Detailed information for compound 1825311

Basic information

Technical information
  • TDR Targets ID: 1825311
  • Name: T5234736
  • MW: 347.841 | Formula: C21H18ClN3
  • H donors: 2 H acceptors: 1 LogP: 5.18 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)NC(c1c(C)[nH]c2c1cccc2)c1cccnc1
  • InChi: 1S/C21H18ClN3/c1-14-20(18-6-2-3-7-19(18)24-14)21(15-5-4-12-23-13-15)25-17-10-8-16(22)9-11-17/h2-13,21,24-25H,1H3
  • InChiKey: VUJJZSHDRCEVLA-UHFFFAOYSA-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 vitamin D (1,25- dihydroxyvitamin D3) receptor 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
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi steroid hormone receptor vitamin D (1,25- dihydroxyvitamin D3) receptor 427 aa 416 aa 24.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.004 0.1436 0.1436
Echinococcus granulosus baculoviral IAP repeat containing protein 0.0127 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0027 0.0195 0.0195
Toxoplasma gondii aldehyde dehydrogenase 0.006 0.3392 0.5
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.006 0.3392 0.3392
Onchocerca volvulus Deterin homolog 0.0127 1 1
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0127 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.004 0.1436 0.1436
Schistosoma mansoni inhibitor of apoptosis (iap) domain family member 0.0127 1 1
Loa Loa (eye worm) hypothetical protein 0.004 0.1436 0.1436
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.006 0.3392 0.5
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.006 0.3392 0.5
Loa Loa (eye worm) hypothetical protein 0.0127 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.3392 0.5
Echinococcus multilocularis baculoviral IAP repeat containing protein 0.0127 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.004 0.1436 0.1436
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.3392 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.3392 0.5
Loa Loa (eye worm) hypothetical protein 0.0027 0.0195 0.0195
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 0.3392 0.3392
Onchocerca volvulus 0.0127 1 1
Schistosoma mansoni hypothetical protein 0.0127 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.3392 0.3392
Schistosoma mansoni hypothetical protein 0.0027 0.0195 0.0195
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.3392 0.3392
Schistosoma mansoni inhibitor of apoptosis protein 0.0127 1 1
Echinococcus multilocularis inhibitor of apoptosis protein 0.0127 1 1
Echinococcus granulosus inhibitor of apoptosis protein 0.0127 1 1
Loa Loa (eye worm) hypothetical protein 0.0127 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3.2 uM Inhibition of 1,25(OH)2D3-induced VDR (unknown origin)-mediated CYP24A1 transcription expressed in HEK293T cells after 16 hrs by luciferase reporter gene assay ChEMBL. 24799995
IC50 (binding) > 75 uM Inhibition of LG190178-induced VDR-LBD (unknown origin)-SRC2-3 interaction after 2 hrs by fluorescence polarization assay ChEMBL. 24799995
LC50 (ADMET) > 100 uM Cytotoxicity against HEK293T cells after 16 hrs by CellTiter-Glo assay ChEMBL. 24799995

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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