Detailed information for compound 1172592

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 455.598 | Formula: C27H33N7
  • H donors: 0 H acceptors: 3 LogP: 3.89 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cn1ccc2c1ccc(c2)C(c1nnnn1Cc1ccccc1)N1CCCN(CC1)C1CCC1
  • InChi: 1S/C27H33N7/c1-31-16-13-22-19-23(11-12-25(22)31)26(33-15-6-14-32(17-18-33)24-9-5-10-24)27-28-29-30-34(27)20-21-7-3-2-4-8-21/h2-4,7-8,11-13,16,19,24,26H,5-6,9-10,14-15,17-18,20H2,1H3
  • InChiKey: BDEYAIBDEBYGLN-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 histamine receptor H3 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
Brugia malayi Ulp1 protease family, C-terminal catalytic domain containing protein 0.0025 0.0257 0.0045
Loa Loa (eye worm) hypothetical protein 0.0035 0.0558 0.0895
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0038 0.0634 0.0634
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0939 0.0939
Trypanosoma brucei unspecified product 0.0026 0.0281 0.003
Loa Loa (eye worm) hypothetical protein 0.0069 0.1578 0.2586
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0048 0.094 0.2226
Schistosoma mansoni family C48 unassigned peptidase (C48 family) 0.0025 0.0257 0.0609
Loa Loa (eye worm) hypothetical protein 0.0042 0.0753 0.1218
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0438 0.1038
Schistosoma mansoni tar DNA-binding protein 0.0128 0.3355 0.7948
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0296 0.838 1
Echinococcus granulosus sentrin specific protease 1 0.0025 0.0257 0.0257
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0634 0.0463
Schistosoma mansoni family C48 unassigned peptidase (C48 family) 0.0025 0.0257 0.0609
Schistosoma mansoni family C48 unassigned peptidase (C48 family) 0.0157 0.4222 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0048 0.0942 0.5
Loa Loa (eye worm) hypothetical protein 0.0051 0.1036 0.1687
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0634 0.0463
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0058 0.1254 0.1254
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0634 0.0463
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0042 0.0747 0.0603
Trypanosoma brucei DNA polymerase IV, putative 0.0038 0.0634 0.0463
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0048 0.0942 0.1014
Echinococcus granulosus tar DNA binding protein 0.0128 0.3355 0.3355
Trypanosoma cruzi DNA polymerase kappa, putative 0.0038 0.0634 0.0463
Loa Loa (eye worm) PHD-finger family protein 0.002 0.0105 0.0145
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0031 0.0438 0.0438
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0048 0.0942 0.1159
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.1048 0.1404
Entamoeba histolytica Ulp1 protease family, C-terminal catalytic domain containing protein 0.0157 0.4222 1
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.014 0.3702 0.4241
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0022 0.0161 0.0161
Mycobacterium ulcerans acyl-CoA synthetase 0.0048 0.0942 0.1014
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0558 0.0561
Trypanosoma brucei DNA polymerase IV, putative 0.0038 0.0634 0.0463
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0048 0.094 0.094
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0939 0.0939
Brugia malayi Pre-SET motif family protein 0.0031 0.0438 0.0356
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.014 0.3702 0.4241
Brugia malayi Ulp1 protease family, C-terminal catalytic domain containing protein 0.0025 0.0257 0.0045
Giardia lamblia DINP protein human, muc B family 0.0038 0.0634 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0939 0.0939
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0634 0.0463
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0048 0.0942 0.1159
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0939 0.0939
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0296 0.838 1
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0038 0.0634 0.102
Echinococcus granulosus histone lysine methyltransferase setb 0.0048 0.094 0.094
Loa Loa (eye worm) hypothetical protein 0.0036 0.0577 0.0927
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0048 0.0942 0.5
Loa Loa (eye worm) RNA binding protein 0.0128 0.3355 0.5533
Echinococcus granulosus sentrin specific protease 8 0.0025 0.0257 0.0257
Schistosoma mansoni tar DNA-binding protein 0.0128 0.3355 0.7948
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0634 0.0463
Plasmodium falciparum acyl-CoA synthetase 0.0036 0.0577 1
Trypanosoma brucei unspecified product 0.0038 0.0634 0.0463
