Detailed information for compound 1115082

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 639.792 | Formula: C31H40F3N3O4S2
  • H donors: 1 H acceptors: 4 LogP: 5.48 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CSc1ccc(cc1)S(=O)(=O)C[C@@H]1C[C@@H](CC[C@@H]1N1CCC(C1=O)(C)NC(=O)c1cccc(c1)C(F)(F)F)N(C(C)C)C
  • InChi: 1S/C31H40F3N3O4S2/c1-20(2)36(4)24-9-14-27(22(18-24)19-43(40,41)26-12-10-25(42-5)11-13-26)37-16-15-30(3,29(37)39)35-28(38)21-7-6-8-23(17-21)31(32,33)34/h6-8,10-13,17,20,22,24,27H,9,14-16,18-19H2,1-5H3,(H,35,38)/t22-,24+,27-,30?/m0/s1
  • InChiKey: XPXVRXYTAFCHFC-YFTHUZBXSA-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 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 0.0021 0.0674 0.0674
Trypanosoma cruzi DNA polymerase eta, putative 0.0021 0.0674 0.5
Leishmania major DNA polymerase eta, putative 0.0021 0.0674 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0674 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0021 0.0674 0.5
Schistosoma mansoni intermediate filament proteins 0.0026 0.1145 0.1973
Trypanosoma brucei unspecified product 0.0021 0.0674 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.3524 0.3524
Brugia malayi RNA binding protein 0.0062 0.4029 0.3936
Loa Loa (eye worm) hypothetical protein 0.0026 0.1106 0.1106
Schistosoma mansoni tar DNA-binding protein 0.0062 0.4029 1
Entamoeba histolytica deoxycytidyl transferase, putative 0.0021 0.0674 0.5
Onchocerca volvulus 0.0026 0.1145 0.5
Echinococcus granulosus intermediate filament protein 0.0026 0.1145 0.2772
Brugia malayi ImpB/MucB/SamB family protein 0.0021 0.0674 0.0529
Echinococcus granulosus lamin 0.0026 0.1145 0.2772
Loa Loa (eye worm) intermediate filament protein 0.0026 0.1145 0.1145
Leishmania major DNA polymerase kappa, putative 0.0021 0.0674 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0674 1
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.0153 0.0153
Trypanosoma cruzi DNA polymerase kappa, putative 0.0021 0.0674 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0674 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0674 1
Schistosoma mansoni DNA polymerase eta 0.0021 0.0674 0.0661
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.4029 0.3936
Loa Loa (eye worm) TAR-binding protein 0.0062 0.4029 0.4029
Schistosoma mansoni hypothetical protein 0.0038 0.2095 0.4617
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0021 0.0674 0.0661
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0674 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.4029 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0056 0.3524 0.3424
Echinococcus granulosus tar DNA binding protein 0.0062 0.4029 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0021 0.0674 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0136 1 1
Schistosoma mansoni terminal deoxycytidyl transferase 0.0021 0.0674 0.0661
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0674 1
Loa Loa (eye worm) RNA binding protein 0.0062 0.4029 0.4029
Echinococcus multilocularis GPCR, family 2 0.0018 0.0437 0.0996
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0018 0.0437 0.0288
Mycobacterium ulcerans DNA polymerase IV 0.0021 0.0674 0.5
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0021 0.0674 0.5
Echinococcus granulosus lamin dm0 0.0026 0.1145 0.2772
Schistosoma mansoni lamin 0.0026 0.1145 0.1973
Trypanosoma brucei DNA polymerase IV, putative 0.0021 0.0674 1
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.2095 0.1972
Brugia malayi TAR-binding protein 0.0062 0.4029 0.3936
Echinococcus granulosus dna polymerase kappa 0.0021 0.0674 0.1591
Schistosoma mansoni lamin 0.0026 0.1145 0.1973
Schistosoma mansoni tar DNA-binding protein 0.0062 0.4029 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0056 0.3524 0.3424
Loa Loa (eye worm) hypothetical protein 0.0018 0.0437 0.0437
Brugia malayi ImpB/MucB/SamB family protein 0.0021 0.0674 0.0529
Onchocerca volvulus 0.0026 0.1145 0.5
Echinococcus multilocularis dna polymerase eta 0.0021 0.0674 0.1591
Brugia malayi Latrophilin receptor protein 2 0.0018 0.0437 0.0288
Trypanosoma brucei DNA polymerase eta, putative 0.0021 0.0674 1
Echinococcus multilocularis tar DNA binding protein 0.0062 0.4029 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0674 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0018 0.0437 0.0437
Echinococcus multilocularis musashi 0.0026 0.1145 0.2772
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.1145 0.1145
Trichomonas vaginalis DNA polymerase eta, putative 0.0021 0.0674 0.5
Loa Loa (eye worm) hypothetical protein 0.0038 0.2095 0.2095
Loa Loa (eye worm) MH2 domain-containing protein 0.0136 1 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0018 0.0437 0.0996
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0021 0.0674 0.0674
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0056 0.3524 0.3524
Brugia malayi intermediate filament protein 0.0026 0.1145 0.1008
Trypanosoma cruzi DNA polymerase kappa, putative 0.0021 0.0674 0.5
Echinococcus multilocularis dna polymerase kappa 0.0021 0.0674 0.1591
Trypanosoma brucei DNA polymerase IV, putative 0.0021 0.0674 1
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0021 0.0674 0.1591
Loa Loa (eye worm) hypothetical protein 0.0013 0.0039 0.0039
Loa Loa (eye worm) hypothetical protein 0.0026 0.1145 0.1145
Schistosoma mansoni tar DNA-binding protein 0.0062 0.4029 1
Giardia lamblia DINP protein human, muc B family 0.0021 0.0674 0.5
Schistosoma mansoni tar DNA-binding protein 0.0062 0.4029 1
Echinococcus multilocularis lamin 0.0026 0.1145 0.2772
Echinococcus granulosus GPCR family 2 0.0018 0.0437 0.0996
Echinococcus granulosus dna polymerase eta 0.0021 0.0674 0.1591
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0018 0.0437 0.0996
Trypanosoma brucei DNA polymerase IV, putative 0.0021 0.0674 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0674 1
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0021 0.0674 0.1591
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0018 0.0437 0.0996
Mycobacterium tuberculosis Conserved hypothetical protein 0.0021 0.0674 0.5
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.1145 0.1008
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0674 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0674 1
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0021 0.0674 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0021 0.0674 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0018 0.0437 0.0996
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.4029 0.4029
Echinococcus multilocularis lamin dm0 0.0026 0.1145 0.2772
Mycobacterium ulcerans DNA polymerase IV 0.0021 0.0674 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 56.5 nM Displacement of [125I]-MCP1 from CCR2 in human THP1 cells after 30 mins ChEMBL. 20346664
IC50 (binding) = 4500 nM Displacement of [125I]-MCP1 from CCR2 in human THP1 cells after 30 mins ChEMBL. 20346664
permeability (ADMET) = 15 nm/s Permeability from apical to basolateral side in human Caco-2 cells ChEMBL. 20346664

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.

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