Detailed information for compound 996242

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 223.275 | Formula: C10H17N5O
  • H donors: 1 H acceptors: 2 LogP: 0.09 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cnc(nc1N1CCN(CC1)C)N
  • InChi: 1S/C10H17N5O/c1-14-3-5-15(6-4-14)9-8(16-2)7-12-10(11)13-9/h7H,3-6H2,1-2H3,(H2,11,12,13)
  • InChiKey: OREAPUYRKBJJQP-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Histamine H4 receptor 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
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Histamine H4 receptor   391 aa 374 aa 26.5 %
Onchocerca volvulus Histamine H4 receptor   391 aa 401 aa 22.7 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Histamine H4 receptor   391 aa 385 aa 20.5 %
Onchocerca volvulus Histamine H4 receptor   391 aa 406 aa 22.9 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Histamine H4 receptor   391 aa 363 aa 27.3 %
Echinococcus granulosus thyrotropin releasing hormone receptor Histamine H4 receptor   391 aa 355 aa 21.7 %
Schistosoma mansoni biogenic amine (5HT) receptor Histamine H4 receptor   391 aa 396 aa 25.8 %
Schistosoma japonicum ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, putative Histamine H4 receptor   391 aa 342 aa 24.9 %
Onchocerca volvulus 26S proteasome non-ATPase regulatory subunit 1 homolog Histamine H4 receptor   391 aa 331 aa 24.5 %
Loa Loa (eye worm) hypothetical protein Histamine H4 receptor   391 aa 377 aa 22.8 %
Loa Loa (eye worm) hypothetical protein Histamine H4 receptor   391 aa 376 aa 24.5 %
Brugia malayi Serotonin/octopamine receptor family protein 7 Histamine H4 receptor   391 aa 374 aa 25.9 %
Echinococcus multilocularis serotonin receptor Histamine H4 receptor   391 aa 406 aa 24.4 %
Schistosoma mansoni amine GPCR Histamine H4 receptor   391 aa 426 aa 23.9 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Histamine H4 receptor   391 aa 401 aa 26.2 %
Echinococcus multilocularis neuropeptides capa receptor Histamine H4 receptor   391 aa 417 aa 21.8 %
Onchocerca volvulus Histamine H4 receptor   391 aa 362 aa 25.4 %
Schistosoma japonicum ko:K04255 opsin 4 (melanopsin), putative Histamine H4 receptor   391 aa 396 aa 19.7 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Histamine H4 receptor   391 aa 391 aa 25.1 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Histamine H4 receptor   391 aa 355 aa 21.7 %
Echinococcus granulosus biogenic amine 5HT receptor Histamine H4 receptor   391 aa 405 aa 24.2 %
Brugia malayi sulfakinin receptor protein Histamine H4 receptor   391 aa 344 aa 19.5 %
Echinococcus granulosus g protein coupled receptor Histamine H4 receptor   391 aa 327 aa 24.2 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Histamine H4 receptor   391 aa 390 aa 24.4 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi MH1 domain containing protein 0.0062 0.0473 0.0473
Trichomonas vaginalis esterase, putative 0.0035 0.0174 1
Mycobacterium tuberculosis Probable lipase LipD 0.0035 0.0174 0.0683
Brugia malayi RNA, U transporter 1 0.0091 0.0806 0.0806
Brugia malayi MH1 domain containing protein 0.0062 0.0473 0.0473
Mycobacterium ulcerans hypothetical protein 0.0035 0.0174 1
Brugia malayi MH2 domain containing protein 0.0062 0.0473 0.0473
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0146 0.143 0.229
Schistosoma mansoni hypothetical protein 0.0086 0.0748 0.1198
Schistosoma mansoni hypothetical protein 0.0572 0.6247 1
Schistosoma mansoni hypothetical protein 0.0342 0.3641 0.5829
Onchocerca volvulus 0.0035 0.0174 0.0405
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0401 0.4309 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0174 0.0174
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0271 0.2846 0.2846
Trypanosoma brucei hypothetical protein, conserved 0.0035 0.0174 1
Onchocerca volvulus Mothers against decapentaplegic homolog 0.0028 0.0088 0.0205