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0042 0.0747 0.0603
Loa Loa (eye worm) Ulp1 protease 0.0025 0.0257 0.0397
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0031 0.0438 0.2687
Loa Loa (eye worm) hypothetical protein 0.0036 0.0577 0.0927
Echinococcus multilocularis sentrin specific protease 8 0.0025 0.0257 0.0257
Loa Loa (eye worm) hypothetical protein 0.0048 0.0942 0.1532
Echinococcus granulosus dna polymerase eta 0.0063 0.1383 0.1383
Loa Loa (eye worm) hypothetical protein 0.0036 0.0577 0.0927
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.0161 0.0382
Loa Loa (eye worm) hypothetical protein 0.0038 0.0627 0.1009
Echinococcus multilocularis sentrin specific protease 7 0.0157 0.4222 0.4222
Brugia malayi TAR-binding protein 0.0128 0.3355 0.5369
Loa Loa (eye worm) TAR-binding protein 0.0128 0.3355 0.5533
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.0939 0.1216
Trypanosoma cruzi DNA polymerase eta, putative 0.0063 0.1383 0.1385
Mycobacterium tuberculosis Conserved hypothetical protein 0.0156 0.4177 1
Brugia malayi Pre-SET motif family protein 0.0218 0.605 1
Schistosoma mansoni zinc finger protein 0.0019 0.0074 0.0176
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0634 0.0463
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0031 0.0438 0.1038
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0939 0.2223
Brugia malayi AMP-binding enzyme family protein 0.0048 0.0942 0.1222
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0038 0.0634 0.1501
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0939 0.2223
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0036 0.0577 0.0161
Echinococcus multilocularis dna polymerase kappa 0.0038 0.0634 0.0634
Echinococcus granulosus expressed conserved protein 0.0132 0.3463 0.3463
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0042 0.0747 0.0603
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0634 0.0463
Echinococcus multilocularis tumor protein p63 0.035 1 1
Schistosoma mansoni family C48 unassigned peptidase (C48 family) 0.0025 0.0257 0.0609
Brugia malayi Bromodomain containing protein 0.0038 0.0625 0.0677
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0634 0.0463
Leishmania major mitochondrial DNA polymerase beta 0.0296 0.838 1
Schistosoma mansoni terminal deoxycytidyl transferase 0.0038 0.0634 0.1501
Entamoeba histolytica acyl-CoA synthetase, putative 0.0048 0.0942 0.1727
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.0939 0.1526
Plasmodium vivax acyl-CoA synthetase, putative 0.0036 0.0577 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0038 0.0634 0.0463
Loa Loa (eye worm) hypothetical protein 0.0052 0.1048 0.1707
Leishmania major DNA polymerase eta, putative 0.0037 0.06 0.0422
Mycobacterium ulcerans hypothetical protein 0.0156 0.4177 1
Echinococcus granulosus dna polymerase kappa 0.0038 0.0634 0.0634
Leishmania major DNA polymerase kappa, putative 0.0038 0.0634 0.0463
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.1048 0.1404
Echinococcus multilocularis dna polymerase eta 0.0063 0.1383 0.1383
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0048 0.0942 0.1014
Schistosoma mansoni tar DNA-binding protein 0.0128 0.3355 0.7948
Trypanosoma cruzi DNA polymerase kappa, putative 0.0038 0.0634 0.0463
Mycobacterium tuberculosis Conserved hypothetical protein 0.0038 0.0634 0.0315
Toxoplasma gondii hypothetical protein 0.0048 0.0931 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0035 0.0555 0.0555
Mycobacterium ulcerans acyl-CoA synthetase 0.0048 0.0942 0.1014
Loa Loa (eye worm) hypothetical protein 0.0048 0.0942 0.1532
Brugia malayi RNA binding protein 0.0128 0.3355 0.5369
Brugia malayi Ulp1 protease family, C-terminal catalytic domain containing protein 0.0025 0.0257 0.0045
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0038 0.0634 0.0634
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0048 0.094 0.2226
Schistosoma mansoni cellular tumor antigen P53 0.0051 0.1036 0.2453
Loa Loa (eye worm) Ulp1 protease 0.0025 0.0257 0.0397
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0042 0.0747 0.0603
Trypanosoma brucei DNA polymerase eta, putative 0.0063 0.1383 0.1385
Loa Loa (eye worm) hypothetical protein 0.0036 0.0577 0.0927
Echinococcus granulosus sentrin specific protease 7 0.0157 0.4222 0.4222
Trypanosoma brucei DNA polymerase IV, putative 0.0038 0.0634 0.0463
Loa Loa (eye worm) hypothetical protein 0.004 0.0696 0.1125
Trypanosoma brucei DNA polymerase kappa, putative 0.0026 0.0281 0.003
Entamoeba histolytica acyl-coA synthetase, putative 0.0048 0.0942 0.1727
Entamoeba histolytica acyl-CoA synthetase, putative 0.0048 0.0942 0.1727
