Detailed information for compound 1718236

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 499.665 | Formula: C27H37N3O4S
  • H donors: 0 H acceptors: 1 LogP: 4.6 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCc1cc(OC)c(c(c1)OC)c1c(C)sc2n1nc(c2N(CC1CC1)CC1CCOCC1)C
  • InChi: 1S/C27H37N3O4S/c1-17-25(29(14-19-6-7-19)15-20-8-10-34-11-9-20)27-30(28-17)26(18(2)35-27)24-22(32-4)12-21(16-31-3)13-23(24)33-5/h12-13,19-20H,6-11,14-16H2,1-5H3
  • InChiKey: STIRPLJDIDQVGJ-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
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 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
Loa Loa (eye worm) hypothetical protein 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
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
Onchocerca volvulus 0.0974 1 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0204 0 0.5
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0974 1 0.5
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0974 1 1
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0974 1 0.5
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.03 0.1248 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0204 0 0.5
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0974 1 0.5
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0974 1 1
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0974 1 0.5
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0974 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.03 0.1248 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.03 0.1248 0.5
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0974 1 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0974 1 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0974 1 1
Leishmania major hypothetical protein, conserved 0.03 0.1248 0.5
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0674 0.61 0.5
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0974 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 76 nM Displacement of [125I]CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay ChEMBL. 22971011
IC50 (binding) = 76 nM BindingDB_Patents: Binding Assay. A binding competition experiment with CRF was conducted by the SPA (GE Healthcare) method using a 96-well plate. ChEMBL. No reference
IC50 (binding) = 76 nM BindingDB_Patents: Binding Assay. A binding competition experiment with CRF was conducted by the SPA (GE Healthcare) method using a 96-well plate. 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

1 literature reference was collected for this gene.

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