Schistosoma mansoni smad 0.0028 0.0088 0.0141
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0086 0.0748 0.1198
Brugia malayi ImpB/MucB/SamB family protein 0.0021 0.0017 0.0017
Echinococcus multilocularis mothers against decapentaplegic 2 0.0028 0.0088 0.0141
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0035 0.0174 0.0683
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0024 0.0043 0.2486
Mycobacterium tuberculosis Probable hydrolase 0.0035 0.0174 0.0683
Schistosoma mansoni Smad4 0.0028 0.0088 0.0141
Echinococcus multilocularis importin subunit beta 1 0.0032 0.0139 0.0222
Loa Loa (eye worm) hypothetical protein 0.0035 0.0174 0.0174
Loa Loa (eye worm) MH2 domain-containing protein 0.0062 0.0473 0.0473
Trichomonas vaginalis ran, putative 0.0024 0.0043 0.166
Brugia malayi beta-lactamase family protein 0.0035 0.0174 0.0174
Schistosoma mansoni smad 0.0062 0.0473 0.0758
Echinococcus granulosus GTP binding nuclear protein Ran 0.0024 0.0043 0.0069
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0174 1
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0035 0.0174 0.0683
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0146 0.143 0.229
Trypanosoma brucei importin beta-1 subunit, putative 0.0032 0.0139 0.7745
Echinococcus multilocularis smad 0.0062 0.0473 0.0758
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.0174 0.0174
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0146 0.143 0.143
Brugia malayi MH2 domain containing protein 0.0028 0.0088 0.0088
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0174 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0174 0.0174
Echinococcus multilocularis GPCR, family 2 0.0086 0.0748 0.1198
Schistosoma mansoni ran 0.0024 0.0043 0.0069
Loa Loa (eye worm) hypothetical protein 0.0086 0.0748 0.0748
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0086 0.0748 0.1198
Loa Loa (eye worm) hypothetical protein 0.0401 0.4309 0.4309
Loa Loa (eye worm) TAR-binding protein 0.0275 0.2886 0.2886
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0086 0.0748 0.0748
Loa Loa (eye worm) transcription factor SMAD2 0.0904 1 1
Echinococcus multilocularis mothers against decapentaplegic 6 0.0028 0.0088 0.0141
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0174 1
Schistosoma mansoni hypothetical protein 0.0086 0.0748 0.1198
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0024 0.0043 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.0088 0.0088
Echinococcus granulosus TGF beta signal transducer SmadC 0.0062 0.0473 0.0758
Schistosoma mansoni hypothetical protein 0.0086 0.0748 0.1198
Schistosoma mansoni importin beta-1 0.0032 0.0139 0.0222
Echinococcus multilocularis dna polymerase kappa 0.0021 0.0017 0.0028
Mycobacterium ulcerans beta-lactamase 0.0035 0.0174 1
Brugia malayi ImpB/MucB/SamB family protein 0.0021 0.0017 0.0017
Loa Loa (eye worm) RNA binding protein 0.0275 0.2886 0.2886
Brugia malayi Importin beta-1 subunit 0.0032 0.0139 0.0139
Brugia malayi TAR-binding protein 0.0275 0.2886 0.2886
Leishmania major GTP-binding protein, putative 0.0024 0.0043 0.166
Mycobacterium ulcerans lipase LipD 0.0035 0.0174 1
Schistosoma mansoni smad1 5 8 and 0.0062 0.0473 0.0758
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0024 0.0043 0.166
Brugia malayi RNA recognition motif domain containing protein 0.0275 0.2886 0.2886
Echinococcus multilocularis tar DNA binding protein 0.0275 0.2886 0.462
Loa Loa (eye worm) latrophilin receptor protein 2 0.0086 0.0748 0.0748
Echinococcus granulosus mothers against decapentaplegic 6 0.0028 0.0088 0.0141
Echinococcus granulosus GPCR family 2 0.0086 0.0748 0.1198
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0174 1
Leishmania major hypothetical protein, conserved 0.0035 0.0174 1
Mycobacterium ulcerans esterase/lipase LipP 0.0035 0.0174 1
