piperazin-2-yl}ethanol
  • MLS000732755
  • SMR000316113

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Inositol monophosphatase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania donovani myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Entamoeba histolytica myo-inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trichomonas vaginalis myo inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus granulosus inositol monophosphatase 1 Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma mansoni inositol monophosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma japonicum ko:K01092 myo-inositol-1(or 4)-monophosphatase [EC3.1.3.25], putative Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania mexicana myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Loa Loa (eye worm) inositol-1 Get druggable targets OG5_126810 All targets in OG5_126810
Mycobacterium ulcerans extragenic suppressor protein SuhB Get druggable targets OG5_126810 All targets in OG5_126810
Trichomonas vaginalis myo inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Neospora caninum hypothetical protein Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma brucei gambiense inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania infantum myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania braziliensis myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma mansoni inositol monophosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Trichomonas vaginalis inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma congolense inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus multilocularis inositol monophosphatase 1 Get druggable targets OG5_126810 All targets in OG5_126810
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB Get druggable targets OG5_126810 All targets in OG5_126810
Brugia malayi Inositol-1 Get druggable targets OG5_126810 All targets in OG5_126810
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni pap-inositol-14-phosphatase Inositol monophosphatase 1   277 aa 279 aa 22.9 %
Trypanosoma brucei gambiense inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 309 aa 27.8 %
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 307 aa 22.5 %
Loa Loa (eye worm) hypothetical protein Inositol monophosphatase 1   277 aa 298 aa 23.8 %
Trichomonas vaginalis inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 268 aa 22.4 %
Trichomonas vaginalis myo inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 276 aa 21.4 %
Brugia malayi Inositol monophosphatase family protein Inositol monophosphatase 1   277 aa 238 aa 21.8 %
Onchocerca volvulus Putative 28S ribosomal protein S10, mitochondrial Inositol monophosphatase 1   277 aa 271 aa 46.1 %
Entamoeba histolytica 3(2),5-bisphosphate nucleotidase, putative Inositol monophosphatase 1   277 aa 263 aa 24.0 %
Trypanosoma congolense inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 304 aa 28.9 %
Onchocerca volvulus Putative trans-2-enoyl-CoA reductase 1, mitochondrial Inositol monophosphatase 1   277 aa 278 aa 23.0 %
Trypanosoma cruzi inositol polyphosphate 1-phosphatase, putative Inositol monophosphatase 1   277 aa 291 aa 23.7 %
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 306 aa 22.5 %
Schistosoma japonicum ko:K01082 3'(2'), 5'-bisphosphate nucleotidase [EC3.1.3.7], putative Inositol monophosphatase 1   277 aa 275 aa 21.5 %
Trypanosoma cruzi myo-inositol-1 phosphatase, putative Inositol monophosphatase 1   277 aa 284 aa 30.6 %
Trypanosoma brucei inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 304 aa 27.3 %
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 300 aa 22.0 %
Entamoeba histolytica 3(2),5-bisphosphate nucleotidase, putative Inositol monophosphatase 1   277 aa 287 aa 22.3 %
Trichomonas vaginalis inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 258 aa 21.7 %
Dictyostelium discoideum 3',5'-bisphosphate nucleotidase Inositol monophosphatase 1   277 aa 230 aa 25.2 %
Trichomonas vaginalis diphosphonucleoside phosphohydrolase, putative Inositol monophosphatase 1   277 aa 263 aa 21.7 %
Dictyostelium discoideum 3',5'-bisphosphate nucleotidase 1 Inositol monophosphatase 1   277 aa 275 aa 22.2 %
Onchocerca volvulus Inositol monophosphatase 1   277 aa 238 aa 22.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.0611 0.1683
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0022 0.0157 0.0433
Echinococcus granulosus GTP binding nuclear protein Ran 0.0025 0.0216 0.0298
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0025 0.0216 0.0298
Schistosoma mansoni importin beta-1 0.0034 0.0403 0.0556
Toxoplasma gondii exonuclease III APE 0.0022 0.0157 0.0157
Mycobacterium ulcerans peptide deformylase 0.0502 1 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0045 0.0611 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0022 0.0157 0.0433
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.0611 0.1683
Trichomonas vaginalis ap endonuclease, putative 0.0022 0.0157 0.2569
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.0502 1 1
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0045 0.0611 0.0461
Trypanosoma brucei importin beta-1 subunit, putative 0.0034 0.0403 0.111
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0025 0.0216 0.0596
