Detailed information for compound 521246

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 509.619 | Formula: C27H36FN7O2
  • H donors: 3 H acceptors: 5 LogP: 4.22 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCC[C@H](C[C@H](N1CCC[C@H](C1)Cc1ccc(cc1)F)O)NC(=O)Nc1cccc(c1)c1nnnn1C
  • InChi: 1S/C27H36FN7O2/c1-3-6-23(29-27(37)30-24-9-4-8-21(16-24)26-31-32-33-34(26)2)17-25(36)35-14-5-7-20(18-35)15-19-10-12-22(28)13-11-19/h4,8-13,16,20,23,25,36H,3,5-7,14-15,17-18H2,1-2H3,(H2,29,30,37)/t20-,23+,25+/m0/s1
  • InChiKey: YVVCYGCCIFEDCL-QUURXOELSA-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 cytochrome P450, family 2, subfamily D, polypeptide 6 Starlite/ChEMBL References
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
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi cytochrome P450 cytochrome P450, family 2, subfamily D, polypeptide 6 497 aa 425 aa 32.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0095 0.0808
Trypanosoma brucei nucleoside transporter 1, putative 0.0058 0.012 0.0107
Loa Loa (eye worm) bromodomain containing protein 0.0018 0.0019 0.0334
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0018 0.0019 0.0166
Trichomonas vaginalis equilibrative nucleoside transporter, putative 0.0058 0.012 1
Entamoeba histolytica nucleoside transporter, putative 0.0058 0.012 1
Echinococcus multilocularis inositol monophosphatase 1 0.0038 0.0069 0.0589
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.0039 0.0026
Brugia malayi Nucleoside transporter family protein 0.0058 0.012 0.2064
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0038 0.0069 0.003
Loa Loa (eye worm) hypothetical protein 0.0058 0.012 0.2064
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0095 0.0922
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0069 0.521
Schistosoma mansoni zinc finger protein 0.0016 0.0013 0.013
Trypanosoma cruzi transcription factor btf3, putative 0.0037 0.0066 0.4945
Trypanosoma cruzi nucleoside transporter 1, putative 0.0058 0.012 1
Leishmania major nucleoside transporter 1, putative 0.0058 0.012 1
Schistosoma mansoni inositol monophosphatase 0.0038 0.0069 0.0673
Schistosoma mansoni intermediate filament proteins 0.0028 0.0043 0.0423
Trypanosoma brucei adenosine transporter 2 0.0058 0.012 0.0107
Trypanosoma cruzi nucleoside transporter-like, putative 0.0058 0.012 1
Schistosoma mansoni hypothetical protein 0.0016 0.0013 0.013
Trypanosoma brucei adenosine transporter 2, putative 0.0058 0.012 0.0107
Schistosoma mansoni inositol monophosphatase 0.0038 0.0069 0.0673
Trypanosoma cruzi nucleoside transporter-like, putative 0.0058 0.012 1
Echinococcus multilocularis musashi 0.0028 0.0043 0.037
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0025 0.0036 0.0309
Plasmodium falciparum basic transcription factor 3b, putative 0.0037 0.0066 1
Echinococcus granulosus transcription factor btf3 0.0037 0.0066 0.0565
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0037 0.0066 0.0567
Echinococcus multilocularis dnaJ subfamily B 0.042 0.1027 0.8765
Brugia malayi F/Y-rich N-terminus family protein 0.0011 0.0001 0.0025
Echinococcus granulosus equilibrative nucleoside transporter 3 0.0058 0.012 0.1027
Trypanosoma cruzi nucleobase transporter, putative 0.0058 0.012 1
Trichomonas vaginalis equilibrative nucleoside transporter, putative 0.0058 0.012 1
Loa Loa (eye worm) hypothetical protein 0.0013 0.0007 0.0128
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0063 0.0132 0.1126
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0063 0.0132 0.1126
Loa Loa (eye worm) hypothetical protein 0.0035 0.0062 0.1059
Trypanosoma brucei adenosine transporter 2, putative 0.0058 0.012 0.0107
Onchocerca volvulus 0.0028 0.0043 0.3609
Trypanosoma brucei adenosine transporter, putative 0.4003 1 1
Trypanosoma brucei nucleoside transporter 1, putative 0.0058 0.012 0.0107
Entamoeba histolytica nucleoside transporter, putative 0.0058 0.012 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.012 0.2064
Brugia malayi PHD-finger family protein 0.0027 0.0042 0.0726
Trichomonas vaginalis equilibrative nucleoside transporter, putative 0.0058 0.012 1