Schistosoma mansoni tar DNA-binding protein 0.0275 0.2886 0.462
Mycobacterium tuberculosis Probable esterase LipL 0.0035 0.0174 0.0683
Plasmodium falciparum importin beta, putative 0.0032 0.0139 1
Echinococcus granulosus snurportin 1 0.0342 0.3641 0.5829
Schistosoma mansoni Smad4 0.0028 0.0088 0.0141
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0062 0.0473 0.0758
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0146 0.143 0.229
Loa Loa (eye worm) Smad1 0.0062 0.0473 0.0473
Echinococcus granulosus dna polymerase kappa 0.0021 0.0017 0.0028
Brugia malayi N-terminal motif family protein 0.0401 0.4309 0.4309
Schistosoma mansoni smad1 5 8 and 0.0062 0.0473 0.0758
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0035 0.0174 1
Brugia malayi MH2 domain containing protein 0.0062 0.0473 0.0473
Schistosoma mansoni terminal deoxycytidyl transferase 0.0021 0.0017 0.0028
Loa Loa (eye worm) hypothetical protein 0.0035 0.0174 0.0174
Brugia malayi Calcitonin receptor-like protein seb-1 0.0271 0.2846 0.2846
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0021 0.0017 0.0028
Mycobacterium leprae Probable lipase LipE 0.0035 0.0174 0.5
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0024 0.0043 0.0043
Schistosoma mansoni hypothetical protein 0.0186 0.1875 0.3002
Brugia malayi beta-lactamase family protein 0.0035 0.0174 0.0174
Loa Loa (eye worm) MH2 domain-containing protein 0.0028 0.0088 0.0088
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0174 0.0279
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0024 0.0043 0.0043
Plasmodium vivax importin-beta 2, putative 0.0032 0.0139 0.7296
Trypanosoma brucei importin beta-1 subunit, putative 0.0032 0.0139 0.7745
Toxoplasma gondii HEAT repeat-containing protein 0.0032 0.0139 0.7968
Echinococcus granulosus Smad4 0.0062 0.0473 0.0758
Echinococcus multilocularis Smad4 0.0062 0.0473 0.0758
Schistosoma mansoni smad1 5 8 and 0.0062 0.0473 0.0758
Brugia malayi beta-lactamase 0.0035 0.0174 0.0174
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0174 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0146 0.143 0.229
Loa Loa (eye worm) hypothetical protein 0.0021 0.0017 0.0017
Loa Loa (eye worm) hypothetical protein 0.0034 0.0162 0.0162
Trypanosoma cruzi importin beta-1 subunit, putative 0.0026 0.007 0.3386
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0225 0.2316 1
Echinococcus granulosus tar DNA binding protein 0.0275 0.2886 0.462
Echinococcus granulosus dna polymerase eta 0.0021 0.0017 0.0028
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0086 0.0748 0.1198
Loa Loa (eye worm) hypothetical protein 0.0035 0.0174 0.0174
Mycobacterium tuberculosis Probable lipase LipE 0.0035 0.0174 0.0683
Loa Loa (eye worm) nuclear factor I 0.0034 0.0162 0.0162
Echinococcus granulosus importin subunit beta 1 0.0032 0.0139 0.0222
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.0174 0.0174
Toxoplasma gondii ABC1 family protein 0.0035 0.0174 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0904 1 1
Mycobacterium tuberculosis Conserved protein 0.0035 0.0174 0.0683
Schistosoma mansoni tar DNA-binding protein 0.0275 0.2886 0.462
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0146 0.143 0.229
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0275 0.2886 0.2886
Trichomonas vaginalis importin beta-1, putative 0.0026 0.007 0.3386
Schistosoma mansoni tar DNA-binding protein 0.0275 0.2886 0.462
Brugia malayi Smad1 0.0062 0.0473 0.0473
Leishmania major importin beta-1 subunit, putative 0.0026 0.007 0.3386
Mycobacterium tuberculosis Conserved protein 0.0035 0.0174 0.0683
Echinococcus multilocularis snurportin 1 0.0342 0.3641 0.5829
Loa Loa (eye worm) hypothetical protein 0.0271 0.2846 0.2846
Echinococcus granulosus mothers against decapentaplegic 2 0.0028 0.0088 0.0141
Brugia malayi RNA binding protein 0.0275 0.2886 0.2886