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0045 0.0611 1
Toxoplasma gondii HEAT repeat-containing protein 0.0034 0.0403 0.0403
Brugia malayi hypothetical protein 0.0361 0.7106 1
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0368 0.7244 1
Echinococcus granulosus inositol monophosphatase 1 0.0045 0.0611 0.0843
Trypanosoma cruzi Peptide deformylase 2, putative 0.0192 0.3628 1
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0025 0.0216 1
Plasmodium falciparum peptide deformylase 0.0502 1 1
Treponema pallidum polypeptide deformylase (def) 0.0502 1 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0028 0.0269 0.4406
Toxoplasma gondii hypothetical protein 0.0502 1 1
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0025 0.0216 0.0216
Brugia malayi Inositol-1 0.0045 0.0611 0.0859
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0022 0.0157 0.0217
Entamoeba histolytica hypothetical protein 0.0028 0.0269 0.4406
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0025 0.0216 0.0298
Echinococcus granulosus importin subunit beta 1 0.0034 0.0403 0.0556
Loa Loa (eye worm) inositol-1 0.0045 0.0611 0.0843
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.0502 1 1
Trypanosoma cruzi Peptide deformylase 2, putative 0.0192 0.3628 1
Plasmodium vivax importin-beta 2, putative 0.0034 0.0403 0.0403
Leishmania major importin beta-1 subunit, putative 0.0028 0.0269 0.0742
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0045 0.0611 0.0461
Echinococcus multilocularis snurportin 1 0.0368 0.7244 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0022 0.0157 0.0217
Trypanosoma brucei Polypeptide deformylase 1 0.0192 0.3628 1
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0045 0.0611 1
Entamoeba histolytica Ran family GTPase 0.0025 0.0216 0.3539
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0022 0.0157 0.0157
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0192 0.3628 1
Schistosoma mansoni ap endonuclease 0.0022 0.0157 0.0217
Trypanosoma brucei importin beta-1 subunit, putative 0.0034 0.0403 0.111
Plasmodium vivax peptide deformylase, putative 0.0502 1 1
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0045 0.0611 0.0611
Trichomonas vaginalis ran, putative 0.0025 0.0216 0.3539
Schistosoma mansoni inositol monophosphatase 0.0045 0.0611 0.0843
Leishmania major polypeptide deformylase-like protein, putative 0.0192 0.3628 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0403 0.0556
Trypanosoma brucei Peptide deformylase 2 0.0192 0.3628 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0022 0.0157 0.0217
Trichomonas vaginalis inositol monophosphatase, putative 0.0045 0.0611 1
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0025 0.0216 0.0216
Trichomonas vaginalis ap endonuclease, putative 0.0022 0.0157 0.2569
Trichomonas vaginalis importin beta-1, putative 0.0028 0.0269 0.4406
Schistosoma mansoni ran 0.0025 0.0216 0.0298
Plasmodium falciparum importin beta, putative 0.0034 0.0403 0.0403
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0192 0.3628 1
Brugia malayi Importin beta-1 subunit 0.0034 0.0403 0.0567
Brugia malayi RNA, U transporter 1 0.0098 0.1706 0.2401
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0025 0.0216 0.0596
Schistosoma mansoni hypothetical protein 0.0368 0.7244 1
Onchocerca volvulus 0.0361 0.7106 0.5
Schistosoma mansoni ran 0.0025 0.0216 0.0298
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0028 0.0269 0.4406
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.004 0.0515 0.0364
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0025 0.0216 0.0216
Leishmania major GTP-binding protein, putative 0.0025 0.0216 0.0596
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.0502 1 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0022 0.0157 0.2569
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0022 0.0157 0.726
Echinococcus granulosus snurportin 1 0.0368 0.7244 1
Schistosoma mansoni ap endonuclease 0.0022 0.0157 0.0217
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0025 0.0216 0.0304
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.0611 0.1683
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0022 0.0157 0.0433
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0025 0.0216 0.0596
Echinococcus multilocularis inositol monophosphatase 1 0.0045 0.0611 0.0843
Loa Loa (eye worm) hypothetical protein 0.0361 0.7106 0.981
Schistosoma mansoni inositol monophosphatase 0.0045 0.0611 0.0843
Echinococcus multilocularis importin subunit beta 1 0.0034 0.0403 0.0556
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0022 0.0157 0.0157
Trypanosoma cruzi importin beta-1 subunit, putative 0.0028 0.0269 0.0742
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0022 0.0157 0.0433
Brugia malayi exodeoxyribonuclease III family protein 0.0022 0.0157 0.0221
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.0611 0.1683

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.6511 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 1.7783 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 100 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (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

Bibliographic References

No literature references available for this target.

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