Detailed information for compound 321461

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 399.483 | Formula: C22H29N3O4
  • H donors: 0 H acceptors: 3 LogP: 4.29 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCN(c1cc(C)nc(n1)C(=O)c1c(OC)cc(cc1OC)OC)CC1CC1
  • InChi: 1S/C22H29N3O4/c1-6-9-25(13-15-7-8-15)19-10-14(2)23-22(24-19)21(26)20-17(28-4)11-16(27-3)12-18(20)29-5/h10-12,15H,6-9,13H2,1-5H3
  • InChiKey: WWMZHXJYVLNRFX-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 corticotropin releasing hormone receptor 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130760 All targets in OG5_130760
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 Get druggable targets OG5_130760 All targets in OG5_130760
Schistosoma japonicum IPR001879,Hormone receptor, extracellular,domain-containing Get druggable targets OG5_130760 All targets in OG5_130760
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative Get druggable targets OG5_130760 All targets in OG5_130760
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 Get druggable targets OG5_130760 All targets in OG5_130760
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c corticotropin releasing hormone receptor 1 444 aa 445 aa 25.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.017 0.0081
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0629 0.4588 0.4588
Schistosoma mansoni adenosylhomocysteinase 0.0829 0.6109 0.6074
Loa Loa (eye worm) dihydrofolate reductase 0.0182 0.1181 0.1181
Schistosoma mansoni adenosylhomocysteinase 0.0829 0.6109 0.6074
Loa Loa (eye worm) hypothetical protein 0.0245 0.1662 0.1662
Toxoplasma gondii S-Adenosyl homocysteine hydrolase 0.1339 1 1
Echinococcus granulosus thymidylate synthase 0.0447 0.3199 0.3138
Schistosoma mansoni hypothetical protein 0.0041 0.0105 0.0017
Mycobacterium leprae putative S-adenosyl-L-homocysteine hydrolase SahH 0.1339 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0251 0.0251
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0629 0.4588 0.4588
Mycobacterium ulcerans S-adenosyl-L-homocysteine hydrolase 0.1339 1 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0447 0.3199 0.3138
Onchocerca volvulus 0.0447 0.3199 0.5
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0629 0.4588 0.4588
Mycobacterium tuberculosis Probable adenosylhomocysteinase SahH (S-adenosyl-L-homocysteine hydrolase) (adohcyase) 0.1339 1 1
Mycobacterium tuberculosis Hypothetical protein 0.0213 0.1413 0.0263
Echinococcus granulosus dihydrofolate reductase 0.0182 0.1181 0.1102
Brugia malayi Dihydrofolate reductase 0.0182 0.1181 0.1181
Schistosoma mansoni adenosylhomocysteinase 0.0829 0.6109 0.6074
Schistosoma mansoni adenosylhomocysteinase 0.0829 0.6109 0.6074
Brugia malayi MH2 domain containing protein 0.0129 0.0778 0.0778
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0245 0.1662 0.1662
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0204 0.1349 0.1271
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.005 0.017 0.017
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.1339 1 1
Trichomonas vaginalis adenosylhomocysteinase, putative 0.1339 1 1
Trichomonas vaginalis adenosylhomocysteinase, putative 0.042 0.2996 0.1844
Brugia malayi hypothetical protein 0.0213 0.1413 0.1413
Plasmodium vivax adenosylhomocysteinase(S-adenosyl-L-homocystein e hydrolase), putative 0.1339 1 1
Echinococcus multilocularis dihydrofolate reductase 0.0182 0.1181 0.1102
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.1339 1 1
Entamoeba histolytica adenosylhomocysteinase, putative 0.1339 1 1
Loa Loa (eye worm) thymidylate synthase 0.0447 0.3199 0.3199
Echinococcus multilocularis adenosylhomocysteinase 0.1339 1 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0447 0.3199 0.2288
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0251 0.0251
Schistosoma mansoni dihydrofolate reductase 0.0182 0.1181 0.1102
Chlamydia trachomatis dihydrofolate reductase 0.0182 0.1181 0.5
Echinococcus multilocularis geminin 0.0184 0.1192 0.1113
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.017 0.0081
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0629 0.4588 0.4588
Trypanosoma brucei S-adenosylhomocysteine hydrolase, putative 0.1339 1 1
Brugia malayi dihydrofolate reductase family protein 0.0182 0.1181 0.1181
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0629 0.4588 0.4588
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.017 0.0081
Schistosoma mansoni hypothetical protein 0.0184 0.1192 0.1113
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0213 0.1413 0.1413
Schistosoma mansoni adenosylhomocysteinase 0.1339 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.017 0.0081
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.017 0.0081
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0204 0.1349 0.1271
Loa Loa (eye worm) adenosylhomocysteinase 0.1339 1 1
Toxoplasma gondii adenosylhomocysteinase, putative 0.1339 1 1
Schistosoma mansoni hypothetical protein 0.0184 0.1192 0.1113
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.005 0.017 0.017
Echinococcus granulosus geminin 0.0184 0.1192 0.1113
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.017 0.0081
Loa Loa (eye worm) transcription factor SMAD2 0.0129 0.0778 0.0778
Echinococcus multilocularis thymidylate synthase 0.0447 0.3199 0.3138
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0447 0.3199 0.2288
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.017 0.0081
Plasmodium falciparum adenosylhomocysteinase 0.1339 1 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0105 0.0105
Mycobacterium ulcerans thymidylate synthase 0.0447 0.3199 0.2288
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0629 0.4588 0.4588
Brugia malayi thymidylate synthase 0.0447 0.3199 0.3199
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0105 0.0105
Trichomonas vaginalis adenosylhomocysteinase, putative 0.1339 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0129 0.0778 0.0778
Echinococcus granulosus adenosylhomocysteinase 0.1339 1 1
Leishmania major S-adenosylhomocysteine hydrolase 0.1339 1 1
Brugia malayi hypothetical protein 0.0039 0.0089 0.0089

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 630 nM Binding affinity for recombinant human CRF1 receptor ChEMBL. 15225687
Ki (binding) = 630 nM Binding affinity for recombinant human CRF1 receptor ChEMBL. 15225687

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.
 
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External resources for this compound

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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