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0021 0.0017 0.0028
Loa Loa (eye worm) hypothetical protein 0.0032 0.0139 0.0139
Echinococcus granulosus geminin 0.0572 0.6247 1
Onchocerca volvulus 0.0035 0.0174 0.0405
Schistosoma mansoni Smad4 0.0062 0.0473 0.0758
Brugia malayi Latrophilin receptor protein 2 0.0086 0.0748 0.0748
Schistosoma mansoni hypothetical protein 0.0086 0.0748 0.1198
Onchocerca volvulus 0.0035 0.0174 0.0405
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.0174 0.0279
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.0174 0.0279
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0024 0.0043 0.0069
Brugia malayi mothers against decapentaplegic homolog 3 0.0028 0.0088 0.0088
Entamoeba histolytica hypothetical protein 0.0026 0.007 1
Loa Loa (eye worm) hypothetical protein 0.0186 0.1875 0.1875
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0174 0.0279
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0146 0.143 0.229
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0342 0.3641 0.3641
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0026 0.007 0.3386
Brugia malayi latrophilin 2 splice variant baaae 0.0186 0.1875 0.1875
Schistosoma mansoni tar DNA-binding protein 0.0275 0.2886 0.462
Schistosoma mansoni hypothetical protein 0.0572 0.6247 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0146 0.143 0.143
Mycobacterium leprae conserved hypothetical protein 0.0035 0.0174 0.5
Echinococcus multilocularis mothers against decapentaplegic 5 0.0062 0.0473 0.0758
Echinococcus granulosus smad 0.0062 0.0473 0.0758
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0174 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0174 1
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0174 1
Echinococcus granulosus mothers against decapentaplegic 5 0.0062 0.0473 0.0758
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0271 0.2846 0.2846
Loa Loa (eye worm) MH1 domain-containing protein 0.0028 0.0088 0.0088
Mycobacterium tuberculosis Conserved protein 0.0035 0.0174 0.0683
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0035 0.0174 0.0683
Brugia malayi MH1 domain containing protein 0.0034 0.0162 0.0162
Echinococcus multilocularis dna polymerase eta 0.0021 0.0017 0.0028
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0146 0.143 0.229
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0021 0.0017 0.0028
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0024 0.0043 0.166
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0024 0.0043 0.166
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0021 0.0017 0.0017
Schistosoma mansoni tar DNA-binding protein 0.0275 0.2886 0.462
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0086 0.0748 0.1198
Loa Loa (eye worm) beta-lactamase 0.0035 0.0174 0.0174
Loa Loa (eye worm) hypothetical protein 0.0035 0.0174 0.0174
Entamoeba histolytica Ran family GTPase 0.0024 0.0043 0.4903
Schistosoma mansoni DNA polymerase eta 0.0021 0.0017 0.0028
Loa Loa (eye worm) MH1 domain-containing protein 0.0062 0.0473 0.0473
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0026 0.007 0.3386
Schistosoma mansoni ran 0.0024 0.0043 0.0069
Echinococcus multilocularis geminin 0.0572 0.6247 1
Brugia malayi MH1 domain containing protein 0.0034 0.0162 0.0162
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0062 0.0473 0.0758

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 6.2 Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay ChEMBL. 18811133
Efficacy (functional) = 65 % Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay relative to histamine ChEMBL. 18811133
pKb (functional) = 6.9 Antagonist activity at human histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay ChEMBL. 18811133

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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