Detailed information for compound 1718950

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 430.943 | Formula: C24H28ClFN2O2
  • H donors: 1 H acceptors: 2 LogP: 4.99 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Cc1ccccc1F)N[C@@H](C(=O)N1CCC(CC1)c1ccc(cc1)Cl)C(C)C
  • InChi: 1S/C24H28ClFN2O2/c1-16(2)23(27-22(29)15-19-5-3-4-6-21(19)26)24(30)28-13-11-18(12-14-28)17-7-9-20(25)10-8-17/h3-10,16,18,23H,11-15H2,1-2H3,(H,27,29)/t23-/m1/s1
  • InChiKey: UXPZYDUDXSXQST-HSZRJFAPSA-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 1 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
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi hypothetical protein chemokine (C-C motif) receptor 1 355 aa 289 aa 21.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium falciparum phd finger protein, putative 0.0033 0.0662 1
Echinococcus multilocularis musashi 0.0031 0.0564 0.0375
Loa Loa (eye worm) hypothetical protein 0.0057 0.1601 0.1601
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0021 0.0196 0.5
Loa Loa (eye worm) hypothetical protein 0.0268 1 1
Schistosoma mansoni jumonji domain containing protein 0.0086 0.2766 0.396
Brugia malayi exodeoxyribonuclease III family protein 0.0021 0.0196 0.0196
Schistosoma mansoni survival motor neuron protein 0.0055 0.1522 0.2177
Echinococcus multilocularis lamin 0.0031 0.0564 0.0375
Schistosoma mansoni hypothetical protein 0.0041 0.097 0.1386
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0041 0.097 0.0789
Echinococcus multilocularis geminin 0.0192 0.6981 0.6921
Echinococcus granulosus jumonji domain containing protein 0.0046 0.1177 0.1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0021 0.0196 0.5
Schistosoma mansoni ap endonuclease 0.0021 0.0196 0.0278
Echinococcus granulosus PHD finger protein rhinoceros 0.0033 0.0662 0.0475
Echinococcus multilocularis jumonji domain containing protein 0.0046 0.1177 0.1
Schistosoma mansoni jumonji/arid domain-containing protein 0.004 0.0939 0.1342
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0116 0.3963 0.5675
Brugia malayi hypothetical protein 0.0139 0.4867 0.4867
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0116 0.3963 0.3842
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0077 0.2426 1
Echinococcus multilocularis peregrin 0.0033 0.0662 0.0475
Onchocerca volvulus Huntingtin homolog 0.0139 0.4867 1
Echinococcus multilocularis survival motor neuron protein 1 0.0268 1 1
Schistosoma mansoni hypothetical protein 0.0192 0.6981 1
Echinococcus granulosus peregrin 0.0033 0.0662 0.0475
Schistosoma mansoni intermediate filament proteins 0.0031 0.0564 0.0805
Schistosoma mansoni hypothetical protein 0.0055 0.1522 0.2177
Brugia malayi intermediate filament protein 0.0031 0.0564 0.0564
Echinococcus granulosus intermediate filament protein 0.0031 0.0564 0.0375
Echinococcus multilocularis PHD finger protein rhinoceros 0.0033 0.0662 0.0475
Loa Loa (eye worm) jmjC domain-containing protein 0.004 0.0939 0.0939
Toxoplasma gondii melibiase subfamily protein 0.0116 0.3963 1
Echinococcus multilocularis lysine specific demethylase 5A 0.004 0.0939 0.0757
Brugia malayi Melibiase family protein 0.0077 0.2426 0.2426
Schistosoma mansoni hypothetical protein 0.0192 0.6981 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0021 0.0196 0.5
Schistosoma mansoni jumonji/arid domain-containing protein 0.004 0.0939 0.1342
Loa Loa (eye worm) hypothetical protein 0.0139 0.4867 0.4867
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0077 0.2426 0.3472
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0116 0.3963 0.3842
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0031 0.0564 0.0564
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0021 0.0196 0.5
Echinococcus multilocularis lamin dm0 0.0031 0.0564 0.0375
Toxoplasma gondii exonuclease III APE 0.0021 0.0196 0.049
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0116 0.3963 0.3842
Entamoeba histolytica hypothetical protein 0.0041 0.097 1
Echinococcus granulosus lysine specific demethylase 5A 0.004 0.0939 0.0757
Echinococcus granulosus lamin 0.0031 0.0564 0.0375
Loa Loa (eye worm) hypothetical protein 0.0033 0.0662 0.0662
Brugia malayi hypothetical protein 0.0041 0.097 0.097
Echinococcus granulosus survival motor neuron protein 1 0.0268 1 1
Entamoeba histolytica hypothetical protein 0.0041 0.097 1
Giardia lamblia PHD finger protein 15 0.0033 0.0662 1
Schistosoma mansoni hypothetical protein 0.0033 0.0662 0.0946
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0021 0.0196 0.5
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0108 0.365 0.3523
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0108 0.365 0.3523
Entamoeba histolytica hypothetical protein 0.0041 0.097 1
Loa Loa (eye worm) hypothetical protein 0.0077 0.2426 0.2426
Brugia malayi Intermediate filament tail domain containing protein 0.0031 0.0564 0.0564
Toxoplasma gondii PHD-finger domain-containing protein 0.0033 0.0662 0.1667
Brugia malayi jmjC domain containing protein 0.004 0.0939 0.0939
Brugia malayi jmjC domain containing protein 0.0108 0.365 0.365
Loa Loa (eye worm) hypothetical protein 0.0139 0.4867 0.4867
Plasmodium vivax hypothetical protein, conserved 0.0033 0.0662 1
Schistosoma mansoni transcription factor LCR-F1 0.0041 0.097 0.1386
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0116 0.3963 0.5675
Toxoplasma gondii PHD-finger domain-containing protein 0.0033 0.0662 0.1667
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0116 0.3963 0.5675
Onchocerca volvulus Alhambra homolog 0.0033 0.0662 0.0229
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0033 0.0662 0.0946
Loa Loa (eye worm) PHD-finger family protein 0.0033 0.0662 0.0662
Entamoeba histolytica hypothetical protein 0.0041 0.097 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0021 0.0196 0.5
Echinococcus granulosus geminin 0.0192 0.6981 0.6921
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0021 0.0196 0.5
Schistosoma mansoni lamin 0.0031 0.0564 0.0805
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0021 0.0196 0.0196
Schistosoma mansoni ap endonuclease 0.0021 0.0196 0.0278
Onchocerca volvulus Huntingtin homolog 0.0139 0.4867 1
Onchocerca volvulus 0.0055 0.1522 0.2226
Brugia malayi Bromodomain containing protein 0.0033 0.0662 0.0662
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0055 0.1522 0.1522
Echinococcus granulosus lamin dm0 0.0031 0.0564 0.0375
Loa Loa (eye worm) hypothetical protein 0.0031 0.0564 0.0564
Treponema pallidum exodeoxyribonuclease (exoA) 0.0021 0.0196 0.5
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0116 0.3963 0.5675
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0077 0.2426 0.3472
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0041 0.097 0.0789
Loa Loa (eye worm) intermediate filament protein 0.0031 0.0564 0.0564
Brugia malayi PHD-finger family protein 0.0033 0.0662 0.0662
Schistosoma mansoni lamin 0.0031 0.0564 0.0805
Loa Loa (eye worm) jmjC domain-containing protein 0.0068 0.2061 0.2061
Loa Loa (eye worm) hypothetical protein 0.003 0.0542 0.0542

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 13 nM Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells ChEMBL. 23075267

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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