Detailed information for compound 1505340

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 464.616 | Formula: C25H41FN4O3
  • H donors: 1 H acceptors: 2 LogP: 2.18 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: FC1COCCC1N[C@@H]1CC[C@](C1)(C(C)C)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)N1CCCCC1
  • InChi: 1S/C25H41FN4O3/c1-17(2)25(8-6-18(13-25)27-22-7-11-33-16-21(22)26)23(31)29-14-20-12-19(29)15-30(20)24(32)28-9-4-3-5-10-28/h17-22,27H,3-16H2,1-2H3/t18-,19+,20+,21?,22?,25+/m1/s1
  • InChiKey: VQCBZHLQHXTKMC-ILAYYOKASA-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
Treponema pallidum penicillin-binding protein (pbp-3) 0.0993 0.7718 0.6355
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0072 0.0245 1
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0062 0.0169 0.689
Mycobacterium ulcerans bifunctional penicillin-binding protein 1A/1B PonA1 0.0503 0.3741 0.4732
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0072 0.0245 1
Mycobacterium tuberculosis Possible penicillin-binding lipoprotein 0.0216 0.1416 0.2163
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0072 0.0245 0.5
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0072 0.0245 1
Mycobacterium ulcerans penicillin-binding membrane protein PbpB 0.0993 0.7718 1
Trichomonas vaginalis conserved hypothetical protein 0.0503 0.3741 0.5
Mycobacterium tuberculosis Probable penicillin-binding protein PbpA 0.0773 0.5934 1
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0062 0.0169 0.689
Mycobacterium leprae PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN 0.0355 0.2545 0.25
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0072 0.0245 1
Mycobacterium leprae PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE 0.0503 0.3741 0.5147
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0072 0.0245 1
Mycobacterium ulcerans bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 0.0355 0.2545 0.3148
Mycobacterium tuberculosis Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen 0.0355 0.2545 0.4122
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0072 0.0245 0.5
Mycobacterium ulcerans penicillin-binding protein PbpA 0.0773 0.5934 0.7636
Mycobacterium tuberculosis Probable penicillin-binding membrane protein PbpB 0.0276 0.1899 0.3002
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0072 0.0245 0.5
Mycobacterium leprae Probable penicillin-binding protein PbpA 0.0773 0.5934 1
Mycobacterium tuberculosis Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase 0.0147 0.0859 0.1197
Mycobacterium ulcerans penicillin-binding lipoprotein 0.0216 0.1416 0.1651
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0072 0.0245 0.5
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0072 0.0245 1
Mycobacterium leprae Probable penicillin-binding membrane protein PbpB 0.0276 0.1899 0.1071

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 75.9 nM Displacement of [125I]MCP1 from human CCR2 preincubated 30 mins by human whole cell binding assay ChEMBL. 21316220
Inhibition (binding) = 0 % Displacement of dofetilide from human ERG at 10 uM ChEMBL. 21316220

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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