Detailed information for compound 996647

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 327.507 | Formula: C21H33N3
  • H donors: 1 H acceptors: 1 LogP: 3.82 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](C2)NC1CCN(CC1)Cc1ccccn1
  • InChi: 1S/C21H33N3/c1-20(2)16-7-10-21(20,3)19(14-16)23-17-8-12-24(13-9-17)15-18-6-4-5-11-22-18/h4-6,11,16-17,19,23H,7-10,12-15H2,1-3H3/t16-,19-,21+/m1/s1
  • InChiKey: NRFMKPMUTVPZQS-BSIFCXSSSA-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-X-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
Leishmania major heat shock protein 83-1 0.0049 0.1927 1
Trypanosoma cruzi Heat shock protein 83, putative 0.0049 0.1927 1
Giardia lamblia PHD finger protein 15 0.0031 0.0875 0.383
Wolbachia endosymbiont of Brugia malayi heat shock protein 90 0.0046 0.175 1
Brugia malayi intermediate filament protein 0.0029 0.0737 0.0811
Loa Loa (eye worm) TAR-binding protein 0.0068 0.3034 0.4524
Trichomonas vaginalis heat shock protein, putative 0.0042 0.1509 0.755
Toxoplasma gondii PHD-finger domain-containing protein 0.0031 0.0875 0.0668
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0068 0.3034 0.4524
Echinococcus granulosus heat shock protein heat shock protein 90 alpha 0.0042 0.1509 0.1453
Trichomonas vaginalis heat shock protein, putative 0.0028 0.0716 0.2898
Schistosoma mansoni heat shock protein 0.0033 0.0956 0.0982
Onchocerca volvulus Alhambra homolog 0.0031 0.0875 0.6295
Giardia lamblia Heat shock protein HSP 90-alpha 0.0042 0.1509 0.755
Entamoeba histolytica hypothetical protein 0.0035 0.1114 0.5235
Entamoeba histolytica hypothetical protein 0.0035 0.1114 0.5235
Schistosoma mansoni hypothetical protein 0.0035 0.1114 0.1145
Trypanosoma brucei heat shock protein, putative 0.0049 0.1927 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.002 0.0222 0.1149
Trypanosoma cruzi heat shock protein 85, putative 0.0049 0.1927 1
Schistosoma mansoni endoplasmin 0.0049 0.1927 0.198
Echinococcus multilocularis jumonji domain containing protein 0.0043 0.1596 0.1543
Brugia malayi jmjC domain containing protein 0.004 0.1383 0.1829
Plasmodium vivax hypothetical protein, conserved 0.0031 0.0875 0.0668
Loa Loa (eye worm) jmjC domain-containing protein 0.0064 0.2835 0.4216
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0032 0.0942 0.0864
Schistosoma mansoni tar DNA-binding protein 0.0068 0.3034 0.3117
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.1114 0.1145
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0029 0.0737 0.0969
Loa Loa (eye worm) hypothetical protein 0.007 0.3157 0.4713
Schistosoma mansoni ap endonuclease 0.002 0.0222 0.0228
Echinococcus multilocularis musashi 0.0029 0.0737 0.0651
Loa Loa (eye worm) hypothetical protein 0.0044 0.1606 0.2314
Echinococcus multilocularis heat shock protein 90 0.0049 0.1927 0.1888
Loa Loa (eye worm) hypothetical protein 0.0041 0.1457 0.2083
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.1114 0.1043
Brugia malayi Bromodomain containing protein 0.0034 0.1024 0.1264
Echinococcus multilocularis heat shock protein 90 0.0042 0.1509 0.1453
Plasmodium vivax heat shock protein, putative 0.0186 1 1
Loa Loa (eye worm) jmjC domain-containing protein 0.004 0.1383 0.1969
Trypanosoma cruzi heat shock protein 90, putative 0.0042 0.1509 0.7831
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0024 0.0457 0.036
Loa Loa (eye worm) hypothetical protein 0.0076 0.35 0.5245
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0064 0.2804 0.2798
Echinococcus granulosus tar DNA binding protein 0.0068 0.3034 0.3038
Schistosoma mansoni hypothetical protein 0.0032 0.0942 0.0968
Plasmodium falciparum heat shock protein 90, putative 0.0028 0.0716 0.0506
Brugia malayi RNA binding protein 0.0068 0.3034 0.4428
Trypanosoma cruzi heat shock protein 85, putative 0.0049 0.1927 1
