Detailed information for compound 1255599

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 549.567 | Formula: C27H34F7N3O
  • H donors: 1 H acceptors: 2 LogP: 5.1 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: Cc1ccc(nc1)CNCC1(F)CCN(CC1)C(=O)C12CC3CC(C1)CC(C2)(C3)C(C(C(F)(F)F)F)(F)F
  • InChi: 1S/C27H34F7N3O/c1-17-2-3-20(36-13-17)14-35-16-25(29)4-6-37(7-5-25)22(38)23-9-18-8-19(10-23)12-24(11-18,15-23)26(30,31)21(28)27(32,33)34/h2-3,13,18-19,21,35H,4-12,14-16H2,1H3
  • InChiKey: KLRNAVFHYDLHNI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0055 1 1
Entamoeba histolytica hypothetical protein 0.0015 0.0776 0.5
Echinococcus multilocularis organic anion transporting polypeptide 30B 0.0029 0.4138 0.4138
Giardia lamblia MRP-like ABC transporter 0.0015 0.0776 0.0029
Echinococcus granulosus agrin 0.002 0.2011 0.2011
Giardia lamblia ABC transporter, putative 0.0015 0.0776 0.0029
Brugia malayi hypothetical protein 0.0029 0.4138 0.3645
Trypanosoma brucei protein kinase, putative 0.0055 1 1
Loa Loa (eye worm) hypothetical protein 0.002 0.2011 0.1989
Echinococcus multilocularis mitogen activated protein kinase 3 0.0055 1 1
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0055 1 1
Loa Loa (eye worm) hypothetical protein 0.002 0.2011 0.1989
Loa Loa (eye worm) kazal-type serine protease inhibitor domain-containing protein 0.002 0.2011 0.1989
Trichomonas vaginalis CMGC family protein kinase 0.0055 1 0.5
Echinococcus granulosus organic anion transporting polypeptide 30B 0.0029 0.4138 0.4138
Loa Loa (eye worm) ABC transporter transmembrane region family protein 0.0015 0.0776 0.0751
Giardia lamblia Multidrug resistance-associated protein 1 0.0015 0.0776 0.0029
Loa Loa (eye worm) hypothetical protein 0.002 0.2011 0.1989
Loa Loa (eye worm) hypothetical protein 0.002 0.2011 0.1989
Loa Loa (eye worm) hypothetical protein 0.0029 0.4138 0.4122
Onchocerca volvulus 0.0029 0.4138 1
Giardia lamblia Kinase, CMGC MAPK 0.0055 1 1
Onchocerca volvulus 0.0029 0.4138 1
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0015 0.0776 0.0776
Trichomonas vaginalis CMGC family protein kinase 0.0055 1 0.5
Onchocerca volvulus Putative organic anion transporter 0.0029 0.4138 1
Brugia malayi Kazal-type serine protease inhibitor domain containing protein 0.002 0.2011 0.1339
Entamoeba histolytica ATP-binding cassette protein, putative 0.0015 0.0776 0.5
Schistosoma mansoni agrin 0.002 0.2011 0.1339
Brugia malayi Kazal-type serine protease inhibitor domain containing protein 0.002 0.2011 0.1339
Loa Loa (eye worm) hypothetical protein 0.0029 0.4138 0.4122
Echinococcus granulosus mitogen activated protein kinase 3 0.0055 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0055 1 1
Toxoplasma gondii Kazal-type serine protease inhibitor domain-containing protein 0.002 0.2011 0.1339
Schistosoma mansoni follistatin 0.002 0.2011 0.1339
Brugia malayi SPARC precursor 0.002 0.2011 0.1339
Toxoplasma gondii transporter, major facilitator family protein 0.0029 0.4138 0.3645
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0015 0.0776 0.0776
Onchocerca volvulus 0.0029 0.4138 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0055 1 1
Echinococcus multilocularis mitogen activated protein kinase 0.0055 1 1
Trypanosoma cruzi multidrug resistance protein E, putative 0.0015 0.0776 0.0776
Echinococcus granulosus multidrug resistance associated protein 7 0.0015 0.0776 0.0776
Echinococcus multilocularis follistatin 0.002 0.2011 0.2011
Loa Loa (eye worm) agrin synaptic family protein 0.002 0.2011 0.1989
Brugia malayi Kazal-type serine protease inhibitor domain containing protein 0.002 0.2011 0.1339
Schistosoma mansoni organic anion transporter 0.0029 0.4138 0.3645
Onchocerca volvulus 0.0029 0.4138 1
Echinococcus granulosus mitogen activated protein kinase 0.0055 1 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.4138 0.4122
