Detailed information for compound 441728

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 665.844 | Formula: C29H32Br2ClN3O3
  • H donors: 3 H acceptors: 2 LogP: 6.35 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(Nc1c(C)cc(cc1C)Br)NCC1(O)CCN(CC1)Cc1cc(Br)ccc1OCc1ccc(cc1)Cl
  • InChi: 1S/C29H32Br2ClN3O3/c1-19-13-24(31)14-20(2)27(19)34-28(36)33-18-29(37)9-11-35(12-10-29)16-22-15-23(30)5-8-26(22)38-17-21-3-6-25(32)7-4-21/h3-8,13-15,37H,9-12,16-18H2,1-2H3,(H2,33,34,36)
  • InChiKey: ULIOLEOZQSNLLB-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens chemokine (C-C motif) receptor 2 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
Mycobacterium ulcerans oxidoreductase 0.0259 1 0.5
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0259 1 0.5
Trypanosoma brucei prostaglandin f synthase 0.0259 1 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0259 1 1
Onchocerca volvulus 0.0259 1 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0259 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0259 1 0.5
Trichomonas vaginalis aldo/keto reductase, putative 0.0259 1 0.5
Trypanosoma brucei aldo-keto reductase, putative 0.0259 1 0.5
Leishmania major aldo-keto reductase-like protein 0.0259 1 0.5
Trypanosoma cruzi aldo-keto reductase 0.0259 1 0.5
Trichomonas vaginalis aldo/keto reductase, putative 0.0259 1 0.5
Onchocerca volvulus 0.0259 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0259 1 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0259 1 1
Schistosoma mansoni pol-related 0.0259 1 0.5
Loa Loa (eye worm) oxidoreductase 0.0259 1 0.5
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0259 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0259 1 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0259 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0259 1 0.5
Trypanosoma cruzi aldo/keto reductase, putative 0.0259 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0259 1 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0259 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0259 1 0.5
Echinococcus multilocularis aldo keto reductase 0.0259 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0259 1 0.5
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0259 1 0.5
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0259 1 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0259 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0259 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0259 1 1
Onchocerca volvulus 0.0259 1 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0259 1 1
Echinococcus multilocularis aldo keto reductase 0.0259 1 1
Loa Loa (eye worm) oxidoreductase 0.0259 1 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0259 1 1
Schistosoma mansoni aldo-keto reductase 0.0259 1 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0259 1 1
Loa Loa (eye worm) oxidoreductase 0.0259 1 0.5
Loa Loa (eye worm) oxidoreductase 0.0259 1 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0259 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0259 1 0.5
Trichomonas vaginalis aldo/keto reductase, putative 0.0259 1 0.5
Onchocerca volvulus 0.0259 1 0.5
Giardia lamblia Aldose reductase 0.0259 1 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0259 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0259 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0259 1 0.5
Echinococcus multilocularis aldo keto reductase 0.0259 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0259 1 0.5
Leishmania major prostaglandin f synthase, putative 0.0259 1 0.5
Schistosoma mansoni aldo-keto reductase 0.0259 1 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0259 1 1
Giardia lamblia Aldose reductase 0.0259 1 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0259 1 1
Echinococcus granulosus aldo keto reductase 0.0259 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0259 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0259 1 0.5
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0259 1 0.5
Toxoplasma gondii aldose reductase, putative 0.0259 1 0.5
Onchocerca volvulus 0.0259 1 0.5
Echinococcus granulosus hypothetical protein 0.0259 1 1
Entamoeba histolytica aldose reductase, putative 0.0259 1 0.5
Echinococcus multilocularis aldo keto reductase 0.0259 1 1
Entamoeba histolytica aldose reductase, putative 0.0259 1 0.5
Onchocerca volvulus 0.0259 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0259 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0259 1 0.5
Entamoeba histolytica aldose reductase, putative 0.0259 1 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0259 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0259 1 1
Loa Loa (eye worm) oxidoreductase 0.0259 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0259 1 0.5
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0259 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0259 1 0.5
Echinococcus granulosus aldo keto reductase 0.0259 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0259 1 1
Echinococcus granulosus aldo keto reductase 0.0259 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0259 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0259 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.17 uM Displacement of [125I]MIP1alpha from human CCR5 receptor expressed in HEK293 cells coexpressing CD4 ChEMBL. 17314043
IC50 (binding) = 0.17 uM Displacement of [125I]MIP1alpha from human CCR5 receptor expressed in HEK293 cells coexpressing CD4 ChEMBL. 17314043

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.