Onchocerca volvulus 0.003 0.0048 0.3984
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0012 0.0003 0.0026
Schistosoma mansoni bromodomain containing protein 0.0067 0.0141 0.1374
Trypanosoma cruzi nucleobase transporter, putative 0.0058 0.012 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.0156 0.2678
Brugia malayi intermediate filament protein 0.0028 0.0043 0.0745
Trypanosoma cruzi transcription factor btf3, putative 0.0037 0.0066 0.4945
Schistosoma mansoni hypothetical protein 0.0016 0.0015 0.0142
Loa Loa (eye worm) hypothetical protein 0.0058 0.012 0.2064
Schistosoma mansoni hypothetical protein 0.0353 0.0857 0.8348
Trypanosoma brucei nucleobase/nucleoside transporter 8.1, putative 0.0058 0.012 0.0107
Onchocerca volvulus Equilibrative nucleoside transporter, putative homolog 0.0058 0.012 1
Brugia malayi beta-NAC-like protein 0.0037 0.0066 0.1137
Loa Loa (eye worm) hypothetical protein 0.0051 0.0102 0.1756
Echinococcus granulosus intermediate filament protein 0.0028 0.0043 0.037
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0063 0.0131 0.1274
Loa Loa (eye worm) hypothetical protein 0.0026 0.0039 0.0667
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0038 0.0069 0.5
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0038 0.0069 0.5
Loa Loa (eye worm) PHD-finger family protein 0.0021 0.0027 0.0465
Loa Loa (eye worm) hypothetical protein 0.0013 0.0006 0.0107
Brugia malayi cytoplasmic intermediate filament protein 0.0015 0.0011 0.0192
Echinococcus multilocularis GPCR, family 2 0.0016 0.0015 0.0125
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.005 0.0098 0.1684
Echinococcus granulosus histone lysine methyltransferase setb 0.0018 0.0019 0.0166
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0015 0.0125
Loa Loa (eye worm) hypothetical protein 0.0013 0.0006 0.0107
Trypanosoma brucei unspecified product 0.0058 0.012 0.0107
Echinococcus granulosus lamin 0.0028 0.0043 0.037
Echinococcus multilocularis lamin 0.0028 0.0043 0.037
Loa Loa (eye worm) hypothetical protein 0.0058 0.012 0.2064
Echinococcus granulosus methyl CpG binding domain protein 2 0.0018 0.0018 0.0153
Echinococcus multilocularis lamin dm0 0.0028 0.0043 0.037
Echinococcus granulosus survival motor neuron protein 1 0.0243 0.0583 0.4974
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0012 0.0003 0.0026
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0069 0.521
Plasmodium vivax basic transcription factor 3b, putative 0.0037 0.0066 1
Schistosoma mansoni hypothetical protein 0.0353 0.0857 0.8348
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0095 0.0922
Schistosoma mansoni hypothetical protein 0.0016 0.0015 0.0142
Loa Loa (eye worm) inositol-1 0.0038 0.0069 0.1185
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.0043 0.0745
Echinococcus granulosus dnaJ subfamily B 0.042 0.1027 0.8765
Echinococcus multilocularis neuropeptide receptor A26 0.0478 0.1171 1
Leishmania major inosine-guanosine transporter;with=GeneDB:LinJ36_V3.2040 0.0058 0.012 1
Schistosoma mansoni lamin 0.0028 0.0043 0.0423
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0015 0.025
Echinococcus granulosus neuropeptide s receptor 0.0478 0.1171 1
Echinococcus granulosus neuropeptide receptor A26 0.0478 0.1171 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0102 0.1756
Trypanosoma brucei adenosine transporter 2, putative 0.0058 0.012 0.0107
Trypanosoma brucei nucleobase/nucleoside transporter 8.1, putative 0.0058 0.012 0.0107
Trichomonas vaginalis equilibrative nucleoside transporter, putative 0.0058 0.012 1
Trypanosoma brucei adenosine transporter 2, putative 0.0058 0.012 0.0107
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.0043 0.0745
Loa Loa (eye worm) hypothetical protein 0.0027 0.0042 0.0723
Trypanosoma brucei nucleobase/nucleoside transporter 8.1, putative 0.0058 0.012 0.0107
Leishmania major nucleoside transporter 1, putative 0.0058 0.012 1
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0018 0.0018 0.0153
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.0095 0.1625
