Detailed information for compound 1119645

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 349.215 | Formula: C16H14Cl2N4O
  • H donors: 1 H acceptors: 3 LogP: 3.16 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCn1ncc2c1ncc(c2Cl)C(=O)NCc1ccc(cc1)Cl
  • InChi: 1S/C16H14Cl2N4O/c1-2-22-15-12(9-21-22)14(18)13(8-19-15)16(23)20-7-10-3-5-11(17)6-4-10/h3-6,8-9H,2,7H2,1H3,(H,20,23)
  • InChiKey: VVVTVUWZXUCKPC-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 nuclear receptor subfamily 3, group C, member 1 (glucocorticoid 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.1409 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0036 0.3456 0.4427
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.1409 1
Brugia malayi PHD-finger family protein 0.0025 0.161 0.0234
Plasmodium falciparum acyl-CoA synthetase 0.0018 0.0405 0.5
Loa Loa (eye worm) PHD-finger family protein 0.0021 0.0894 0.0667
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0023 0.1214 0.151
Loa Loa (eye worm) hypothetical protein 0.0018 0.0405 0.0123
Trypanosoma cruzi ISWI complex protein 0.0015 0 0.5
Trypanosoma cruzi ISWI complex protein 0.0015 0 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0036 0.3456 0.4427
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0.0405 0.5
Loa Loa (eye worm) hypothetical protein 0.0018 0.0405 0.0123
Schistosoma mansoni zinc finger protein 0.002 0.0717 0.0891
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.1409 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.1409 0.124
Loa Loa (eye worm) hypothetical protein 0.0018 0.0405 0.0123
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.1409 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.006 0.7437 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.4261 0.4413
Brugia malayi Bromodomain containing protein 0.0038 0.3853 0.2845
Loa Loa (eye worm) hypothetical protein 0.0071 0.9283 1
Schistosoma mansoni hypothetical protein 0.0021 0.0894 0.1112
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.1409 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0017 0.0294 0.0366
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.1409 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.006 0.7437 1
Plasmodium vivax acyl-CoA synthetase, putative 0.0018 0.0405 0.5
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.1409 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.1409 1
Schistosoma mansoni bromodomain containing protein 0.0064 0.8037 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.3864 0.3972
Echinococcus granulosus zinc finger protein 0.002 0.0717 0.0592
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.1409 1
Loa Loa (eye worm) bromodomain containing protein 0.0018 0.0397 0.0114
Echinococcus granulosus fetal alzheimer antigen falz 0.0023 0.1214 0.1287
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.1409 0.5
Onchocerca volvulus 0.0024 0.1409 0.5
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.1409 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.1409 1
Trypanosoma brucei ISWI complex protein 0.0015 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0018 0.0405 0.0123
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.1409 1
Echinococcus multilocularis zinc finger protein 0.002 0.0717 0.0592
Loa Loa (eye worm) hypothetical protein 0.0043 0.4581 0.4769
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.0294 0.0366
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.1409 0.5
Entamoeba histolytica acyl-coA synthetase, putative 0.0024 0.1409 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0017 0.0294 0.0366
Mycobacterium ulcerans hypothetical protein 0.0024 0.1409 1
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.1409 1
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.0405 0.139
Loa Loa (eye worm) hypothetical protein 0.0024 0.1409 0.124
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.0294 0.0366
Loa Loa (eye worm) hypothetical protein 0.0018 0.0405 0.0123
Loa Loa (eye worm) hypothetical protein 0.0024 0.1409 0.124
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.1409 0.5
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0023 0.1214 0.1287

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 6.6 Antagonist activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of cortisol-induced renilla luciferase transactivation activity ChEMBL. 20202837

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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