Detailed information for compound 512931

Basic information

Technical information
  • TDR Targets ID: 512931
  • Name: [9-(2-carboxyphenyl)-6-(diethylamino)xanthen- 3-ylidene]-diethylazanium chloride
  • MW: 479.01 | Formula: C28H31ClN2O3
  • H donors: 1 H acceptors: 2 LogP: 5.15 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(c1ccc2c(c1)oc1c(c2c2ccccc2C(=O)O)ccc(=[N+](CC)CC)c1)CC.[Cl-]
  • InChi: 1S/C28H30N2O3.ClH/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;/h9-18H,5-8H2,1-4H3;1H
  • InChiKey: PYWVYCXTNDRMGF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethyl-ammonium chloride
  • [9-(2-carboxyphenyl)-6-(diethylamino)-3-xanthenylidene]-diethylammonium chloride
  • [9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethyl-azanium chloride
  • rhodamine B
  • Rhodamines
  • [9-(2-carboxyphenyl)-6-diethylaminoxanthen-3-ylidene]-diethylazanium chloride
  • [9-(2-carboxyphenyl)-6-diethylamino-xanthen-3-ylidene]-diethyl-ammonium chloride
  • [9-(2-carboxyphenyl)-6-diethylamino-3-xanthenylidene]-diethylammonium chloride
  • [9-(2-carboxyphenyl)-6-diethylamino-xanthen-3-ylidene]-diethyl-azanium chloride
  • 105480-59-9
  • 11111-29-8
  • 248928-56-5
  • 3521-79-7
  • 53664-59-8
  • 81-88-9
  • 86513-49-7
  • 86893-15-4
  • Ammonium, [9-(o-carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-ylidene]diethyl-, chloride
  • C.I. 749
  • Calcozine Rhodamine BL
  • Calcozine Rhodamine BX
  • D & C Red No. 19
  • Diethyl-m-aminophenolphthalein hydrochloride
  • Ethanaminium, N-[9-(2-carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-ylidene]-N-ethyl-, chloride
  • NSC10475
  • Rhodamine B 500
  • WLN: T C666 BO EYJ EUK2&2 IR BVQ& MN2&2 &Q &G
  • [9-(o-Carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-ylidene] diethylammonium chloride
  • 02558_FLUKA
  • Rhodamine B solution
  • Certiqual Rhodamine
  • 252425_SIAL
  • 83689_FLUKA
  • NSC41837
  • (9-(o-Carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-ylidene) diethylammonium chloride
  • 11411 Red
  • 9-(2-Carboxyphenyl)-3,6-bis(diethylamino)xanthylium chloride
  • 9-O-Carboxyphenyl-6-diethylamino-3-ethylimino-3-isoxanthene, 3-ethochloride
  • ADC Rhodamine B
  • Acid Brilliant Pink B
  • Aizen Rhodamine BH
  • Aizen Rhodamine BHC
  • Akiriku Rhodamine B
  • Ammonium, (9-(o-carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-ylidene)diethyl-, chloride
  • Basazol Red 71P
  • Basic Rose Extract
  • Basic Rose Red
  • Basic Violet 10
  • Basonyl Red 540
  • Basonyl Red 545
  • Basonyl Red 545FL
  • Brilliant Pink B
  • C.I. 45170
  • C.I. Basic Violet 10
  • C.I. Food Red 15
  • C.I. No. 45170
  • CCRIS 3985
  • CI 45170
  • CI Basic Violet 10
  • CI Food Red 15
  • Calcozine Red BX
  • Calcozine Rhodamine BXP
  • Cerise Toner X 1127
  • Cerise Toner X1127
  • Cogilor Red 321.10
  • Cosmetic Brilliant Pink Bluish D Conc
  • D & C Red No.19
  • D and C Red No. 19
  • D&C Red 19
  • D&C Red No. 19
  • D&C red no.19
  • Diabasic Rhodamine B
  • EINECS 201-383-9
  • Edicol Suppa Rose BS
  • Edicol Supra Rose B
  • Edicol Supra Rose BS
  • Elcozine Rhodamine B
  • Eriosin Rhodamine B
  • Ethanaminium, N-(9-(2-carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-ylidene)-N-e- thyl-, chloride
  • Ethanaminium, N-(9-(2-carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-ylidene)-N-ethyl-, chloride (9CI)
  • Ethanaminium, N-(9-(2-carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-ylidene)-N-ethyl-,chloride
  • FD and C Red No. 19
  • FD&C Red No. 19
  • Food Red 15
  • Geranium Lake N
  • HSDB 5244
  • Hexacol Rhodamine B Extra
  • Ikada Rhodamine B
  • Iragen Red L-U
  • Mitsui Rhodamine BX
  • N-(9-(2-Carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-ylidene)-N-e- thylethanaminium chloride
  • NSC 10475
  • Red No. 213
  • Rheonine B
  • Rhodamine
  • Rhodamine B 20-7470
  • Rhodamine B Extra
  • Rhodamine B Extra M 310
  • Rhodamine B Extra S
  • Rhodamine B chloride
  • Rhodamine B500
  • Rhodamine B500 hydrochloride
  • Rhodamine BA
  • Rhodamine BA Export
  • Rhodamine BF
  • Rhodamine BL
  • Rhodamine BN
  • Rhodamine BS
  • Rhodamine BX
  • Rhodamine BXL
  • Rhodamine BXP
  • Rhodamine FB
  • Rhodamine FB CL
  • Rhodamine Lake Red B
  • Rhodamine O
  • Rhodamine S
  • Rhodamine S [Russian]
  • Rhodamine, Blue Shade
  • Rhodamine, tetraethyl-
  • Sicilian Cerise Toner A-7127
  • Symulex Magenta F
  • Symulex Pink F
  • Symulex Rhodamine B Toner F
  • Takaoka Rhodamine B
  • Tetraethyldiamino-o-carboxyphenyl xanthenyl chloride
  • Tetraethylrhodamine
  • Violet zasadita 10 [Czech]
  • Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, chloride
  • R6626_SIGMA

