Detailed information for compound 318462

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 451.54 | Formula: C24H30FN7O
  • H donors: 2 H acceptors: 4 LogP: 3.43 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1cccc(c1)c1nnnn1C)NCC1CCN(CC1)CCCc1ccc(cc1)F
  • InChi: 1S/C24H30FN7O/c1-31-23(28-29-30-31)20-5-2-6-22(16-20)27-24(33)26-17-19-11-14-32(15-12-19)13-3-4-18-7-9-21(25)10-8-18/h2,5-10,16,19H,3-4,11-15,17H2,1H3,(H2,26,27,33)
  • InChiKey: IYNWAYIPRKOYBN-UHFFFAOYSA-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 3 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
Echinococcus multilocularis carbonic anhydrase 0.142 0.4886 0.4855
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0057 0.006 0.006
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0899 0.3041 0.928
Loa Loa (eye worm) hypothetical protein 0.0122 0.0289 0.0244
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0057 0.006 0.0115
Wolbachia endosymbiont of Brugia malayi 2,3,4,5-tetrahydropyridine-2,6-carboxylate N-succinyltransferase 0.007 0.0105 1
Schistosoma mansoni carbonic anhydrase-related 0.142 0.4886 0.4855
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0057 0.006 0.0183
Mycobacterium ulcerans carbonic anhydrase 0.1503 0.5182 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.142 0.4886 0.4862
Loa Loa (eye worm) hypothetical protein 0.2594 0.9043 0.9038
Plasmodium falciparum carbonic anhydrase 0.142 0.4886 0.5
Loa Loa (eye worm) hypothetical protein 0.0122 0.0289 0.0244
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.2864 1 1
Trichomonas vaginalis conserved hypothetical protein 0.1503 0.5182 1
Echinococcus multilocularis L aminoadipate semialdehyde 0.0083 0.015 0.0091
Echinococcus granulosus L aminoadipate semialdehyde 0.0083 0.015 0.0091
Loa Loa (eye worm) hypothetical protein 0.0083 0.015 0.0105
Onchocerca volvulus Huntingtin homolog 0.0122 0.0289 0.3242
Schistosoma mansoni carbonic anhydrase-related 0.142 0.4886 0.4855
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0083 0.015 0.0091
Wolbachia endosymbiont of Brugia malayi N-acetylglucosamine-1-phosphate uridyltransferase 0.007 0.0105 1
Schistosoma mansoni microtubule-associated protein tau 0.0685 0.2283 0.2237
Echinococcus granulosus carbonic anhydrase 0.142 0.4886 0.4855
Trypanosoma brucei carbonic anhydrase-like protein 0.2864 1 1
Echinococcus granulosus microtubule associated protein 2 0.0685 0.2283 0.2237
Leishmania major carbonic anhydrase family protein, putative 0.1437 0.4946 0.4946
Brugia malayi hypothetical protein 0.0122 0.0289 0.023
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.2864 1 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.142 0.4886 0.4855
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.142 0.4886 0.4855
Mycobacterium tuberculosis Probable serine acetyltransferase CysE (sat) 0.007 0.0105 0.0322
Brugia malayi Pre-SET motif family protein 0.0207 0.059 0.0533
Loa Loa (eye worm) hypothetical protein 0.142 0.4886 0.4862
Echinococcus granulosus carbonic anhydrase 0.142 0.4886 0.4855
Schistosoma mansoni carbonic anhydrase 0.142 0.4886 0.4855
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.0965 0.3277 1
Mycobacterium ulcerans transferase 0.0067 0.0096 0.0185
Mycobacterium ulcerans carbonic anhydrase 0.1437 0.4946 0.9545
Schistosoma mansoni hypothetical protein 0.142 0.4886 0.4855
Onchocerca volvulus 0.0235 0.0691 1
Loa Loa (eye worm) hypothetical protein 0.142 0.4886 0.4862
Echinococcus granulosus carbonic anhydrase II 0.2864 1 1
Schistosoma mansoni carbonic anhydrase 0.1437 0.4946 0.4916
Entamoeba histolytica carbonic anhydrase, putative 0.1437 0.4946 1
Mycobacterium leprae Probable transmembrane transport protein 0.0234 0.0687 0.1219
Schistosoma mansoni carbonic anhydrase-related 0.142 0.4886 0.4855
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.2864 1 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0207 0.059 0.0546
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.142 0.4886 0.4855
Entamoeba histolytica ankyrin, putative 0.007 0.0105 0.0213
Onchocerca volvulus 0.0203 0.0576 0.8072
Trichomonas vaginalis set domain proteins, putative 0.0235 0.0691 0.1169
Leishmania major carbonic anhydrase-like protein 0.2864 1 1
Onchocerca volvulus Putative sulfate transporter 0.0203 0.0576 0.8072
Brugia malayi Putative carbonic anhydrase 5 precursor 0.2864 1 1
Loa Loa (eye worm) carbonic anhydrase 3 0.2864 1 1
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0083 0.015 0.0091
Echinococcus granulosus dynactin 5 p25 0.007 0.0105 0.0046
Mycobacterium tuberculosis Probable conserved transmembrane protein 0.0234 0.0687 0.2097
Trichomonas vaginalis conserved hypothetical protein 0.1503 0.5182 1
Echinococcus multilocularis carbonic anhydrase II 0.2864 1 1
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.1437 0.4946 1
Echinococcus multilocularis carbonic anhydrase 0.142 0.4886 0.4855
Toxoplasma gondii hypothetical protein 0.142 0.4886 0.5
Echinococcus multilocularis microtubule associated protein 2 0.0685 0.2283 0.2237
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.2864 1 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.142 0.4886 0.4855
Onchocerca volvulus 0.0083 0.015 0.0916
Onchocerca volvulus Huntingtin homolog 0.0122 0.0289 0.3242
Entamoeba histolytica acetyltransferase, putative 0.007 0.0105 0.0213
Echinococcus multilocularis carbonic anhydrase 0.142 0.4886 0.4855
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.2864 1 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.142 0.4886 0.4855
Echinococcus granulosus carbonic anhydrase 0.142 0.4886 0.4855
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0057 0.006 0.0115
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0772 0.2593 0.7912

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 230 nM Evaluated for inhibition of human C-C chemokine receptor type 3 expressed in CHO cells ChEMBL. 15664858
IC50 (binding) = 230 nM Evaluated for inhibition of human C-C chemokine receptor type 3 expressed in CHO cells ChEMBL. 15664858
IC50 (functional) = 2500 nM Evaluated for inhibition of eotaxin-induced [Ca2+] release in human eosinophils ChEMBL. 15664858

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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