Detailed information for compound 1721310

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 550.528 | Formula: C29H25F3N4O4
  • H donors: 2 H acceptors: 5 LogP: 5.48 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(Nc1n(C)nnc1c1ccc(cc1)c1ccc(cc1)C1(CC1)C(=O)O)O[C@@H](c1cccc(c1)C(F)(F)F)C
  • InChi: 1S/C29H25F3N4O4/c1-17(21-4-3-5-23(16-21)29(30,31)32)40-27(39)33-25-24(34-35-36(25)2)20-8-6-18(7-9-20)19-10-12-22(13-11-19)28(14-15-28)26(37)38/h3-13,16-17H,14-15H2,1-2H3,(H,33,39)(H,37,38)/t17-/m1/s1
  • InChiKey: HKSCEHNRNXWQAZ-QGZVFWFLSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysophosphatidic acid receptor 3 Starlite/ChEMBL References
Homo sapiens lysophosphatidic acid receptor 1 Starlite/ChEMBL References

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
Schistosoma mansoni hypothetical protein 0.0012 0 0.5
Toxoplasma gondii transporter, cation channel family protein 0.0012 0 0.5
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.023 0.2971 0.2971
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0746 1 1
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0012 0 0.5
Schistosoma mansoni two-pore calcium channel 0.0012 0 0.5
Toxoplasma gondii hypothetical protein 0.0012 0 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0012 0 0.5
Schistosoma mansoni voltage-gated cation channel 0.0012 0 0.5
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0746 1 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0012 0 0.5
Schistosoma mansoni calcium channel voltage-dependent p/q type alpha 1a-related 0.0012 0 0.5
Schistosoma mansoni voltage-gated ion channel 0.0012 0 0.5
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0746 1 0.5
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0746 1 1
Echinococcus multilocularis sodium channel protein 0.0182 0.2323 1
Schistosoma mansoni voltage-gated potassium channel 0.0012 0 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0012 0 0.5
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0746 1 1
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0746 1 0.5
Toxoplasma gondii transporter, cation channel family protein 0.0012 0 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0012 0 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0012 0 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0012 0 0.5
Schistosoma mansoni transient receptor potential cation channel subfamily m member 0.0012 0 0.5
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0746 1 1
Schistosoma mansoni vesicular amine transporter 0.0012 0 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0012 0 0.5
Schistosoma mansoni transient receptor potential channel 0.0012 0 0.5
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0746 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0012 0 0.5
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.023 0.2971 0.2971
Schistosoma mansoni voltage-gated potassium channel 0.0012 0 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0012 0 0.5
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0182 0.2323 0.7818
Schistosoma mansoni calcium-activated potassium channel 0.0012 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.023 0.2971 1
Trypanosoma cruzi hypothetical protein, conserved 0.023 0.2971 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0012 0 0.5
Schistosoma mansoni transient receptor potential cation channel subfamily m member 0.0012 0 0.5
Toxoplasma gondii transporter, cation channel family protein 0.0012 0 0.5
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0182 0.2323 1
Schistosoma mansoni ryanodine receptor related 0.0012 0 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0012 0 0.5
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0746 1 1
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0012 0 0.5
Schistosoma mansoni voltage-dependent calcium channel 0.0012 0 0.5
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0516 0.6868 0.5
Schistosoma mansoni high voltage-activated calcium channel Cav2A 0.0012 0 0.5
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0012 0 0.5
Schistosoma mansoni transient receptor potential cation channel subfamily m member 0.0012 0 0.5
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0012 0 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0012 0 0.5
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0012 0 0.5
Schistosoma mansoni transient receptor potential cation channel subfamily m member 0.0012 0 0.5
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0012 0 0.5
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0746 1 1
Leishmania major hypothetical protein, conserved 0.023 0.2971 1
Schistosoma mansoni high voltage-activated calcium channel Cav1 0.0012 0 0.5
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0012 0 0.5
Echinococcus granulosus sodium channel protein 0.0182 0.2323 1
Schistosoma mansoni 60S ribosomal protein L21 0.0012 0 0.5
Schistosoma mansoni voltage-gated potassium channel KCNQ 0.0012 0 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0012 0 0.5
Schistosoma mansoni transient receptor potential channel 0.0012 0 0.5
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0012 0 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0012 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0012 0 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0012 0 0.5
Onchocerca volvulus 0.0746 1 1
Toxoplasma gondii hypothetical protein 0.0012 0 0.5
Schistosoma mansoni transient receptor potential channel 0.0012 0 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0012 0 0.5
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0746 1 0.5
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.023 0.2971 1
Schistosoma mansoni voltage-gated potassium channel 0.0012 0 0.5
Schistosoma mansoni transient receptor potential cation channel subfamily m member 0.0012 0 0.5
Schistosoma mansoni transient receptor potential channel 4 0.0012 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 18 nM Calcium Flux Assay Using Fluorometric Imaging Plate Reader (FLIPR) Assay BINDINGDB. No reference
IC50 (binding) = 132 nM Calcium Flux Assay Using Fluorometric Imaging Plate Reader (FLIPR) Assay BINDINGDB. No reference
IC50 (functional) = 0.017 uM Antagonist activity at human recombinant LPA1 expressed in chem-1 cells assessed as inhibition of LPA-induced intracellular calcium mobilization incubated for 30 mins prior to LPA-challenge measured over 100 secs by FLIPR assay ChEMBL. 22894757
IC50 (functional) = 0.132 uM Antagonist activity at human recombinant LPA3 expressed in chem-1 cells assessed as inhibition of LPA-induced intracellular calcium mobilization incubated for 30 mins prior to LPA-challenge measured over 100 secs by FLIPR assay ChEMBL. 22894757
IC50 (functional) = 0.34 uM Antagonist activity at LPA1 in human lung fibroblasts assessed as inhibition of LPA-induced contraction after 18 hrs by 3D collagen gel contraction assay ChEMBL. 22894757

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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