Detailed information for compound 1486976

Basic information

Technical information
  • TDR Targets ID: 1486976
  • Name: 2-amino-3-(9-naphthalen-1-ylfluoren-9-yl)sulf anylpropanoic acid
  • MW: 411.515 | Formula: C26H21NO2S
  • H donors: 2 H acceptors: 2 LogP: 2.91 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(C(=O)O)CSC1(c2ccccc2c2c1cccc2)c1cccc2c1cccc2
  • InChi: 1S/C26H21NO2S/c27-24(25(28)29)16-30-26(21-15-7-9-17-8-1-2-10-18(17)21)22-13-5-3-11-19(22)20-12-4-6-14-23(20)26/h1-15,24H,16,27H2,(H,28,29)
  • InChiKey: MLVVICBYRJUQFB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-amino-3-[9-(1-naphthyl)fluoren-9-yl]sulfanyl-propanoic acid
  • 2-amino-3-[[9-(1-naphthyl)-9-fluorenyl]thio]propanoic acid
  • 2-amino-3-[[9-(1-naphthyl)fluoren-9-yl]thio]propionic acid
  • 2-amino-3-(9-naphthalen-1-ylfluoren-9-yl)sulfanyl-propanoic acid
  • 27486-83-5
  • NSC123527

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Staphylococcus aureus (strain N315) Probable nicotinate-nucleotide adenylyltransferase Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Treponema pallidum hypothetical protein Get druggable targets OG5_131883 All targets in OG5_131883
Mycobacterium ulcerans bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein Get druggable targets OG5_131883 All targets in OG5_131883
Mycobacterium tuberculosis Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic Get druggable targets OG5_131883 All targets in OG5_131883
Plasmodium vivax nicotinate-nucleotide adenylyltransferase, putative Get druggable targets OG5_131883 All targets in OG5_131883
Plasmodium yoelii Predicted nucleotidyltransferase, putative Get druggable targets OG5_131883 All targets in OG5_131883
Plasmodium berghei nicotinamide/nicotinic acid mononucleotide adenylyltransferase, putative Get druggable targets OG5_131883 All targets in OG5_131883
Babesia bovis cytidylyltransferase family protein Get druggable targets OG5_131883 All targets in OG5_131883
Plasmodium knowlesi nicotinamide/nicotinic acid mononucleotide adenylyltransferase, putative Get druggable targets OG5_131883 All targets in OG5_131883
Theileria parva hypothetical protein, conserved Get druggable targets OG5_131883 All targets in OG5_131883
Plasmodium falciparum nicotinamide/nicotinic acid mononucleotide adenylyltransferase Get druggable targets OG5_131883 All targets in OG5_131883
Mycobacterium leprae PROBABLE NICOTINATE-NUCLEOTIDE ADENYLYLTRANSFERASE NADD (DEAMIDO-NAD(+) PYROPHOSPHORYLASE) (DEAMIDO-NAD(+) DIPHOSPHORYLASE) (NIC Get druggable targets OG5_131883 All targets in OG5_131883
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trichomonas vaginalis nicotinamide mononucleotide adenylyltransferase, putative Probable nicotinate-nucleotide adenylyltransferase   189 aa 205 aa 19.0 %
Giardia lamblia Nicotinamide-nucleotide adenylyltransferase Probable nicotinate-nucleotide adenylyltransferase   189 aa 153 aa 24.2 %
Trypanosoma cruzi hypothetical protein, conserved Probable nicotinate-nucleotide adenylyltransferase   189 aa 200 aa 20.5 %
Trichomonas vaginalis nicotinamide mononucleotide adenylyltransferase, putative Probable nicotinate-nucleotide adenylyltransferase   189 aa 210 aa 23.8 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Plasmodium knowlesi cytoskeleton associated protein, putative Probable nicotinate-nucleotide adenylyltransferase   189 aa 170 aa 23.5 %
Giardia lamblia Nicotinamide-nucleotide adenylyltransferase Probable nicotinate-nucleotide adenylyltransferase   189 aa 247 aa 20.6 %
Entamoeba histolytica NMN adenylyltransferase, putative Probable nicotinate-nucleotide adenylyltransferase   189 aa 204 aa 24.5 %
Trypanosoma brucei variant surface glycoprotein (VSG, atypical), putative Probable nicotinate-nucleotide adenylyltransferase   189 aa 171 aa 20.5 %
Entamoeba histolytica nicotinamide nucleotide adenylyltransferase, putative Probable nicotinate-nucleotide adenylyltransferase   189 aa 204 aa 24.5 %
Trypanosoma cruzi hypothetical protein, conserved Probable nicotinate-nucleotide adenylyltransferase   189 aa 200 aa 21.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0.0131 0.1035
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 0.0131 0.5
Plasmodium falciparum nicotinamide/nicotinic acid mononucleotide adenylyltransferase 0.0345 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1264 1
Echinococcus granulosus kinesin family 1 0.0247 0.7017 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0131 0.5
Brugia malayi Kinesin motor domain containing protein 0.0032 0.0403 0.3184
Treponema pallidum hypothetical protein 0.0345 1 0.5
Leishmania major DNA polymerase eta, putative 0.0023 0.0131 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0131 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.0679 0.5371
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0131 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0131 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0131 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0131 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0131 0.5
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.0131 0.1035
Echinococcus multilocularis dna polymerase kappa 0.0023 0.0131 0.0186
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0131 0.5
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 0.0131 0.0186
Schistosoma mansoni hypothetical protein 0.0041 0.0679 0.1126
Echinococcus multilocularis dna polymerase eta 0.0023 0.0131 0.0186
Giardia lamblia Kinesin-5 0.0032 0.0403 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1264 1
Plasmodium vivax nicotinate-nucleotide adenylyltransferase, putative 0.0345 1 1
Mycobacterium ulcerans bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein 0.0345 1 1
Schistosoma mansoni hypothetical protein 0.0215 0.603 1
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.0131 0.1035
Mycobacterium tuberculosis Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic 0.0345 1 1
Trypanosoma brucei DNA polymerase eta, putative 0.0023 0.0131 0.5
Schistosoma mansoni kinesin eg-5 0.0032 0.0403 0.0668
Trypanosoma cruzi DNA polymerase eta, putative 0.0023 0.0131 0.5
Toxoplasma gondii kinesin motor domain-containing protein 0.0032 0.0403 0.5
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0023 0.0131 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1264 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0131 0.5
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 0.0131 0.5
Entamoeba histolytica kinesin, putative 0.0032 0.0403 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0131 0.5
Schistosoma mansoni DNA polymerase eta 0.0023 0.0131 0.0217
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0131 0.5
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 0.0131 0.0217
Loa Loa (eye worm) kinesin-like protein KLP2 0.0032 0.0403 0.3184
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0131 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0131 0.5
Echinococcus granulosus dna polymerase eta 0.0023 0.0131 0.0186
Leishmania major DNA polymerase kappa, putative 0.0023 0.0131 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0131 0.5
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 0.0131 0.0186
Echinococcus multilocularis kinesin family 1 0.0247 0.7017 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 0.0131 0.0217
Trypanosoma brucei unspecified product 0.0023 0.0131 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.0131 0.1035
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0131 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0131 0.5
Echinococcus granulosus dna polymerase kappa 0.0023 0.0131 0.0186
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0679 0.5371
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0131 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.1264 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 9.51 uM PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 27.7 uM PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.9433 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS for Inhibitors of WRN Helicase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.1093 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856] ChEMBL. No reference
Potency (functional) 56.2341 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (functional) 89.1251 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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