Detailed information for compound 317446

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 458.638 | Formula: C29H38N4O
  • H donors: 1 H acceptors: 2 LogP: 3.54 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1=C[C@H]2Cc3c([C@@]4(C1)[C@H]2CCCN4CCN1CCN(CC1)Cc1ccccc1)ccc(n3)O
  • InChi: 1S/C29H38N4O/c1-22-18-24-19-27-26(9-10-28(34)30-27)29(20-22)25(24)8-5-11-33(29)17-16-31-12-14-32(15-13-31)21-23-6-3-2-4-7-23/h2-4,6-7,9-10,18,24-25H,5,8,11-17,19-21H2,1H3,(H,30,34)/t24-,25+,29+/m0/s1
  • InChiKey: SKGHVUCARFCBBM-BOCWGRARSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Schistosoma mansoni polyomavirus enhancer activator 3 pea3 0.0011 0.0075 0.0279
Leishmania major hypothetical protein, conserved 0.0129 0.146 1
Loa Loa (eye worm) hypothetical protein 0.0014 0.0106 0.0144
Brugia malayi Immunoglobulin I-set domain containing protein 0.0015 0.0123 0.026
Plasmodium vivax SET domain protein, putative 0.0032 0.0315 1
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.0279 0.0824
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0015 0.012 0.0154
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0015 0.012 0.0154
Mycobacterium ulcerans cytochrome P450 144A4 Cyp144A4 0.0015 0.012 0.0154
Echinococcus multilocularis lamin dm0 0.0028 0.0279 0.0226
Loa Loa (eye worm) hypothetical protein 0.0028 0.0273 0.058
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0015 0.012 0.0354
Brugia malayi Ets-domain containing protein 0.0077 0.0842 0.2862
Onchocerca volvulus 0.0028 0.0279 0.0805
Echinococcus multilocularis ankyrin repeat and death domain containing protein 0.0015 0.0123 0.0069
Echinococcus granulosus ETS transcription factor Elf 1 0.0011 0.0075 0.0106
Mycobacterium ulcerans cytochrome P450 124A1, Cyp124A1 0.0015 0.012 0.0154
Entamoeba histolytica protein kinase, putative 0.0094 0.1051 1
Onchocerca volvulus 0.0028 0.0279 0.0805
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0015 0.012 0.0154
Loa Loa (eye worm) RecQ helicase 0.0023 0.0209 0.0413
Echinococcus multilocularis ewsr:fli fusion protein type 0.0011 0.0075 0.0021
Echinococcus granulosus ETS transcription factor Elf 2 0.0011 0.0075 0.0106
Echinococcus multilocularis musashi 0.0028 0.0279 0.0226
Schistosoma mansoni hypothetical protein 0.0179 0.2046 0.766
Brugia malayi Fli-1 protein 0.0232 0.2671 0.9473
Giardia lamblia Sgs1 DNA helicase, putative 0.0009 0.0054 1
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0011 0.0075 0.0062
Brugia malayi cytoplasmic intermediate filament protein 0.0015 0.0123 0.0263
Leishmania major cytochrome p450-like protein 0.0015 0.012 0.0249
Echinococcus granulosus ETS transcription factor Elf 5 0.0011 0.0075 0.0106
Schistosoma mansoni ankyrin 23/unc44 0.0015 0.0123 0.0459
Onchocerca volvulus 0.025 0.2883 1
Mycobacterium ulcerans cytochrome P450 189A7 Cyp189A7 0.0015 0.012 0.0154
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0015 0.012 0.0249
Brugia malayi Ets-domain containing protein 0.0077 0.0842 0.2862
Loa Loa (eye worm) hypothetical protein 0.0009 0.0054 0.0007
Leishmania major cytochrome p450-like protein 0.0024 0.0229 0.1039
Loa Loa (eye worm) cytochrome P450 family protein 0.0035 0.0356 0.0799
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.022 0.2525 0.6465
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0032 0.0315 0.1178
Schistosoma mansoni serine/threonine protein kinase 0.0094 0.1051 0.3936
Loa Loa (eye worm) cytochrome P450 0.0015 0.012 0.0181
Echinococcus granulosus intermediate filament protein 0.0028 0.0279 0.113
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0015 0.012 0.0154
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0015 0.012 0.0154
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0014 0.0106 0.0262
Echinococcus multilocularis protein C ets 2 0.0011 0.0075 0.0021
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0015 0.012 0.0154
Echinococcus multilocularis bloom syndrome protein 0.0023 0.0209 0.0156
Entamoeba histolytica protein kinase, putative 0.0094 0.1051 1
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0014 0.0106 0.0052
