Detailed information for compound 949463

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 280.324 | Formula: C16H16N4O
  • H donors: 1 H acceptors: 3 LogP: 2.78 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1noc(n1)Cc1cccc2c1CC[C@H]2c1ncc[nH]1
  • InChi: 1S/C16H16N4O/c1-10-19-15(21-20-10)9-11-3-2-4-13-12(11)5-6-14(13)16-17-7-8-18-16/h2-4,7-8,14H,5-6,9H2,1H3,(H,17,18)/t14-/m1/s1
  • InChiKey: SMVZMECQHCYTNA-CQSZACIVSA-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 adrenoceptor alpha 1A 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
Schistosoma mansoni hypothetical protein 0.006 0.0286 0.0833
Echinococcus multilocularis mothers against decapentaplegic 5 0.01 0.0566 0.1006
Loa Loa (eye worm) MH1 domain-containing protein 0.01 0.0566 0.0566
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0081 0.0432 0.1261
Trypanosoma cruzi PAB1-binding protein , putative 0.0133 0.0789 1
Loa Loa (eye worm) MH2 domain-containing protein 0.01 0.0566 0.0566
Brugia malayi isocitrate dehydrogenase 0.0033 0.01 0.01
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0319 0.2067 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.0067 0.0067
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0033 0.01 0.0291
Mycobacterium tuberculosis Probable glutamate-1-semialdehyde 2,1-aminomutase HemL (GSA) (glutamate-1-semialdehyde aminotransferase) (GSA-at) 0.0045 0.0188 0.0446
Onchocerca volvulus Huntingtin homolog 0.0127 0.0745 0.786
Echinococcus multilocularis 26S proteasome regulatory subunit N11 0.0022 0.0025 0.0044
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0319 0.2067 1
Schistosoma mansoni tar DNA-binding protein 0.0517 0.3429 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0133 0.0789 0.5147
Brugia malayi latrophilin 2 splice variant baaae 0.0175 0.1078 0.1078
Mycobacterium tuberculosis Probable acetylornithine aminotransferase ArgD 0.0045 0.0188 0.0446
Plasmodium vivax 26S proteasome regulatory subunit RPN11, putative 0.0022 0.0025 0.0161
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0033 0.01 0.0651
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0241 0.1534 1
Brugia malayi hypothetical protein 0.0086 0.0466 0.0466
Brugia malayi hypothetical protein 0.0127 0.0745 0.0745
Schistosoma mansoni hypothetical protein 0.0081 0.0432 0.1261
Loa Loa (eye worm) nuclear factor I 0.0056 0.0258 0.0258
Echinococcus multilocularis geminin 0.0175 0.1078 0.1916
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.006 0.0286 0.0508
Schistosoma mansoni tar DNA-binding protein 0.0517 0.3429 1
Echinococcus granulosus Smad4 0.01 0.0566 0.1651
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0158 0.0963 0.4386
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.006 0.0286 0.0833
Schistosoma mansoni lamin 0.0028 0.0067 0.0197
Loa Loa (eye worm) TAR-binding protein 0.0517 0.3429 0.3429
Brugia malayi intermediate filament protein 0.0028 0.0067 0.0067
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0083 0.0447 0.2916
Brugia malayi Probable ClpP-like protease 0.0241 0.1534 0.1534
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0033 0.01 0.0651
Echinococcus granulosus intermediate filament protein 0.0028 0.0067 0.0197
Loa Loa (eye worm) hypothetical protein 0.0241 0.1534 0.1534
Trypanosoma cruzi PAB1-binding protein , putative 0.0133 0.0789 1
Mycobacterium tuberculosis Probable ornithine aminotransferase (N-terminus part) RocD1 (ornithine--oxo-acid aminotransferase) 0.0045 0.0188 0.0446
Onchocerca volvulus 0.0028 0.0067 0.0711
Echinococcus multilocularis Smad4 0.01 0.0566 0.1006
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0033 0.01 0.1265
Loa Loa (eye worm) hypothetical protein 0.0027 0.0064 0.0064
Brugia malayi MH2 domain containing protein 0.01 0.0566 0.0566
Loa Loa (eye worm) hypothetical protein 0.0056 0.0258 0.0258
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0838 0.5627 1
Loa Loa (eye worm) hypothetical protein 0.0156 0.0948 0.0948
Loa Loa (eye worm) MH1 domain-containing protein 0.0045 0.0184 0.0184
Echinococcus multilocularis ornithine aminotransferase 0.0045 0.0188 0.0333
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.0067 0.0067
Loa Loa (eye worm) transcription factor SMAD2 0.1475 1 1
Brugia malayi MH1 domain containing protein 0.0056 0.0258 0.0258
Toxoplasma gondii hypothetical protein 0.0083 0.0447 0.2916
Mycobacterium tuberculosis Probable aminotransferase 0.0319 0.2067 1
Echinococcus granulosus GPCR family 2 0.0081 0.0432 0.1261
Leishmania major hypothetical protein, conserved 0.0133 0.0789 1
Plasmodium vivax ornithine aminotransferase, putative 0.0045 0.0188 0.1223
