Detailed information for compound 346873

Basic information

Technical information
  • TDR Targets ID: 346873
  • Name: N-[6-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]- 2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]quin olin-7-yl]acetamide
  • MW: 446.517 | Formula: C26H27FN4O2
  • H donors: 1 H acceptors: 3 LogP: 3.09 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)Nc1cc2ncccc2cc1/C=C/C(=O)N1CCN(C[C@H]1C)Cc1ccc(cc1)F
  • InChi: 1S/C26H27FN4O2/c1-18-16-30(17-20-5-8-23(27)9-6-20)12-13-31(18)26(33)10-7-22-14-21-4-3-11-28-24(21)15-25(22)29-19(2)32/h3-11,14-15,18H,12-13,16-17H2,1-2H3,(H,29,32)/b10-7+/t18-/m1/s1
  • InChiKey: MVIVWOSZVYNMQN-RUJXFNLJSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[6-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methyl-piperazin-1-yl]-3-oxo-prop-1-enyl]-7-quinolyl]acetamide
  • N-[6-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methyl-1-piperazinyl]-3-oxoprop-1-enyl]-7-quinolyl]acetamide
  • N-[6-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methyl-piperazin-1-yl]-3-oxo-prop-1-enyl]quinolin-7-yl]ethanamide
  • N-[6-[(E)-3-[(2R)-4-(4-fluorobenzyl)-2-methyl-piperazino]-3-keto-prop-1-enyl]-7-quinolyl]acetamide
  • N-[6-[(E)-3-[(2R)-4-(4-fluorobenzyl)-2-methyl-piperazin-1-yl]-3-keto-prop-1-enyl]-7-quinolyl]acetamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens chemokine (C-C motif) receptor 1 Starlite/ChEMBL References
Mus musculus 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 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor chemokine (C-C motif) receptor 1 355 aa 363 aa 20.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi carnitine O-palmitoyltransferase II, putative 0.0048 0 0.5
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0048 0 0.5
Trypanosoma cruzi carnitine/choline acetyltransferase, putative 0.0048 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0263 0.7931 0.7931
Trypanosoma cruzi carnitine O-acetyltransferase, putative 0.0048 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0263 0.7931 0.7931
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0048 0 0.5
Echinococcus multilocularis choline O acetyltransferase 0.0319 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0048 0 0.5
Schistosoma mansoni choline o-acyltransferase 0.0319 1 1
Echinococcus multilocularis acetylcholinesterase 0.0263 0.7931 0.7931
Brugia malayi Carboxylesterase family protein 0.0263 0.7931 0.7931
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.0048 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0048 0 0.5
Loa Loa (eye worm) choline O-acetyltransferase 0.0319 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0048 0 0.5
Echinococcus multilocularis carboxylesterase 5A 0.0263 0.7931 0.7931
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0048 0 0.5
Echinococcus granulosus acetylcholinesterase 0.0263 0.7931 0.7931
Trypanosoma cruzi hypothetical protein, conserved 0.0048 0 0.5
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0048 0 0.5
Trypanosoma cruzi choline/carnitine O-acetyltransferase, putative 0.0048 0 0.5
Leishmania major carnitine palmitoyltransferase-like protein 0.0048 0 0.5
Onchocerca volvulus 0.0048 0 0.5
Onchocerca volvulus 0.0048 0 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0263 0.7931 0.7931
Loa Loa (eye worm) acetylcholinesterase 1 0.0263 0.7931 0.7931
Echinococcus multilocularis acetylcholinesterase 0.0263 0.7931 0.7931
Trypanosoma cruzi carnitine/choline acetyltransferase, putative 0.0048 0 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0048 0 0.5
Onchocerca volvulus 0.0048 0 0.5
Trypanosoma brucei carnitine O-palmitoyltransferase, putative 0.0048 0 0.5
Onchocerca volvulus 0.0048 0 0.5
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0048 0 0.5
Echinococcus granulosus carboxylesterase 5A 0.0263 0.7931 0.7931
Trypanosoma brucei carnitine O-acetyltransferase, putative 0.0048 0 0.5
Leishmania major carnitine/choline acetyltransferase, putative 0.0048 0 0.5
Brugia malayi Carboxylesterase family protein 0.0263 0.7931 0.7931
Loa Loa (eye worm) carboxylesterase 0.0263 0.7931 0.7931
Loa Loa (eye worm) hypothetical protein 0.0319 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0048 0 0.5
Echinococcus granulosus acetylcholinesterase 0.0263 0.7931 0.7931
Echinococcus granulosus choline O acetyltransferase 0.0319 1 1
Brugia malayi Choline O-acetyltransferase 0.0319 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.02 uM Antagonistic activity at human CCR1 by inhibition of MIP-1alpha induced calcium mobilization in THP1 cells ChEMBL. 16198561
IC50 (functional) = 0.02 uM Antagonistic activity at human CCR1 by inhibition of MIP-1alpha induced calcium mobilization in THP1 cells ChEMBL. 16198561
IC50 (functional) = 0.03 uM Antagonistic activity at human CCR1 in CHO-K1 cells ChEMBL. 16198561
IC50 (functional) = 0.03 uM Antagonistic activity at human CCR1 in CHO-K1 cells ChEMBL. 16198561
IC50 (functional) = 0.3 uM Antagonistic activity at rat CCR1 in CHO-K1 cells ChEMBL. 16198561
IC50 (functional) = 0.3 uM Antagonistic activity at rat CCR1 in CHO-K1 cells ChEMBL. 16198561
IC50 (functional) = 1 uM Antagonistic activity at mouse CCR1 in CHO-K1 cells ChEMBL. 16198561
IC50 (functional) = 1 uM Antagonistic activity at mouse CCR1 in CHO-K1 cells ChEMBL. 16198561

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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