Echinococcus granulosus lamin 0.0029 0.0737 0.0651
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0032 0.0942 0.1135
Loa Loa (eye worm) hypothetical protein 0.0046 0.1727 0.2501
Brugia malayi Calcitonin receptor-like protein seb-1 0.0102 0.5065 0.7626
Schistosoma mansoni tar DNA-binding protein 0.0068 0.3034 0.3117
Echinococcus granulosus heat shock protein 75 kDa mitochondrial 0.0033 0.0956 0.0878
Loa Loa (eye worm) hypothetical protein 0.0102 0.5065 0.7666
Brugia malayi Intermediate filament tail domain containing protein 0.0029 0.0737 0.0811
Echinococcus multilocularis peregrin 0.0034 0.1024 0.0949
Schistosoma mansoni lamin 0.0029 0.0737 0.0757
Trypanosoma brucei Heat shock protein 83, putative 0.0049 0.1927 1
Schistosoma mansoni hypothetical protein 0.0181 0.9734 1
Leishmania major heat shock protein 83-1 0.0049 0.1927 1
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0024 0.0457 0.047
Schistosoma mansoni heat shock protein 0.0049 0.1927 0.198
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.002 0.0222 0.0115
Echinococcus multilocularis heat shock protein 0.0049 0.1927 0.1888
Trypanosoma cruzi heat shock protein 85, putative 0.0042 0.1509 0.7831
Toxoplasma gondii heat shock protein HSP90 0.0049 0.1927 0.1744
Trichomonas vaginalis heat shock protein, putative 0.0046 0.175 0.8958
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0032 0.0942 0.0864
Echinococcus granulosus lamin dm0 0.0029 0.0737 0.0651
Leishmania major heat shock protein, putative 0.0033 0.0956 0.4961
Loa Loa (eye worm) latrophilin receptor protein 2 0.0032 0.0942 0.1287
Echinococcus granulosus intermediate filament protein 0.0029 0.0737 0.0651
Schistosoma mansoni tar DNA-binding protein 0.0068 0.3034 0.3117
Schistosoma mansoni tar DNA-binding protein 0.0068 0.3034 0.3117
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0102 0.5065 0.7666
Schistosoma mansoni heat shock protein 0.0049 0.1927 0.198
Echinococcus multilocularis lysine specific demethylase 5A 0.0038 0.1262 0.1197
Loa Loa (eye worm) hypothetical protein 0.0028 0.0706 0.0921
Schistosoma mansoni hypothetical protein 0.0032 0.0942 0.0968
Brugia malayi RNA recognition motif domain containing protein 0.0068 0.3034 0.4428
Brugia malayi Bromodomain containing protein 0.008 0.377 0.5587
Echinococcus multilocularis geminin 0.0181 0.9734 1
Schistosoma mansoni zinc finger protein 0.0021 0.027 0.0277
Echinococcus granulosus jumonji domain containing protein 0.0043 0.1596 0.1543
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0018 0.0111 0.0114
Leishmania major heat shock protein 83-1 0.0049 0.1927 1
Schistosoma mansoni ap endonuclease 0.002 0.0222 0.0228
Trypanosoma brucei heat shock protein, putative 0.0049 0.1927 1
Trichomonas vaginalis endoplasmin, putative 0.0036 0.1134 0.5349
Leishmania major heat shock protein 83-1 0.0049 0.1927 1
Leishmania major heat shock protein 83-1 0.0049 0.1927 1
Trypanosoma brucei heat shock protein, putative 0.0049 0.1927 1
Schistosoma mansoni bromodomain containing protein 0.0068 0.303 0.3113
Trichomonas vaginalis heat shock protein, putative 0.0036 0.1134 0.5349
Echinococcus granulosus lysine specific demethylase 5A 0.004 0.1383 0.1322
Entamoeba histolytica 90 kDa heat shock protein, putative 0.0033 0.0956 0.4307
Plasmodium falciparum endoplasmin, putative 0.0036 0.1134 0.0933
Schistosoma mansoni intermediate filament proteins 0.0029 0.0737 0.0757
Trypanosoma brucei heat shock protein, putative 0.0049 0.1927 1
Toxoplasma gondii PHD-finger domain-containing protein 0.0031 0.0875 0.0668
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0032 0.0942 0.0864
Echinococcus multilocularis PHD finger protein rhinoceros 0.0031 0.0875 0.0794
Echinococcus granulosus PHD finger protein rhinoceros 0.0031 0.0875 0.0794
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0102 0.5065 0.7626