Brugia malayi mothers against decapentaplegic homolog 3 0.0045 0.0184 0.0184
Toxoplasma gondii isocitrate dehydrogenase 0.0033 0.01 0.0651
Plasmodium vivax ataxin-2 like protein, putative 0.0133 0.0789 0.5147
Brugia malayi MH2 domain containing protein 0.01 0.0566 0.0566
Brugia malayi MH2 domain containing protein 0.0045 0.0184 0.0184
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0517 0.3429 0.3429
Loa Loa (eye worm) RNA binding protein 0.0517 0.3429 0.3429
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0241 0.1534 1
Schistosoma mansoni smad1 5 8 and 0.01 0.0566 0.1651
Loa Loa (eye worm) hypothetical protein 0.0256 0.1634 0.1634
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0241 0.1534 0.7163
Schistosoma mansoni tar DNA-binding protein 0.0517 0.3429 1
Schistosoma mansoni hypothetical protein 0.0081 0.0432 0.1261
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0241 0.1534 1
Echinococcus multilocularis isocitrate dehydrogenase 0.0033 0.01 0.0177
Brugia malayi Hypothetical 35.8 kDa protein F37A4.5 in chromosome III 0.0022 0.0025 0.0025
Schistosoma mansoni lamin 0.0028 0.0067 0.0197
Brugia malayi hypothetical protein 0.0156 0.0948 0.0948
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0033 0.01 0.1265
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0033 0.01 0.0177
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0083 0.0447 0.2916
Echinococcus multilocularis lamin 0.0028 0.0067 0.012
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0081 0.0432 0.0768
Echinococcus granulosus mothers against decapentaplegic 6 0.0045 0.0184 0.0538
Mycobacterium ulcerans hypothetical protein 0.0319 0.2067 1
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0045 0.0188 0.0188
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0319 0.2067 0.5
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.0067 0.0067
Brugia malayi Smad1 0.01 0.0566 0.0566
Schistosoma mansoni Smad4 0.0045 0.0184 0.0538
Loa Loa (eye worm) MH2 domain-containing protein 0.1475 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0133 0.0789 0.5147
Brugia malayi MH1 domain containing protein 0.01 0.0566 0.0566
Schistosoma mansoni hypothetical protein 0.0081 0.0432 0.1261
Echinococcus granulosus TGF beta signal transducer SmadC 0.01 0.0566 0.1651
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0241 0.1534 1
Echinococcus multilocularis musashi 0.0028 0.0067 0.012
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0256 0.1634 0.1634
Plasmodium falciparum ornithine aminotransferase 0.0045 0.0188 0.1223
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0241 0.1534 1
Onchocerca volvulus Huntingtin homolog 0.0127 0.0745 0.786
Toxoplasma gondii proteasome regulatory subunit 0.0022 0.0025 0.0161
Entamoeba histolytica 26S proteasome non-ATPase regulatory subunit 14, putative 0.0022 0.0025 0.5
Echinococcus multilocularis tar DNA binding protein 0.0517 0.3429 0.6093
Loa Loa (eye worm) 26S proteasome regulatory subunit rpn11 0.0022 0.0025 0.0025
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0033 0.01 0.0291
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0033 0.01 0.0177
Brugia malayi 26S proteasome regulatory subunit rpn11 0.0022 0.0025 0.0025
Schistosoma mansoni tar DNA-binding protein 0.0517 0.3429 1
Echinococcus multilocularis TGF beta signal transducer SmadC 0.01 0.0566 0.1006
Schistosoma mansoni TGF-beta signal transducer Smad2 0.01 0.0566 0.1651
Loa Loa (eye worm) isocitrate dehydrogenase 0.0033 0.01 0.01
Loa Loa (eye worm) hypothetical protein 0.0127 0.0745 0.0745
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0033 0.01 0.0177
Schistosoma mansoni hypothetical protein 0.0175 0.1078 0.3144
Loa Loa (eye worm) hypothetical protein 0.0175 0.1078 0.1078
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0045 0.0188 0.0547
Onchocerca volvulus 0.0156 0.0948 1
Loa Loa (eye worm) hypothetical protein 0.0133 0.0789 0.0789
Mycobacterium tuberculosis Probable L-lysine-epsilon aminotransferase Lat (L-lysine aminotransferase) (lysine 6-aminotransferase) 0.0045 0.0188 0.0446
Schistosoma mansoni hypothetical protein 0.0081 0.0432 0.1261
Echinococcus granulosus lamin dm0 0.0028 0.0067 0.0197
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0241 0.1534 0.7163
Brugia malayi RNA recognition motif domain containing protein 0.0517 0.3429 0.3429
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0033 0.01 0.0177
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0158 0.0963 0.4124
Schistosoma mansoni intermediate filament proteins 0.0028 0.0067 0.0197
Mycobacterium leprae ATP-dependent Clp protease proteolytic subunit 1 0.0083 0.0447 0.1381