Loa Loa (eye worm) hypothetical protein 0.0036 0.0577 0.0927
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.1048 0.1707
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0058 0.1254 0.1254
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.003 0.0404 0.0404
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0048 0.0942 0.1014
Leishmania major 4-coumarate:coa ligase-like protein 0.0048 0.0942 0.0843
Leishmania major 4-coumarate:coa ligase-like protein 0.0048 0.0942 0.0843
Plasmodium vivax SET domain protein, putative 0.0031 0.0438 0.5659
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0296 0.838 1
Schistosoma mansoni hypothetical protein 0.0035 0.0558 0.1321
Echinococcus multilocularis zinc finger protein 0.0019 0.0074 0.0074
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0035 0.0555 0.0555
Schistosoma mansoni hypothetical protein 0.002 0.0105 0.0249
Loa Loa (eye worm) hypothetical protein 0.0025 0.0257 0.0397
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0218 0.605 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0048 0.0942 0.1014
Echinococcus granulosus fetal alzheimer antigen falz 0.0022 0.0161 0.0161
Loa Loa (eye worm) hypothetical protein 0.0063 0.1383 0.2262
Schistosoma mansoni tar DNA-binding protein 0.0128 0.3355 0.7948
Trypanosoma cruzi DNA polymerase kappa, putative 0.0038 0.0634 0.0463
Leishmania major 4-coumarate:coa ligase-like protein 0.0048 0.0942 0.0843
Loa Loa (eye worm) hypothetical protein 0.0025 0.0257 0.0397
Echinococcus multilocularis tar DNA binding protein 0.0128 0.3355 0.3355
Mycobacterium ulcerans hypothetical protein 0.0048 0.0942 0.1014
Brugia malayi ImpB/MucB/SamB family protein 0.0038 0.0634 0.0692
Trypanosoma brucei DNA polymerase kappa, putative 0.0026 0.0281 0.003
Brugia malayi RNA recognition motif domain containing protein 0.0128 0.3355 0.5369
Schistosoma mansoni tar DNA-binding protein 0.0128 0.3355 0.7948
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0051 0.102 0.094
Loa Loa (eye worm) hypothetical protein 0.0048 0.094 0.1528
Schistosoma mansoni DNA polymerase eta 0.0063 0.1383 0.3275
Onchocerca volvulus 0.0248 0.6956 1
Mycobacterium ulcerans DNA polymerase IV 0.0038 0.0634 0.0157
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0128 0.3355 0.5533
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0939 0.2223
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0634 0.0463
Echinococcus multilocularis expressed conserved protein 0.0132 0.3463 0.3463
Mycobacterium ulcerans DNA polymerase IV 0.0038 0.0634 0.0157
Onchocerca volvulus 0.0051 0.1036 0.1162
Loa Loa (eye worm) hypothetical protein 0.0025 0.0257 0.0397
Onchocerca volvulus 0.0048 0.0942 0.1022
Echinococcus multilocularis sentrin specific protease 1 0.0025 0.0257 0.0257
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0048 0.0942 0.1014
Entamoeba histolytica deoxycytidyl transferase, putative 0.0038 0.0634 0.0949
Echinococcus granulosus zinc finger protein 0.0019 0.0074 0.0074
Trypanosoma brucei DNA polymerase kappa, putative 0.0026 0.0281 0.003
Brugia malayi Bromodomain containing protein 0.0073 0.1704 0.2531
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0036 0.0577 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.014 0.3702 0.4241
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0634 0.0463
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0038 0.0634 0.0562
Leishmania major DNA polymerase eta, putative 0.0063 0.1383 0.1385
Loa Loa (eye worm) hypothetical protein 0.0048 0.0942 0.1532
Trypanosoma cruzi DNA polymerase eta, putative 0.0037 0.06 0.0422
Trichomonas vaginalis DNA polymerase eta, putative 0.0038 0.0634 0.0562
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0038 0.0634 0.0315
Brugia malayi ImpB/MucB/SamB family protein 0.0063 0.1383 0.1979
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0038 0.0634 0.0463
Trypanosoma brucei unspecified product 0.0026 0.0281 0.003
Schistosoma mansoni bromodomain containing protein 0.0062 0.1359 0.322
Brugia malayi Ulp1 protease family, C-terminal catalytic domain containing protein 0.0025 0.0257 0.0045
Brugia malayi AMP-binding enzyme family protein 0.0048 0.0942 0.1222
Trichomonas vaginalis set domain proteins, putative 0.0248 0.6956 1
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0037 0.06 0.5086
Brugia malayi AMP-binding enzyme family protein 0.0048 0.0942 0.1222
Onchocerca volvulus 0.0031 0.0438 0.027

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 98 nM Antagonist activity at human histamine H3 receptor ChEMBL. 20667729

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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