Echinococcus granulosus netrin receptor unc 5 0.0015 0.0123 0.0347
Mycobacterium leprae PROBABLE METHYLATED-DNA--PROTEIN-CYSTEINE METHYLTRANSFERASE OGT (6-O-methylguanine-DNA methyltransferase) (O-6-methylguanine-DNA 0.0393 0.4551 1
Brugia malayi Cytochrome P450 family protein 0.0015 0.012 0.025
Trichomonas vaginalis DNA helicase recq, putative 0.0023 0.0209 0.0559
Brugia malayi Ets-domain containing protein 0.0011 0.0075 0.0086
Trichomonas vaginalis DNA helicase recq1, putative 0.0023 0.0209 0.0559
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0315 0.1178
Mycobacterium ulcerans methylated-DNA--protein-cysteine methyltransferase Ogt 0.0393 0.4551 1
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0015 0.012 0.0249
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0015 0.012 0.0154
Mycobacterium ulcerans cytochrome P450 108B4 Cyp108B4 0.0015 0.012 0.0154
Loa Loa (eye worm) CYP4Cod1 0.0024 0.0229 0.0464
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0015 0.0124 0.0465
Loa Loa (eye worm) hypothetical protein 0.0032 0.0315 0.0689
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0015 0.012 0.0154
Loa Loa (eye worm) hypothetical protein 0.0011 0.0075 0.0062
Loa Loa (eye worm) fli-1 protein 0.0232 0.2671 0.6845
Echinococcus multilocularis geminin 0.0179 0.2046 0.2003
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0094 0.1051 0.7024
Brugia malayi Cytochrome P450 family protein 0.0024 0.0229 0.0643
Chlamydia trachomatis methylated-DNA protein-cysteine methyltransferase 0.0129 0.146 0.5
Mycobacterium ulcerans cytochrome P450 142A3 Cyp142A3 0.0015 0.012 0.0154
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0015 0.012 0.0154
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0032 0.0315 0.0262
Schistosoma mansoni hypothetical protein 0.0011 0.0075 0.0279
Echinococcus granulosus ETS transcription factor Elf 2 0.0011 0.0075 0.0106
Mycobacterium ulcerans cytochrome P450 150A6 Cyp150A6 0.0015 0.012 0.0154
Loa Loa (eye worm) DNA-binding protein D-ETS-3 0.0011 0.0075 0.0062
Schistosoma mansoni ets-related 0.0011 0.0075 0.0279
Echinococcus multilocularis ETS domain containing protein Elk 1 0.0011 0.0075 0.0021
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0032 0.0315 0.0262
Loa Loa (eye worm) ATP-dependent DNA helicase 0.0009 0.0054 0.0007
Echinococcus granulosus Ankyrin 0.0015 0.0124 0.0354
Echinococcus multilocularis netrin receptor unc 5 0.0015 0.0123 0.0069
Loa Loa (eye worm) hypothetical protein 0.0094 0.1045 0.2598
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0094 0.1051 0.7024
Brugia malayi Pre-SET motif family protein 0.022 0.2525 0.8947
Mycobacterium ulcerans cytochrome P450 126A3 Cyp126A3 0.0015 0.012 0.0154
Echinococcus multilocularis ets variant gene 4 0.0011 0.0075 0.0021
Schistosoma mansoni hypothetical protein 0.0011 0.0075 0.0279
Echinococcus granulosus ETS domain containing protein Elk 1 0.0011 0.0075 0.0106
Echinococcus granulosus GA binding protein alpha chain 0.0077 0.0842 0.396
Mycobacterium ulcerans cytochrome P450 187A5 Cyp187A5 0.0015 0.012 0.0154
Echinococcus granulosus cytochrome P450 2K1 0.0015 0.012 0.0333
Treponema pallidum methylated-DNA-protein-cysteine S-methyltransferase (dat) 0.0129 0.146 0.5
Trypanosoma brucei cytochrome P450, putative 0.0024 0.0229 0.1479
Mycobacterium ulcerans cytochrome P450 105Q4 Cyp105Q4 0.0015 0.012 0.0154
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0024 0.0229 0.0395
Echinococcus multilocularis ETS transcription factor Elf 2 0.0011 0.0075 0.0021
Mycobacterium ulcerans cytochrome P450 51B1 Cyp51B1 0.0015 0.012 0.0154
Mycobacterium tuberculosis Methylated-DNA--protein-cysteine methyltransferase Ogt (6-O-methylguanine-DNA methyltransferase) (O-6-methylguanine-DNA-alkyltra 0.0393 0.4551 1
Onchocerca volvulus 0.0032 0.0315 0.0931
Schistosoma mansoni hypothetical protein 0.0015 0.012 0.0449
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0015 0.0123 0.0188
Brugia malayi Bloom's syndrome protein homolog 0.0023 0.0209 0.0572
Brugia malayi Uncoordinated protein 44 0.0015 0.0123 0.026
Echinococcus multilocularis Ankyrin 0.0015 0.0124 0.0071