Trypanosoma brucei adenosine transporter 2 0.0058 0.012 0.0107
Trichomonas vaginalis equilibrative nucleoside transporter, putative 0.0058 0.012 1
Echinococcus multilocularis neuropeptide s receptor 0.0478 0.1171 1
Giardia lamblia Hypothetical protein 0.0058 0.012 0.5
Trypanosoma brucei adenosine transporter, putative 0.0058 0.012 0.0107
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0025 0.0036 0.0353
Echinococcus granulosus zinc finger protein 0.0022 0.0029 0.0244
Schistosoma mansoni hypothetical protein 0.0016 0.0015 0.0142
Echinococcus granulosus cpg binding protein 0.0033 0.0057 0.0487
Trypanosoma brucei purine nucleoside transporter 0.0058 0.012 0.0107
Trypanosoma brucei nucleobase/nucleoside transporter 8.1 0.0058 0.012 0.0107
Schistosoma mansoni zinc finger protein 0.0022 0.0029 0.0278
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0069 0.0056
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0034 0.0059 0.5
Loa Loa (eye worm) hypothetical protein 0.0018 0.0019 0.0335
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0015 0.0125
Leishmania major nucleobase transporter 0.0058 0.012 1
Brugia malayi hypothetical protein 0.0026 0.0039 0.0667
Echinococcus multilocularis equilibrative nucleoside transporter protein 0.0058 0.012 0.1027
Brugia malayi hypothetical protein 0.0017 0.0016 0.0272
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0102 0.1756
Schistosoma mansoni hypothetical protein 0.005 0.0098 0.0956
Echinococcus multilocularis geminin 0.0353 0.0857 0.7318
Echinococcus multilocularis survival motor neuron protein 1 0.0243 0.0583 0.4974
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0095 0.0808
Trypanosoma brucei nucleobase/nucleoside transporter 8.1, putative 0.0058 0.012 0.0107
Echinococcus multilocularis transcription factor btf3 0.0037 0.0066 0.0565
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0095 0.0922
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0038 0.0069 0.0523
Toxoplasma gondii histone lysine methyltransferase SET1 0.0058 0.012 0.0082
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0015 0.025
Loa Loa (eye worm) hypothetical protein 0.0028 0.0043 0.0745
Schistosoma mansoni survival motor neuron protein 0.005 0.0098 0.0956
Trichomonas vaginalis equilibrative nucleoside transporter, putative 0.0058 0.012 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0018 0.0019 0.019
Brugia malayi hypothetical protein 0.0243 0.0583 1
Loa Loa (eye worm) ICD-1 protein 0.0037 0.0066 0.1137
Echinococcus granulosus fetal alzheimer antigen falz 0.0025 0.0036 0.0309
Trichomonas vaginalis inositol monophosphatase, putative 0.0038 0.0069 0.0523
Onchocerca volvulus Equilibrative nucleoside transporter, putative homolog 0.0058 0.012 1
Trypanosoma brucei unspecified product 0.0058 0.012 0.0107
Trypanosoma brucei adenosine transporter 2, putative 0.0058 0.012 0.0107
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0015 0.0011 0.0192
Schistosoma mansoni lamin 0.0028 0.0043 0.0423
Schistosoma mansoni equilibrative nucleoside transporter 0.0058 0.012 0.1171
Trypanosoma brucei purine nucleoside transporter 0.0058 0.012 0.0107
Echinococcus multilocularis cpg binding protein 0.0033 0.0057 0.0487
Loa Loa (eye worm) CXXC zinc finger family protein 0.003 0.0048 0.0822
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0069 0.521
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0034 0.0059 0.5
Trichomonas vaginalis equilibrative nucleoside transporter, putative 0.0058 0.012 1
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0038 0.0069 0.0523
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0037 0.0066 0.0567
Echinococcus granulosus geminin 0.0353 0.0857 0.7318
Loa Loa (eye worm) hypothetical protein 0.0046 0.0088 0.151
Onchocerca volvulus 0.0028 0.0043 0.3609
Brugia malayi Inositol-1 0.0038 0.0069 0.1185
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0038 0.0069 0.0523
Schistosoma mansoni hypothetical protein 0.0021 0.0027 0.0264
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0015 0.0125
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0095 0.0808
