Detailed information for compound 932198

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 381.4 | Formula: C21H20FN3O3
  • H donors: 2 H acceptors: 3 LogP: 2.58 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCCn1nc(c(c1c1ccc(cc1)F)c1ccc2c(c1)NC(=O)CO2)C
  • InChi: 1S/C21H20FN3O3/c1-13-20(15-5-8-18-17(11-15)23-19(27)12-28-18)21(25(24-13)9-2-10-26)14-3-6-16(22)7-4-14/h3-8,11,26H,2,9-10,12H2,1H3,(H,23,27)
  • InChiKey: LDBAVKBZAANCHX-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 2 Starlite/ChEMBL References
Homo sapiens androgen receptor Starlite/ChEMBL References
Homo sapiens progesterone 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
Schistosoma mansoni tyrosine kinase 0.0191 0.0805 0.0411
Echinococcus multilocularis dihydrofolate reductase 0.1977 1 1
Brugia malayi hypothetical protein 0.0181 0.0751 0.0356
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.1231 0.616 0.5
Onchocerca volvulus 0.038 0.1776 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.1231 0.616 0.5
Brugia malayi Dihydrofolate reductase 0.1977 1 1
Loa Loa (eye worm) TK/EGFR protein kinase 0.0354 0.1642 0.1642
Schistosoma mansoni dihydrofolate reductase 0.1977 1 1
Echinococcus multilocularis epidermal growth factor receptor 0.0354 0.1642 0.1642
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0195 0.0827 0.0827
Echinococcus multilocularis 0.0109 0.0382 0.0382
Schistosoma mansoni tyrosine kinase 0.0187 0.0784 0.039
Echinococcus granulosus insulin receptor 0.0114 0.041 0.041
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.1977 1 1
Echinococcus multilocularis insulin receptor 0.0114 0.041 0.041
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.038 0.1776 0.1108
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0191 0.0805 0.0805
Brugia malayi thymidylate synthase 0.038 0.1776 0.1424
Echinococcus granulosus thymidylate synthase 0.038 0.1776 0.1776
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0114 0.041 0.041
Echinococcus multilocularis thymidylate synthase 0.038 0.1776 0.1776
Brugia malayi Furin-like cysteine rich region family protein 0.0354 0.1642 0.1285
Schistosoma mansoni tyrosine kinase 0.0187 0.0784 0.039
Echinococcus granulosus dihydrofolate reductase 0.1977 1 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.1231 0.616 0.5
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.1977 1 1
Schistosoma mansoni tyrosine kinase 0.0354 0.1642 0.1285
Onchocerca volvulus Tyrosine kinase homolog 0.0172 0.0706 0.0441
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.038 0.1776 0.1424
Echinococcus multilocularis epidermal growth factor receptor 0.0191 0.0805 0.0805
Trichomonas vaginalis conserved hypothetical protein 0.0181 0.0751 0.5
Chlamydia trachomatis dihydrofolate reductase 0.1977 1 0.5
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.1977 1 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.1231 0.616 0.5
Schistosoma mansoni tyrosine kinase 0.0191 0.0805 0.0411
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.1231 0.616 0.5
Loa Loa (eye worm) thymidylate synthase 0.038 0.1776 0.1776
Echinococcus granulosus epidermal growth factor receptor 0.0354 0.1642 0.1642
Loa Loa (eye worm) dihydrofolate reductase 0.1977 1 1
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0114 0.041 0.041
Loa Loa (eye worm) TK/INSR protein kinase 0.0114 0.041 0.041
Brugia malayi Immunoglobulin I-set domain containing protein 0.0195 0.0827 0.0434
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.1231 0.616 1
Schistosoma mansoni tyrosine kinase 0.0187 0.0784 0.039
Echinococcus granulosus epidermal growth factor receptor 0.0191 0.0805 0.0805

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 2 % Agonist activity at human mineralocorticoid receptor expressed in COS1 cells at 10 uM after 1 day by luciferase reporter gene assay ChEMBL. 25187277
IC50 (binding) = 440 nM Displacement of [3H]aldosterone from human mineralocorticoid receptor expressed in 293 cells after 16 hrs by scintillation counting ChEMBL. 25187277
IC50 (binding) = 680 nM Antagonist activity at human mineralocorticoid receptor expressed in COS1 cells after 1 day by luciferase reporter gene assay ChEMBL. 25187277
IC50 (binding) > 10000 nM Displacement of [3H]testosterone from androgen receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting ChEMBL. 25187277
IC50 (binding) > 10000 nM Displacement of [[3H]-Progesterone from progesterone receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting ChEMBL. 25187277
IC50 (binding) > 10000 nM Displacement of [3H]-Dexamethasone from glucocorticoid receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting ChEMBL. 25187277

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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