Echinococcus multilocularis ETS transcription factor Elf 2 0.0011 0.0075 0.0021
Loa Loa (eye worm) hypothetical protein 0.0009 0.0053 0.0006
Trichomonas vaginalis methylated-DNA--protein-cysteine methyltransferase, putative 0.0129 0.146 0.4978
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0015 0.012 0.0154
Schistosoma mansoni ets 0.0011 0.0075 0.0279
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0245 0.2816 0.7226
Loa Loa (eye worm) hypothetical protein 0.0013 0.01 0.0128
Echinococcus multilocularis ETS transcription factor Elf 1 0.0011 0.0075 0.0021
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0015 0.012 0.0154
Loa Loa (eye worm) ets-domain-containing protein 0.0011 0.0075 0.0062
Echinococcus multilocularis 0.0015 0.012 0.0067
Loa Loa (eye worm) hypothetical protein 0.0335 0.3878 1
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0015 0.0123 0.019
Loa Loa (eye worm) hypothetical protein 0.0028 0.0279 0.0596
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.0279 0.0596
Entamoeba histolytica hypothetical protein 0.0094 0.1051 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0123 0.0188
Schistosoma mansoni lamin 0.0028 0.0279 0.1044
Mycobacterium ulcerans cytochrome p450 150 cyp150 0.0015 0.012 0.0154
Brugia malayi hypothetical protein 0.0129 0.1454 0.5073
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0094 0.1051 0.7024
Trichomonas vaginalis DNA helicase recq, putative 0.0012 0.0086 0.0123
Echinococcus granulosus lamin dm0 0.0028 0.0279 0.113
Mycobacterium ulcerans cytochrome P450 188A3 Cyp188A3 0.0015 0.012 0.0154
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0315 0.1178
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.003 0.0301 0.1242
Schistosoma mansoni DNA helicase recq1 0.0009 0.0054 0.0201
Schistosoma mansoni hypothetical protein 0.0015 0.0123 0.0459
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0015 0.012 0.0154
Loa Loa (eye worm) hypothetical protein 0.0018 0.0155 0.0273
Echinococcus multilocularis ETS transcription factor Elf 5 0.0011 0.0075 0.0021
Schistosoma mansoni ets-related 0.0232 0.2671 1
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0015 0.012 0.0154
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.0094 0.1051 1
Schistosoma mansoni lamin 0.0028 0.0279 0.1044
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0015 0.0121 0.3851
Echinococcus granulosus ewsr:fli fusion protein type 0.0011 0.0075 0.0106
Schistosoma mansoni gabp alpha 0.0077 0.0842 0.3154
Mycobacterium ulcerans DNA-methyltransferase (modification methylase) 0.0053 0.0561 0.1133
Loa Loa (eye worm) cytochrome P450 family protein 0.0024 0.0229 0.0464
Schistosoma mansoni intermediate filament proteins 0.0028 0.0279 0.1044
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0015 0.012 0.0154
Echinococcus granulosus lamin 0.0028 0.0279 0.113
Mycobacterium ulcerans cytochrome P450 140A5 Cyp140A5 0.0015 0.012 0.0154
Mycobacterium ulcerans cytochrome P450 125A7 Cyp125A7 0.0015 0.012 0.0154
Echinococcus granulosus dual specificity 0.0094 0.1051 0.5007
Loa Loa (eye worm) hypothetical protein 0.0065 0.0712 0.1728
Trypanosoma cruzi cytochrome P450, putative 0.0024 0.0229 0.1039
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0015 0.012 0.0249
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0009 0.0054 0.1703
Echinococcus granulosus nuclear factor of activated T cells 5 0.0078 0.0858 0.4036
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0015 0.012 0.0154
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.002 0.0177 1
Schistosoma mansoni cytochrome P450 0.0015 0.012 0.0449
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0032 0.0315 1
Brugia malayi Pre-SET motif family protein 0.0032 0.0315 0.0954
Schistosoma mansoni blooms syndrome DNA helicase 0.0018 0.0153 0.0574
Trypanosoma cruzi O-6 methyl-guanine alkyl transferase, putative 0.0129 0.146 1
Entamoeba histolytica recQ family helicase, putative 0.0012 0.0086 0.0815
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0015 0.012 0.0154
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0009 0.0054 0.1703