Trypanosoma brucei nucleobase/nucleoside transporter 8.1 0.0058 0.012 0.0107
Onchocerca volvulus 0.005 0.0098 0.816
Echinococcus granulosus lamin dm0 0.0028 0.0043 0.037
Schistosoma mansoni cpg binding protein 0.003 0.0048 0.0467
Schistosoma mansoni hypothetical protein 0.0035 0.0062 0.0601
Trypanosoma brucei nucleobase/nucleoside transporter 8.1, putative 0.0058 0.012 0.0107
Schistosoma mansoni methyl-cpg binding protein mbd 0.0018 0.0018 0.0174
Trichomonas vaginalis equilibrative nucleoside transporter, putative 0.0058 0.012 1
Trypanosoma cruzi nucleobase transporter, putative 0.0058 0.012 1
Brugia malayi hypothetical protein 0.0058 0.012 0.2064
Echinococcus granulosus GPCR family 2 0.0016 0.0015 0.0125
Entamoeba histolytica nucleoside transporter, putative 0.0058 0.012 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0015 0.0125
Brugia malayi CXXC zinc finger family protein 0.003 0.0048 0.0822
Toxoplasma gondii nucleoside transporter protein 0.0058 0.012 0.0082
Schistosoma mansoni hypothetical protein 0.0012 0.0003 0.003
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0013 0.0007 0.0064
Leishmania major nucleobase transporter 0.0058 0.012 1
Trypanosoma brucei transcription factor BTF3, putative 0.0037 0.0066 0.0053
Loa Loa (eye worm) hypothetical protein 0.0039 0.0073 0.1249
Echinococcus multilocularis zinc finger protein 0.0022 0.0029 0.0244
Echinococcus granulosus equilibrative nucleoside transporter 0.0058 0.012 0.1027
Schistosoma mansoni cpg binding protein 0.0033 0.0057 0.0556
Brugia malayi Bromodomain containing protein 0.0079 0.0171 0.2939
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.0095 0.1625
Schistosoma mansoni hypothetical protein 0.0016 0.0015 0.0142
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0095 0.0808
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0015 0.025
Schistosoma mansoni hypothetical protein 0.042 0.1027 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0018 0.0019 0.019
Brugia malayi Bromodomain containing protein 0.0039 0.0073 0.1245
Loa Loa (eye worm) hypothetical protein 0.0016 0.0015 0.025
Toxoplasma gondii nucleoside transporter protein 0.0058 0.012 0.0082
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0039 0.2386
Echinococcus granulosus inositol monophosphatase 1 0.0038 0.0069 0.0589
Schistosoma mansoni protein kinase 0.0058 0.012 0.1171
Schistosoma mansoni transcription factor btf3 0.0037 0.0066 0.0645
Loa Loa (eye worm) hypothetical protein 0.0243 0.0583 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0039 0.2386
Trypanosoma cruzi nucleoside transporter 1, putative 0.0058 0.012 1
Echinococcus multilocularis equilibrative nucleoside transporter 3 0.0058 0.012 0.1027
Schistosoma mansoni cpg binding protein 0.0033 0.0057 0.0556
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0013 0.0007 0.0064
Brugia malayi hypothetical protein 0.0058 0.012 0.2064
Schistosoma mansoni methyl-cpg binding protein mbd 0.0018 0.0018 0.0174
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0062 0.1059
Loa Loa (eye worm) hypothetical protein 0.0042 0.0079 0.1353
Trypanosoma cruzi nucleoside transporter 1, putative 0.0058 0.012 1
Toxoplasma gondii NAC domain-containing protein 0.0037 0.0066 0.0027
Leishmania major basic transcription factor 3a, putative 0.0037 0.0066 0.4945
Leishmania major hypothetical protein, conserved 0.0026 0.0039 0.2386
Loa Loa (eye worm) intermediate filament protein 0.0028 0.0043 0.0745
Trichomonas vaginalis equilibrative nucleoside transporter, putative 0.0058 0.012 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0102 0.1756

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.6 nM Displacement of [125I]eotaxin from human CCR3 receptor expressed in CHO cells ChEMBL. 18096386
IC50 (binding) = 0.6 nM Displacement of [125I]eotaxin from human CCR3 receptor expressed in CHO cells ChEMBL. 18096386
IC50 (ADMET) = 0.5 uM Inhibition of CYP2D6 (unknown origin) ChEMBL. 18096386
IC50 (ADMET) = 0.5 uM Inhibition of CYP2D6 (unknown origin) ChEMBL. 18096386

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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