Brugia malayi hypothetical protein 0.0133 0.0789 0.0789
Brugia malayi Latrophilin receptor protein 2 0.0081 0.0432 0.0432
Echinococcus granulosus 26S proteasome regulatory subunit N11 0.0022 0.0025 0.0072
Brugia malayi Calcitonin receptor-like protein seb-1 0.0256 0.1634 0.1634
Schistosoma mansoni smad1 5 8 and 0.01 0.0566 0.1651
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0081 0.0432 0.0768
Schistosoma mansoni smad 0.0045 0.0184 0.0538
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0241 0.1534 0.4473
Loa Loa (eye worm) Smad1 0.01 0.0566 0.0566
Trypanosoma brucei PAB1-binding protein , putative 0.0133 0.0789 1
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0033 0.01 0.1265
Schistosoma mansoni hypothetical protein 0.0175 0.1078 0.3144
Echinococcus granulosus mothers against decapentaplegic 5 0.01 0.0566 0.1651
Onchocerca volvulus Mothers against decapentaplegic homolog 0.0045 0.0184 0.1946
Schistosoma mansoni peptidase Clp (S14 family) 0.0241 0.1534 0.4473
Echinococcus multilocularis Aminotransferase class III 0.0045 0.0188 0.0333
Brugia malayi TAR-binding protein 0.0517 0.3429 0.3429
Echinococcus granulosus Aminotransferase class III 0.0045 0.0188 0.0547
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0081 0.0432 0.0432
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0158 0.0963 0.4386
Echinococcus granulosus mothers against decapentaplegic 2 0.0045 0.0184 0.0538
Brugia malayi Isocitrate dehydrogenase 0.0033 0.01 0.01
Schistosoma mansoni Smad4 0.01 0.0566 0.1651
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0045 0.0188 0.1223
Schistosoma mansoni tar DNA-binding protein 0.0517 0.3429 1
Schistosoma mansoni smad1 5 8 and 0.01 0.0566 0.1651
Plasmodium falciparum 26S proteasome regulatory subunit RPN11, putative 0.0022 0.0025 0.0161
Echinococcus multilocularis ornithine aminotransferase 0.0045 0.0188 0.0333
Echinococcus granulosus lamin 0.0028 0.0067 0.0197
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0241 0.1534 0.7163
Echinococcus granulosus geminin 0.0175 0.1078 0.3144
Echinococcus multilocularis mothers against decapentaplegic 6 0.0045 0.0184 0.0328
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0081 0.0432 0.1261
Schistosoma mansoni smad 0.01 0.0566 0.1651
Schistosoma mansoni Smad4 0.0045 0.0184 0.0538
Echinococcus multilocularis GPCR, family 2 0.0081 0.0432 0.0768
Schistosoma mansoni hypothetical protein 0.0175 0.1078 0.3143
Echinococcus granulosus tar DNA binding protein 0.0517 0.3429 1
Brugia malayi MH1 domain containing protein 0.0056 0.0258 0.0258
Toxoplasma gondii isocitrate dehydrogenase 0.0033 0.01 0.0651
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0241 0.1534 0.2726
Loa Loa (eye worm) hypothetical protein 0.0045 0.0184 0.0184
Loa Loa (eye worm) intermediate filament protein 0.0028 0.0067 0.0067
Echinococcus granulosus ornithine aminotransferase 0.0045 0.0188 0.0547
Echinococcus granulosus smad 0.01 0.0566 0.1651
Echinococcus multilocularis peptidase Clp (S14 family) 0.0158 0.0963 0.1711
Echinococcus multilocularis lamin dm0 0.0028 0.0067 0.012
Echinococcus multilocularis smad 0.01 0.0566 0.1006
Loa Loa (eye worm) hypothetical protein 0.0081 0.0432 0.0432
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0319 0.2067 1
Toxoplasma gondii LsmAD domain-containing protein 0.0133 0.0789 0.5147
Loa Loa (eye worm) latrophilin receptor protein 2 0.0081 0.0432 0.0432
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0256 0.1634 0.1634
Echinococcus granulosus peptidase Clp S14 family 0.0158 0.0963 0.2808
Echinococcus multilocularis mothers against decapentaplegic 2 0.0045 0.0184 0.0328
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0241 0.1534 1
Brugia malayi RNA binding protein 0.0517 0.3429 0.3429
Brugia malayi MH1 domain containing protein 0.01 0.0566 0.0566
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0241 0.1534 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0045 0.0184 0.0184
Onchocerca volvulus 0.0028 0.0067 0.0711
Loa Loa (eye worm) hypothetical protein 0.0127 0.0745 0.0745
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0241 0.1534 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 111 nM Agonist activity at human cloned adrenergic alpha1A receptor expressed in CHO cells by calcium mobilization-based fluorescence assay ChEMBL. 18980842
Emax (functional) = 44 % Agonist activity at human cloned adrenergic alpha1A receptor expressed in CHO cells by calcium mobilization-based fluorescence assay relative to phenylephrine ChEMBL. 18980842

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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