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens jun proto-oncogene Starlite/ChEMBL No references
Homo sapiens peroxisome proliferator-activated receptor delta Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor Get druggable targets OG5_131442 All targets in OG5_131442
Echinococcus granulosus Basic leucine zipper bZIP transcription factor Get druggable targets OG5_131442 All targets in OG5_131442
Brugia malayi bZIP transcription factor family protein Get druggable targets OG5_131442 All targets in OG5_131442
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131442 All targets in OG5_131442
Echinococcus granulosus jun protein Get druggable targets OG5_131442 All targets in OG5_131442
Echinococcus multilocularis jun protein Get druggable targets OG5_131442 All targets in OG5_131442
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi ecdysteroid receptor peroxisome proliferator-activated receptor delta 441 aa 369 aa 24.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0099 0.9688 1
Echinococcus multilocularis jun protein 0.0101 1 1
Echinococcus granulosus jun protein 0.0101 1 1
Schistosoma mansoni hypothetical protein 0.0082 0.787 1
Brugia malayi hypothetical protein 0.008 0.7559 0.7559
Schistosoma mansoni jun-related protein 0.0082 0.787 1
Onchocerca volvulus 0.008 0.7559 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0101 1 1
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0101 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) TP_TRANSPORTER: transepithelial transport of Rhodamine at a concentration of 10 uM in Caco-2 cells ChEMBL. 12948019
Activity (functional) TP_TRANSPORTER: transepithelial transport of Rhodamine at a concentration of 10 uM in MDR1-expressing MDCK cells ChEMBL. 12948019
Activity (binding) 0 Inhibition of synthetic amyloid beta42 fibrillization by light scattering analysis relative to control ChEMBL. 17284452
IC50 (binding) = 309.61 uM Inhibition of synthetic amyloid beta42 oligomerization by ELISA ChEMBL. 17284452
Inhibition (binding) = -0.9 % Inhibition of synthetic amyloid beta42 fibrillization by ThT fluorescence analysis relative to control ChEMBL. 17284452
Potency (functional) 13.8006 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the peroxisome proliferator-activated receptor delta (PPARd) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 17.3739 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the AP-1 signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 48.9662 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the androgen receptor (AR) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 61.1306 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the androgen receptor (AR) signaling pathway using the MDA cell line. (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

2 literature references were collected for this gene.

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