Brugia malayi prostaglandin transporter 0.0029 0.4138 0.3645
Onchocerca volvulus 0.0029 0.4138 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0055 1 1
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0055 1 1
Onchocerca volvulus Putative organic anion transporter 0.0029 0.4138 1
Echinococcus granulosus multidrug resistance associated protein 1 0.0015 0.0776 0.0776
Loa Loa (eye worm) hypothetical protein 0.0029 0.4138 0.4122
Brugia malayi Kazal-type serine protease inhibitor domain containing protein 0.002 0.2011 0.1339
Echinococcus multilocularis agrin 0.002 0.2011 0.2011
Toxoplasma gondii Kazal-type serine protease inhibitor domain-containing protein 0.002 0.2011 0.1339
Echinococcus multilocularis Solute carrier organic anion transporter family 0.0029 0.4138 0.4138
Trichomonas vaginalis CMGC family protein kinase 0.0055 1 0.5
Entamoeba histolytica ABC transporter, putative 0.0015 0.0776 0.5
Brugia malayi sodium-independent organic anion transporter family protein 0.0029 0.4138 0.3645
Loa Loa (eye worm) hypothetical protein 0.0015 0.0776 0.0751
Loa Loa (eye worm) hypothetical protein 0.0029 0.4138 0.4122
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0055 1 1
Brugia malayi sodium-independent organic anion transporter family protein 0.0029 0.4138 0.3645
Trichomonas vaginalis CMGC family protein kinase 0.0055 1 0.5
Giardia lamblia Multidrug resistance-associated protein 1 0.0015 0.0776 0.0029
Schistosoma mansoni organic anion transporter 0.0029 0.4138 0.3645
Echinococcus granulosus follistatin 0.002 0.2011 0.2011
Toxoplasma gondii Kazal-type serine protease inhibitor domain-containing protein 0.002 0.2011 0.1339
Entamoeba histolytica ATP-binding cassette protein, putative 0.0015 0.0776 0.5
Entamoeba histolytica ATP-binding cassette protein, putative 0.0015 0.0776 0.5
Loa Loa (eye worm) sodium-independent organic anion transporter 0.0029 0.4138 0.4122
Toxoplasma gondii protease inhibitor PI2 0.002 0.2011 0.1339
Brugia malayi hypothetical protein 0.0029 0.4138 0.3645
Loa Loa (eye worm) hypothetical protein 0.0014 0.0749 0.0724
Loa Loa (eye worm) hypothetical protein 0.0015 0.0776 0.0751
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0055 1 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.4138 0.4122
Brugia malayi secreted modular calcium-binding protein 1 0.002 0.2011 0.1339
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0055 1 1
Toxoplasma gondii Kazal-type serine protease inhibitor domain-containing protein 0.002 0.2011 0.1339
Echinococcus multilocularis multidrug resistance associated protein 1 0.0015 0.0776 0.0776
Trypanosoma cruzi MFS transporter, putative 0.0029 0.4138 0.4138
Brugia malayi sodium-independent organic anion transporter family protein 0.0029 0.4138 0.3645
Loa Loa (eye worm) hypothetical protein 0.0029 0.4138 0.4122
Echinococcus multilocularis multidrug resistance associated protein 7 0.0015 0.0776 0.0776
Entamoeba histolytica multidrug resistance protein, putative 0.0015 0.0776 0.5
Echinococcus multilocularis expressed protein 0.002 0.2011 0.2011
Echinococcus granulosus Solute carrier organic anion transporter family 0.0029 0.4138 0.4138
Onchocerca volvulus Putative organic anion transporter 0.0029 0.4138 1
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0055 1 1
Entamoeba histolytica ATP-binding cassette protein, putative 0.0015 0.0776 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) Intrinsic activity at human 5-HT1A receptor expressed in CHO cells assessed as increase of serotonin-induced [35S]GTPgammaS binding ChEMBL. 20860381
Emax (functional) Intrinsic activity at human 5-HT1A receptor expressed in CHO cells assessed as increase of serotonin-induced [35S]GTPgammaS binding relative to serotonin ChEMBL. 20860381

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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