Detailed information for compound 1931302

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 484.596 | Formula: C29H35F3N2O
  • H donors: 1 H acceptors: 1 LogP: 6.02 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cccc2c1CCC2N[C@@H]1CC[C@](C1)(C(C)C)C(=O)N1CCc2c(C1)cc(cc2)C(F)(F)F
  • InChi: 1S/C29H35F3N2O/c1-18(2)28(13-11-23(16-28)33-26-10-9-24-19(3)5-4-6-25(24)26)27(35)34-14-12-20-7-8-22(29(30,31)32)15-21(20)17-34/h4-8,15,18,23,26,33H,9-14,16-17H2,1-3H3/t23-,26?,28+/m1/s1
  • InChiKey: HKLUAHZYOIXROA-ZRNCVZAUSA-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 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
Loa Loa (eye worm) hypothetical protein 0.0077 0.2365 0.4828
Plasmodium falciparum plasmepsin VI 0.0054 0.0212 0.5
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.0104 0.49 0.5
Plasmodium falciparum plasmepsin I 0.0054 0.0212 0.5
Loa Loa (eye worm) hypothetical protein 0.0079 0.2534 0.5172
Toxoplasma gondii peptidase family M13 protein 0.0104 0.49 1
Loa Loa (eye worm) hypothetical protein 0.0077 0.2365 0.4828
Plasmodium vivax plasmepsin IV, putative 0.0054 0.0212 0.5
Loa Loa (eye worm) hypothetical protein 0.0079 0.2534 0.5172
Loa Loa (eye worm) hypothetical protein 0.0054 0.0212 0.0434
Loa Loa (eye worm) hypothetical protein 0.0079 0.2534 0.5172
Mycobacterium ulcerans zinc metalloprotease 0.0104 0.49 0.5
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0054 0.0212 0.0125
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0054 0.0212 0.5
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0104 0.49 0.4854
Loa Loa (eye worm) hypothetical protein 0.0104 0.49 1
Loa Loa (eye worm) hypothetical protein 0.0104 0.49 1
Mycobacterium leprae probable zinc metalloprotease 0.0104 0.49 0.5
Loa Loa (eye worm) hypothetical protein 0.0079 0.2534 0.5172
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.0104 0.49 0.5
Echinococcus multilocularis endothelin converting enzyme 1 0.0104 0.49 1
Plasmodium falciparum plasmepsin II 0.0054 0.0212 0.5
Loa Loa (eye worm) hypothetical protein 0.0079 0.2534 0.5172
Onchocerca volvulus 0.0051 0 0.5
Echinococcus granulosus endothelin converting enzyme 1 0.0104 0.49 1
Loa Loa (eye worm) hypothetical protein 0.0079 0.2534 0.5172
Brugia malayi Peptidase family M13 containing protein 0.0104 0.49 0.5
Loa Loa (eye worm) peptidase family M13 containing protein 0.0077 0.2365 0.4828
Schistosoma mansoni cathepsin D (A01 family) 0.0158 1 1
Plasmodium vivax aspartyl proteinase, putative 0.0054 0.0212 0.5
Plasmodium falciparum plasmepsin IV 0.0054 0.0212 0.5
Loa Loa (eye worm) hypothetical protein 0.0077 0.2365 0.4828
Loa Loa (eye worm) hypothetical protein 0.0077 0.2365 0.4828
Loa Loa (eye worm) peptidase family M13 containing protein 0.0077 0.2365 0.4828
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0054 0.0212 0.0434
Loa Loa (eye worm) hypothetical protein 0.0104 0.49 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 31 nM Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry ChEMBL. 25666912
Ratio (binding) = 0.7 Displacement of [3H]INCB3344 from human CCR2 receptor expressed in human U2OS cell membrane assessed as kinetic rate index at Ki by dual-point competition association assay relative to control ChEMBL. 25666912

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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