Detailed information for compound 461333

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 430.373 | Formula: C22H25Cl2N5
  • H donors: 2 H acceptors: 3 LogP: 6.58 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(c1ccccc1)Nc1nc(CC)c(nc1CC)Nc1ncc(cc1Cl)Cl
  • InChi: 1S/C22H25Cl2N5/c1-4-17(14-10-8-7-9-11-14)26-21-18(5-2)28-22(19(6-3)27-21)29-20-16(24)12-15(23)13-25-20/h7-13,17H,4-6H2,1-3H3,(H,26,27)(H,25,28,29)
  • InChiKey: NIMHOJJVTQKDIQ-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
Schistosoma mansoni hypothetical protein 0.0041 0.0133 0.0133
Plasmodium falciparum DNA polymerase delta catalytic subunit 0.0892 1 1
Echinococcus multilocularis zinc finger transcription factor gli2 0.0199 0.1963 0.1963
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0204 0.2024 0.2024
Brugia malayi Zinc finger, C2H2 type family protein 0.0199 0.1963 0.1854
Entamoeba histolytica DNA polymerase zeta catalytic subunit, putative 0.0131 0.1174 0.1174
Loa Loa (eye worm) hypothetical protein 0.0163 0.1551 0.1437
Trypanosoma brucei DNA polymerase epsilon catalytic subunit, putative 0.0294 0.3069 0.3069
Echinococcus multilocularis DNA polymerase zeta catalytic subunit 0.0294 0.3069 0.3069
Schistosoma mansoni DNA polymerase zeta catalytic subunit 0.0294 0.3069 0.3069
Echinococcus granulosus DNA polymerase delta catalytic subunit 0.0892 1 1
Echinococcus granulosus zinc finger transcription factor gli2 0.0199 0.1963 0.1963
Loa Loa (eye worm) hypothetical protein 0.0131 0.1174 0.1055
Trypanosoma cruzi DNA polymerase epsilon catalytic subunit, putative 0.0294 0.3069 0.3069
Schistosoma mansoni DNA polymerase epsilon catalytic subunit 0.0294 0.3069 0.3069
Brugia malayi DNA polymerase family B, exonuclease domain containing protein 0.0294 0.3069 0.2976
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0204 0.2024 0.2024
Echinococcus granulosus DNA polymerase alpha catalytic subunit 0.0294 0.3069 0.3069
Loa Loa (eye worm) hypothetical protein 0.0294 0.3069 0.2976
Trichomonas vaginalis DNA polymerase II, putative 0.0294 0.3069 0.3069
Leishmania major DNA polymerase I alpha catalytic subunit, putative 0.0294 0.3069 0.3069
Plasmodium falciparum DNA polymerase epsilon catalytic subunit A, putative 0.0163 0.1551 0.0426
Leishmania major DNA polymerase delta catalytic subunit, putative 0.0892 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0131 0.1174 0.1174
Onchocerca volvulus DNA polymerase delta catalytic subunit homolog 0.0892 1 1
Trichomonas vaginalis DNA polymerase alpha catalytic subunit, putative 0.0294 0.3069 0.3069
Loa Loa (eye worm) zinc finger protein 0.0199 0.1963 0.1854
Trichomonas vaginalis DNA polymerase delta catalytic subunit, putative 0.0294 0.3069 0.3069
Plasmodium vivax DNA polymerase delta catalytic subunit, putative 0.0892 1 1
Echinococcus multilocularis dna polymerase epsilon catalytic subunit a 0.0294 0.3069 0.3069
Trypanosoma cruzi DNA polymerase epsilon catalytic subunit, putative 0.0294 0.3069 0.3069
Loa Loa (eye worm) DNA polymerase epsilon catalytic subunit 0.0131 0.1174 0.1055
Echinococcus granulosus DNA polymerase zeta catalytic subunit 0.0294 0.3069 0.3069
Trypanosoma brucei DNA polymerase alpha catalytic subunit 0.0294 0.3069 0.3069
Trypanosoma brucei DNA polymerase zeta catalytic subunit, putative 0.0294 0.3069 0.3069
Trypanosoma brucei RNA helicase, putative 0.0088 0.0681 0.0681
Loa Loa (eye worm) hypothetical protein 0.0245 0.2502 0.24
Leishmania major DNA polymerase epsilon catalytic subunit, putative 0.0294 0.3069 0.3069
Schistosoma mansoni DNA polymerase alpha catalytic subunit 0.0294 0.3069 0.3069
Entamoeba histolytica DNA polymerase delta catalytic subunit, putative 0.0892 1 1
Brugia malayi DNA polymerase family B containing protein 0.0294 0.3069 0.2976
Trichomonas vaginalis DNA polymerase alpha catalytic subunit, putative 0.0163 0.1551 0.1551
Trypanosoma cruzi DNA polymerase delta catalytic subunit, putative 0.0729 0.8105 0.8105
Giardia lamblia DNA polymerase delta, catalytic subunit 0.0892 1 1
Trypanosoma cruzi DNA polymerase delta catalytic subunit, putative 0.0892 1 1
Echinococcus granulosus dna polymerase epsilon catalytic subunit a 0.0294 0.3069 0.3069
Trypanosoma cruzi DNA polymerase I alpha catalytic subunit, putative 0.0294 0.3069 0.3069
Loa Loa (eye worm) hypothetical protein 0.0163 0.1551 0.1437
Loa Loa (eye worm) DNA-directed DNA polymerase III 0.0892 1 1
Leishmania major DNA polymerase zeta catalytic subunit, putative 0.0131 0.1174 0.1174
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0354 0.0224
Schistosoma mansoni hypothetical protein 0.0088 0.0681 0.0681
Trichomonas vaginalis DNA polymerase zeta catalytic subunit, putative 0.0892 1 1
Brugia malayi DNA polymerase alpha catalytic subunit 0.0294 0.3069 0.2976
Trypanosoma cruzi DNA polymerase zeta catalytic subunit, putative 0.0131 0.1174 0.1174
Toxoplasma gondii DNA polymerase family B protein 0.0294 0.3069 0.2147
Giardia lamblia DNA polymerase alpha subunit A 0.0131 0.1174 0.1174
Trichomonas vaginalis DNA polymerase alpha catalytic subunit, putative 0.0294 0.3069 0.3069
Echinococcus multilocularis DNA polymerase alpha catalytic subunit 0.0294 0.3069 0.3069
Entamoeba histolytica DNA polymerase alpha catalytic subunit, putative 0.0131 0.1174 0.1174
Toxoplasma gondii DNA polymerase (pol2) superfamily protein 0.0294 0.3069 0.2147
Echinococcus multilocularis DNA polymerase delta catalytic subunit 0.0892 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0245 0.2502 0.24
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0354 0.0224
Trypanosoma brucei DNA polymerase delta catalytic subunit, putative 0.0892 1 1
Loa Loa (eye worm) hypothetical protein 0.0131 0.1174 0.1055
Toxoplasma gondii DNA polymerase 0.0892 1 1
Loa Loa (eye worm) DNA polymerase epsilon catalytic subunit 0.0163 0.1551 0.1437
Giardia lamblia DNA polymerase epsilon, catalytic subunit 0.0294 0.3069 0.3069
Schistosoma mansoni DNA polymerase delta catalytic subunit 0.0892 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) > 10000 nM Displacement of [125I]Tyr-o-CRF from CRF1 receptor in IMR32 cells ChEMBL. 17888659
Ki (binding) > 10000 nM Displacement of [125I]Tyr-o-CRF from CRF1 receptor in IMR32 cells ChEMBL. 17888659

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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