Trypanosoma brucei heat shock protein, putative 0.0049 0.1927 1
Giardia lamblia Grp94/Hsp90 0.0046 0.175 0.8958
Leishmania major heat shock protein 83-1 0.0049 0.1927 1
Plasmodium falciparum phd finger protein, putative 0.0031 0.0875 0.0668
Brugia malayi PHD-finger family protein 0.0031 0.0875 0.1029
Brugia malayi Latrophilin receptor protein 2 0.0032 0.0942 0.1135
Leishmania major heat shock protein 83-1 0.0049 0.1927 1
Brugia malayi hypothetical protein 0.0035 0.1114 0.1406
Schistosoma mansoni hypothetical protein 0.0181 0.9734 1
Loa Loa (eye worm) PHD-finger family protein 0.0031 0.0875 0.1182
Leishmania major heat shock protein 83-1 0.0049 0.1927 1
Leishmania major heat shock protein 83-1 0.0049 0.1927 1
Brugia malayi Endoplasmin precursor 0.0049 0.1927 0.2686
Leishmania major lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative 0.0046 0.175 0.9078
Toxoplasma gondii heat shock protein 90, putative 0.0049 0.1927 0.1744
Trichomonas vaginalis heat shock protein, putative 0.0049 0.1927 1
Mycobacterium tuberculosis Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G) 0.0046 0.175 1
Echinococcus granulosus heat shock protein 90 0.0049 0.1927 0.1888
Giardia lamblia Heat shock protein HSP 90-alpha 0.0049 0.1927 1
Loa Loa (eye worm) heat shock protein 90 0.0049 0.1927 0.2811
Echinococcus granulosus geminin 0.0181 0.9734 1
Brugia malayi jmjC domain containing protein 0.0102 0.5064 0.7624
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.002 0.0222 0.1149
Leishmania major heat shock protein 83-1 0.0049 0.1927 1
Loa Loa (eye worm) transcription factor SMAD2 0.0128 0.6573 1
Trypanosoma brucei heat shock protein 90, putative 0.0049 0.1927 1
Loa Loa (eye worm) RNA binding protein 0.0068 0.3034 0.4524
Schistosoma mansoni hypothetical protein 0.0032 0.0942 0.0968
Toxoplasma gondii heat shock protein 75, putative 0.0033 0.0956 0.0751
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0038 0.1303 0.1239
Loa Loa (eye worm) PHD-finger family protein 0.0022 0.0337 0.035
Plasmodium vivax endoplasmin, putative 0.0049 0.1927 0.1744
Loa Loa (eye worm) hypothetical protein 0.0029 0.0737 0.0969
Loa Loa (eye worm) intermediate filament protein 0.0029 0.0737 0.0969
Loa Loa (eye worm) heat shock protein 75 0.0033 0.0956 0.1308
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0031 0.0875 0.0899
Schistosoma mansoni jumonji/arid domain-containing protein 0.004 0.1383 0.1421
Treponema pallidum heat shock protein 90 0.0046 0.175 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.0222 0.0171
Trypanosoma cruzi heat shock protein, putative 0.0033 0.0956 0.4961
Entamoeba histolytica hypothetical protein 0.0035 0.1114 0.5235
Echinococcus multilocularis endoplasmin 0.0046 0.175 0.1703
Schistosoma mansoni methyl-cpg binding protein mbd 0.0018 0.0111 0.0114
Brugia malayi heat shock protein 90 0.0049 0.1927 0.2686
Echinococcus granulosus heat shock protein 90 0.0042 0.1509 0.1453
Echinococcus granulosus GPCR family 2 0.0032 0.0942 0.0864
Trypanosoma brucei heat shock protein, putative 0.0049 0.1927 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0875 0.1182
Leishmania major heat shock protein 83-1 0.0049 0.1927 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0038 0.1303 0.1239
Echinococcus granulosus peregrin 0.0034 0.1024 0.0949
Loa Loa (eye worm) hypothetical protein 0.0053 0.219 0.3218
Trypanosoma cruzi heat shock protein 90, putative 0.0049 0.1927 1
Trichomonas vaginalis heat shock protein, putative 0.0046 0.175 0.8958
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0018 0.0111 0.0114
Brugia malayi TAR-binding protein 0.0068 0.3034 0.4428
Trypanosoma brucei heat shock protein 84, putative 0.0033 0.0956 0.4961
Leishmania major heat shock protein 83-1 0.0049 0.1927 1
Echinococcus granulosus endoplasmin 0.0046 0.175 0.1703
Entamoeba histolytica heat shock protein 90, putative 0.0049 0.1927 1