Echinococcus granulosus protein C ets 2 0.0011 0.0075 0.0106
Trypanosoma brucei hypothetical protein, conserved 0.0053 0.0561 0.4921
Mycobacterium ulcerans cytochrome P450 136A2 Cyp136A2 0.0015 0.012 0.0154
Mycobacterium ulcerans cytochrome P450 143A4 Cyp143A4 0.0015 0.012 0.0154
Schistosoma mansoni hypothetical protein 0.0179 0.2046 0.766
Onchocerca volvulus Netrin receptor homolog 0.0015 0.0123 0.0254
Loa Loa (eye worm) hypothetical protein 0.0011 0.0075 0.0062
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0009 0.0054 0.001
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0009 0.0054 0.001
Trichomonas vaginalis set domain proteins, putative 0.025 0.2882 1
Brugia malayi Death domain containing protein 0.0015 0.0123 0.026
Brugia malayi Cytochrome P450 family protein 0.0024 0.0229 0.0643
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0015 0.012 0.0154
Mycobacterium ulcerans cytochrome P450 187A4 Cyp187A4 0.0015 0.012 0.0154
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0015 0.012 0.0154
Loa Loa (eye worm) cytochrome P450 family protein 0.0024 0.0229 0.0464
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0077 0.0842 0.2068
Mycobacterium ulcerans cytochrome P450 123A3 Cyp123A3 0.0015 0.012 0.0154
Schistosoma mansoni elf1 0.0011 0.0075 0.0279
Echinococcus granulosus bloom syndrome protein 0.0023 0.0209 0.078
Schistosoma mansoni DNA helicase recq5 0.0009 0.0054 0.0201
Brugia malayi DNA-binding protein D-ETS-3 0.0011 0.0075 0.0086
Loa Loa (eye worm) hypothetical protein 0.0013 0.01 0.0128
Echinococcus multilocularis GA binding protein alpha chain 0.0077 0.0842 0.0793
Toxoplasma gondii cytochrome p450 superfamily protein 0.0015 0.012 0.3811
Echinococcus multilocularis dual specificity 0.0094 0.1051 0.1003
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0015 0.012 0.0249
Echinococcus granulosus ankyrin repeat and death domain containing protein 0.0015 0.0123 0.0347
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0015 0.012 0.0154
Brugia malayi intermediate filament protein 0.0028 0.0279 0.0824
Loa Loa (eye worm) intermediate filament protein 0.0028 0.0279 0.0596
Echinococcus granulosus death domain containing protein 0.0015 0.0123 0.0347
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0315 0.1178
Trypanosoma cruzi O-6 methyl-guanine alkyl transferase, putative 0.0129 0.146 1
Brugia malayi Protein kinase domain containing protein 0.0016 0.0128 0.028
Echinococcus granulosus geminin 0.0179 0.2046 1
Brugia malayi cytochrome P450 0.0015 0.012 0.025
Mycobacterium ulcerans cytochrome P450 143A3 Cyp143A3 0.0015 0.012 0.0154
Loa Loa (eye worm) hypothetical protein 0.0015 0.0124 0.0192
Entamoeba histolytica protein kinase domain containing protein 0.0094 0.1051 1
Brugia malayi transcription factor E74 isoform 0.0011 0.0075 0.0086
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0078 0.0858 0.0808
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0015 0.012 0.0154
Trypanosoma cruzi cytochrome P450, putative 0.0024 0.0229 0.1039
Brugia malayi follicle stimulating hormone receptor 0.0245 0.2816 1
Brugia malayi Cytochrome P450 family protein 0.0035 0.0356 0.1105
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0094 0.1051 0.2613
Loa Loa (eye worm) hypothetical protein 0.0094 0.1045 0.2598
Loa Loa (eye worm) D-ets-2 protein 0.0011 0.0075 0.0062
Echinococcus multilocularis lamin 0.0028 0.0279 0.0226
Leishmania major cytochrome p450-like protein 0.0015 0.012 0.0249
Schistosoma mansoni netrin receptor unc5 0.0015 0.0123 0.0459
Mycobacterium ulcerans cytochrome P450 191A3 Cyp191A3 0.0015 0.012 0.0154
Echinococcus granulosus histone lysine methyltransferase setb 0.0032 0.0315 0.131
Brugia malayi Protein kinase domain containing protein 0.0094 0.1051 0.3617

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 31.6 uM Inhibitory concentration against acetylcholinesterase from rat cortex homogenate by ellman method was determined ChEMBL. 15664805

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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