Detailed information for compound 1693381

Basic information

Technical information
  • TDR Targets ID: 1693381
  • Name: 1-[(3-fluorophenyl)methyl]pyrrolidine
  • MW: 179.234 | Formula: C11H14FN
  • H donors: 0 H acceptors: 0 LogP: 2.35 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1cccc(c1)CN1CCCC1
  • InChi: 1S/C11H14FN/c12-11-5-3-4-10(8-11)9-13-6-1-2-7-13/h3-5,8H,1-2,6-7,9H2
  • InChiKey: PRKCBGIXZFUCEF-UHFFFAOYSA-N  

Network

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Synonyms

  • 1-(3-fluorobenzyl)pyrrolidine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens solute carrier family 6 (neurotransmitter transporter), member 4 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis serotonin transporter Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Brugia malayi Sodium:neurotransmitter symporter family protein Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum ko:K05336 solute carrier family 6 (neurotransmitter transporter), invertebrate, putative Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Treponema pallidum sodium- and chloride- dependent transporter Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) solute carrier family 6 member 4 Get druggable targets OG5_128364 All targets in OG5_128364
Onchocerca volvulus Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) serotonin transporter b Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Echinococcus granulosus serotonin transporter Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma mansoni sodium/chloride dependent transporter Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma mansoni norepinephrine/norepinephrine transporter Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) norepinephrine transporter Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent noradrenaline transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum IPR000175,Sodium:neurotransmitter symporter,domain-containing Get druggable targets OG5_128364 All targets in OG5_128364

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Sodium:neurotransmitter symporter family protein solute carrier family 6 (neurotransmitter transporter), member 4 630 aa 574 aa 31.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0073 0.0882 0.0882
Mycobacterium ulcerans cytochrome P450 125A7 Cyp125A7 0.0077 0.1093 0.1896
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0077 0.1093 1
Mycobacterium ulcerans cytochrome P450 150A6 Cyp150A6 0.0077 0.1093 0.1896
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0077 0.1093 1
Mycobacterium ulcerans cytochrome P450 188A3 Cyp188A3 0.0077 0.1093 0.1896
Treponema pallidum sodium- and chloride- dependent transporter 0.0073 0.0882 0.5
Mycobacterium ulcerans cytochrome P450 136A2 Cyp136A2 0.0077 0.1093 0.1896
Mycobacterium leprae putative cytochrome p450 0.0077 0.1093 0.5
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0077 0.1093 1
Mycobacterium ulcerans cytochrome P450 143A3 Cyp143A3 0.0077 0.1093 0.1896
Leishmania major cytochrome p450-like protein 0.0077 0.1093 0.1896
Mycobacterium ulcerans cytochrome P450 187A5 Cyp187A5 0.0077 0.1093 0.1896
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0232 1 1
Mycobacterium ulcerans cytochrome P450 142A3 Cyp142A3 0.0077 0.1093 0.1896
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0077 0.1093 1
Mycobacterium ulcerans cytochrome P450 51B1 Cyp51B1 0.0077 0.1093 0.1896
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0077 0.1093 1
Echinococcus multilocularis serotonin transporter 0.0073 0.0882 0.0959
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0077 0.1093 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.0882 0.0882
Loa Loa (eye worm) hypothetical protein 0.0063 0.033 0.033
Echinococcus multilocularis 0.0077 0.1093 0.1274
Brugia malayi Cytochrome P450 family protein 0.014 0.4739 0.461
Schistosoma mansoni lipoxygenase 0.0178 0.6938 1
Brugia malayi Cytochrome P450 family protein 0.0077 0.1093 0.0874
Brugia malayi cytochrome P450 0.0077 0.1093 0.0874
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0077 0.1093 1
Trypanosoma cruzi cytochrome P450, putative 0.014 0.4739 1
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0077 0.1093 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.0882 0.0882
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0077 0.1093 1
Mycobacterium ulcerans cytochrome P450 124A1, Cyp124A1 0.0077 0.1093 0.1896
Mycobacterium ulcerans cytochrome P450 144A4 Cyp144A4 0.0077 0.1093 0.1896
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0073 0.0882 0.0959
Mycobacterium ulcerans cytochrome P450 189A7 Cyp189A7 0.0077 0.1093 0.1896
Mycobacterium ulcerans cytochrome P450 143A4 Cyp143A4 0.0077 0.1093 0.1896
Trypanosoma cruzi cytochrome P450, putative 0.014 0.4739 1
Mycobacterium ulcerans cytochrome P450 187A4 Cyp187A4 0.0077 0.1093 0.1896
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0077 0.1093 1
Brugia malayi Cytochrome P450 family protein 0.014 0.4739 0.461
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0077 0.1093 1
Toxoplasma gondii cytochrome p450 superfamily protein 0.0077 0.1093 0.5
Schistosoma mansoni sodium/chloride dependent transporter 0.0073 0.0882 0.0959
Schistosoma mansoni hypothetical protein 0.0077 0.1093 0.1274
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0073 0.0882 0.0658
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0077 0.1093 1
Schistosoma mansoni cytochrome P450 0.0077 0.1093 0.1274
Loa Loa (eye worm) cytochrome P450 family protein 0.0135 0.4445 0.4445
Loa Loa (eye worm) cytochrome P450 family protein 0.014 0.4739 0.4739
Mycobacterium ulcerans cytochrome P450 123A3 Cyp123A3 0.0077 0.1093 0.1896
Mycobacterium ulcerans cytochrome P450 140A5 Cyp140A5 0.0077 0.1093 0.1896
Onchocerca volvulus 0.0073 0.0882 0.5
Loa Loa (eye worm) serotonin transporter b 0.0073 0.0882 0.0882
Echinococcus granulosus cytochrome P450 2K1 0.0077 0.1093 0.1274
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.014 0.4739 1
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0178 0.6938 1
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0077 0.1093 1
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0077 0.1093 1
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0077 0.1093 1
Mycobacterium ulcerans cytochrome P450 105Q4 Cyp105Q4 0.0077 0.1093 0.1896
Loa Loa (eye worm) cytochrome P450 0.0077 0.1093 0.1093
Mycobacterium ulcerans cytochrome P450 126A3 Cyp126A3 0.0077 0.1093 0.1896
Loa Loa (eye worm) cytochrome P450 family protein 0.014 0.4739 0.4739
Mycobacterium ulcerans cytochrome p450 150 cyp150 0.0077 0.1093 0.1896
Loa Loa (eye worm) solute carrier family 6 member 4 0.0073 0.0882 0.0882
Leishmania major cytochrome p450-like protein 0.014 0.4739 1
Mycobacterium ulcerans cytochrome P450 108B4 Cyp108B4 0.0077 0.1093 0.1896
Leishmania major cytochrome p450-like protein 0.0077 0.1093 0.1896
Mycobacterium ulcerans cytochrome P450 191A3 Cyp191A3 0.0077 0.1093 0.1896
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0077 0.1093 1
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0077 0.1093 0.1896
Loa Loa (eye worm) norepinephrine transporter 0.0073 0.0882 0.0882
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0077 0.1093 1
Trypanosoma brucei cytochrome P450, putative 0.014 0.4739 1
Loa Loa (eye worm) CYP4Cod1 0.014 0.4739 0.4739
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0178 0.6938 1
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0077 0.1093 1
Brugia malayi Cytochrome P450 family protein 0.0135 0.4445 0.4309
Mycobacterium leprae Conserved hypothetical protein 0.0077 0.1093 0.5
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0077 0.1093 1
Echinococcus granulosus serotonin transporter 0.0073 0.0882 0.0959
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0077 0.1093 1
Schistosoma mansoni lipoxygenase 0.0105 0.2743 0.3737