Brugia malayi PHD-finger family protein 0.0027 0.0607 0.0607
Schistosoma mansoni hypothetical protein 0.0031 0.0875 0.0899
Leishmania major heat shock protein 83-1 0.0049 0.1927 1
Trypanosoma brucei heat shock protein 90, putative 0.0049 0.1927 1
Brugia malayi MH2 domain containing protein 0.0128 0.6573 1
Brugia malayi latrophilin 2 splice variant baaae 0.007 0.3157 0.4621
Toxoplasma gondii Hsp90 domain-containing protein 0.0186 1 1
Schistosoma mansoni methyl-cpg binding protein mbd 0.0018 0.0111 0.0114
Trypanosoma brucei heat shock protein, putative 0.0049 0.1927 1
Echinococcus granulosus zinc finger protein 0.0021 0.027 0.0166
Onchocerca volvulus Heat shock protein 75 kDa, mitochondrial homolog 0.0033 0.0956 1
Plasmodium vivax heat shock protein 86, putative 0.0049 0.1927 0.1744
Leishmania major heat shock protein 83-1 0.0049 0.1927 1
Echinococcus multilocularis zinc finger protein 0.0021 0.027 0.0166
Echinococcus multilocularis GPCR, family 2 0.0032 0.0942 0.0864
Echinococcus granulosus heat shock protein 0.0049 0.1927 0.1888
Brugia malayi Hsp90 protein 0.0033 0.0956 0.1157
Loa Loa (eye worm) endoplasmin 0.0049 0.1927 0.2811
Plasmodium vivax heat shock protein 90, putative 0.0033 0.0956 0.0751
Schistosoma mansoni hypothetical protein 0.0022 0.0337 0.0346
Echinococcus multilocularis lamin dm0 0.0029 0.0737 0.0651
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0102 0.5064 0.5147
Mycobacterium leprae PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G) 0.0046 0.175 0.5
Echinococcus multilocularis lamin 0.0029 0.0737 0.0651
Entamoeba histolytica hypothetical protein 0.0035 0.1114 0.5235
Schistosoma mansoni jumonji domain containing protein 0.0081 0.3824 0.3929
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.002 0.0222 0.1149
Loa Loa (eye worm) hypothetical protein 0.0032 0.0942 0.1287
Plasmodium falciparum heat shock protein 90 0.0049 0.1927 0.1744
Leishmania major heat shock protein 83-1 0.0049 0.1927 1
Schistosoma mansoni hypothetical protein 0.0032 0.0942 0.0968
Echinococcus multilocularis tar DNA binding protein 0.0068 0.3034 0.3038
Schistosoma mansoni tar DNA-binding protein 0.0068 0.3034 0.3117
Loa Loa (eye worm) bromodomain containing protein 0.0019 0.0149 0.006
Entamoeba histolytica heat shock protein 90, putative 0.0049 0.1927 1
Echinococcus multilocularis heat shock protein 75 kDa, mitochondrial 0.0033 0.0956 0.0878
Schistosoma mansoni endoplasmin 0.0049 0.1927 0.198
Brugia malayi Bromodomain containing protein 0.0041 0.1452 0.1938
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.002 0.0222 0.0115
Trypanosoma cruzi heat shock protein 90, putative 0.0021 0.0245 0.1273
Leishmania major heat shock protein 83-1 0.0049 0.1927 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.004 0.1383 0.1421
Schistosoma mansoni hypothetical protein 0.007 0.3157 0.3243
Mycobacterium ulcerans heat shock protein 90 0.0046 0.175 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.1114 0.1043
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0102 0.5064 0.5147
Echinococcus granulosus fetal alzheimer antigen falz 0.0024 0.0457 0.036
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0032 0.0942 0.0864
Trypanosoma brucei heat shock protein, putative 0.0049 0.1927 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0064 0.2804 0.2798
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.002 0.0222 0.1149
Leishmania major heat shock protein 83-1 0.0049 0.1927 1
Schistosoma mansoni lamin 0.0029 0.0737 0.0757
Loa Loa (eye worm) MH2 domain-containing protein 0.0128 0.6573 1
Trypanosoma cruzi heat shock protein 85, putative 0.0049 0.1927 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 5.1 Displacement of [125I]CXCL10 from human CXCR3 expressed in HEK293T cells ChEMBL. 19299127

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.