Detailed information for compound 289163

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 446.384 | Formula: C21H28BrN5O
  • H donors: 1 H acceptors: 3 LogP: 5.42 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCC(Nc1nc(C)nc2c1ncn2c1ccc(cc1Br)C(C)C)CC
  • InChi: 1S/C21H28BrN5O/c1-6-16(9-10-28-5)26-20-19-21(25-14(4)24-20)27(12-23-19)18-8-7-15(13(2)3)11-17(18)22/h7-8,11-13,16H,6,9-10H2,1-5H3,(H,24,25,26)
  • InChiKey: LNCULDPBYGRCCU-UHFFFAOYSA-N  

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
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 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
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 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

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
Loa Loa (eye worm) hypothetical protein 0.0245 0.3811 0.3811
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0339 0.5738 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0339 0.5738 0.5
Onchocerca volvulus 0.0104 0.0902 0.5
Echinococcus multilocularis dihydrofolate reductase 0.0546 1 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0546 1 1
Brugia malayi Dihydrofolate reductase 0.0546 1 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0204 0.2964 0.2267
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0245 0.3811 0.3811
Schistosoma mansoni dihydrofolate reductase 0.0546 1 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0339 0.5738 0.5
Loa Loa (eye worm) thymidylate synthase 0.0104 0.0902 0.0902
Brugia malayi thymidylate synthase 0.0104 0.0902 0.0902
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0546 1 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0204 0.2964 0.2267
Chlamydia trachomatis dihydrofolate reductase 0.0546 1 0.5
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0339 0.5738 0.5
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0339 0.5738 0.5
Loa Loa (eye worm) dihydrofolate reductase 0.0546 1 1
Echinococcus granulosus dihydrofolate reductase 0.0546 1 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0339 0.5738 0.5
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0546 1 1

Activities

Activity type Activity value Assay description Source Reference
AUC T (ADMET) = 30 nM hr-1 The Plasma area under the compound concentration -time curve was measured in rats after oral administration of 1 mg/kg dose ChEMBL. 10072681
B/P (ADMET) = 0 The Brain concentration of the compound compared to plasma concentration of the compound in rats after oral administration of 1 mg/kg dose ChEMBL. 10072681
cLogP (ADMET) = 4.85 The calculated logp value of the compound was measured in rats after oral administration of 1 mg/kg dose ChEMBL. 10072681
Cmax (ADMET) = 19.9 nM The Peak plasma concentration of the compound was measured in rats after oral administration of 1 mg/kg dose ChEMBL. 10072681
F (ADMET) = 7 % Oral bioavailability in rat (dose 1 mg/kg) ChEMBL. 10072681
Ki (binding) = 8 nM Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells ChEMBL. 10072681
Ki (binding) = 8 nM Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells ChEMBL. 10072681

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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