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) < 50 % Displacement of [3H](+)-pentazocine from sigma1 receptor in rat brain homogenate at 10 uM ChEMBL. 22607684
Inhibition (binding) < 50 % Inhibition of DAT at 10 uM ChEMBL. 22607684
Inhibition (binding) < 50 % Inhibition of NET at 10 uM ChEMBL. 22607684
Ki (binding) Inhibition of D1 dopamine receptor ChEMBL. 22607684
Ki (binding) Inhibition of M1 muscarinic receptor ChEMBL. 22607684
Ki (binding) Inhibition of M4 muscarinic receptor ChEMBL. 22607684
Ki (binding) Inhibition of D3 dopamine receptor ChEMBL. 22607684
Ki (binding) Inhibition of 5-HT2A receptor ChEMBL. 22607684
Ki (binding) Inhibition of alpha2A adrenergic receptor ChEMBL. 22607684
Ki (binding) Inhibition of D5 dopamine receptor ChEMBL. 22607684
Ki (binding) Inhibition of beta1 adrenergic receptor ChEMBL. 22607684
Ki (binding) Inhibition of alpha1D adrenergic receptor ChEMBL. 22607684
Ki (binding) Inhibition of 5-HT6 receptor ChEMBL. 22607684
Ki (binding) Inhibition of 5-HT3 receptor ChEMBL. 22607684
Ki (binding) Inhibition of M5 muscarinic receptor ChEMBL. 22607684
Ki (binding) Inhibition of beta3 adrenergic receptor ChEMBL. 22607684
Ki (binding) Inhibition of M2 muscarinic receptor ChEMBL. 22607684
Ki (binding) Inhibition of 5-HT1D receptor ChEMBL. 22607684
Ki (binding) Inhibition of 5-HT1B receptor ChEMBL. 22607684
Ki (binding) Inhibition of 5-HT2B receptor ChEMBL. 22607684
Ki (binding) Inhibition of M3 muscarinic receptor ChEMBL. 22607684
Ki (binding) Inhibition of 5-HT5A receptor ChEMBL. 22607684
Ki (binding) Inhibition of H4 receptor ChEMBL. 22607684
Ki (binding) Inhibition of H1 receptor ChEMBL. 22607684
Ki (binding) Inhibition of D2 dopamine receptor ChEMBL. 22607684
Ki (binding) Inhibition of 5-HT1A receptor ChEMBL. 22607684
Ki (binding) Inhibition of mu opioid receptor ChEMBL. 22607684
Ki (binding) Inhibition of 5-HT2C receptor ChEMBL. 22607684
Ki (binding) Inhibition of alpha2C adrenergic receptor ChEMBL. 22607684
Ki (binding) Inhibition of alpha1B adrenergic receptor ChEMBL. 22607684
Ki (binding) Inhibition of alpha1A adrenergic receptor ChEMBL. 22607684
Ki (binding) Inhibition of alpha2B adrenergic receptor ChEMBL. 22607684
Ki (binding) Inhibition of H2 receptor ChEMBL. 22607684
Ki (binding) Inhibition of delta opioid receptor ChEMBL. 22607684
Ki (binding) Inhibition of 5-HT7 receptor ChEMBL. 22607684
Ki (binding) Inhibition of kappa opioid receptor ChEMBL. 22607684
Ki (binding) Inhibition of beta2 adrenergic receptor ChEMBL. 22607684
Ki (binding) Inhibition of 5-HT1E receptor ChEMBL. 22607684
Ki (binding) Inhibition of H3 receptor ChEMBL. 22607684
Ki (binding) > 10000 nM Inhibition of SERT ChEMBL. 22607684

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.

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