Detailed information for compound 114726

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 387.434 | Formula: C22H21N5O2
  • H donors: 0 H acceptors: 4 LogP: 3.45 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cccc(n1)COc1nn2c(nnc2c2c1C1CCC2CC1)c1cocc1
  • InChi: 1S/C22H21N5O2/c1-13-3-2-4-17(23-13)12-29-22-19-15-7-5-14(6-8-15)18(19)21-25-24-20(27(21)26-22)16-9-10-28-11-16/h2-4,9-11,14-15H,5-8,12H2,1H3
  • InChiKey: BTESADIOSMFPBT-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
Homo sapiens gamma-aminobutyric acid (GABA) A receptor, beta 3 Starlite/ChEMBL References
Homo sapiens gamma-aminobutyric acid (GABA) A receptor, alpha 2 Starlite/ChEMBL References
Homo sapiens gamma-aminobutyric acid (GABA) A receptor, gamma 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131775 All targets in OG5_131775
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor Get druggable targets OG5_129441 All targets in OG5_129441
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129441 All targets in OG5_129441
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129441 All targets in OG5_129441

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein gamma-aminobutyric acid (GABA) A receptor, gamma 2 467 aa 449 aa 27.6 %
Brugia malayi excitatory GABA receptor EXP-1A gamma-aminobutyric acid (GABA) A receptor, beta 3 473 aa 441 aa 29.9 %
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein gamma-aminobutyric acid (GABA) A receptor, alpha 2 451 aa 393 aa 25.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma cruzi cysteine peptidase, putative 0.0804 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0544 0.5544 0.4431
Trypanosoma cruzi cysteine peptidase, putative 0.0804 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0544 0.5544 0.4431
Brugia malayi Papain family cysteine protease containing protein 0.0423 0.3464 0.3222
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0804 1 1
Giardia lamblia Cathepsin B precursor 0.0337 0.1998 0.5
Brugia malayi cathepsin L-like precursor 0.0544 0.5544 0.5379
Loa Loa (eye worm) hypothetical protein 0.0416 0.3345 0.3345
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0804 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0423 0.3464 0.1833
Onchocerca volvulus 0.0804 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0804 1 1
Entamoeba histolytica cysteine proteinase, putative 0.0804 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0804 1 1
Toxoplasma gondii cathepsin CPL 0.0804 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0804 1 1
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0337 0.1998 0.1416
Onchocerca volvulus 0.0804 1 1
Onchocerca volvulus 0.0804 1 1
Brugia malayi Cathepsin L-like precursor 0.0804 1 1
Brugia malayi cathepsin B-like cysteine proteinase 0.0726 0.8674 0.8625
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0804 1 1
Plasmodium vivax vivapain-2 0.0804 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0804 1 1
Echinococcus multilocularis cathepsin b 0.0726 0.8674 0.7971
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0804 1 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0804 1 1
Loa Loa (eye worm) cysteine protease 0.0804 1 1
Loa Loa (eye worm) hypothetical protein 0.0544 0.5544 0.5544
Plasmodium falciparum cysteine proteinase falcipain 3 0.0804 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0804 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0423 0.3464 0.1833
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0804 1 1
Echinococcus granulosus cathepsin l1 0.0544 0.5544 0.3182
Entamoeba histolytica cysteine proteinase, putative 0.0804 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.0804 1 1
Brugia malayi Cathepsin L-like precursor 0.0804 1 1
Plasmodium vivax vivapain-1 0.0423 0.3464 0.2989
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0804 1 1
Echinococcus granulosus cathepsin b 0.0726 0.8674 0.7971
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0337 0.1998 0.1416
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0804 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0804 1 1
Echinococcus granulosus cathepsin b 0.0726 0.8674 0.7971
Trypanosoma cruzi cysteine peptidase, putative 0.0804 1 1
Brugia malayi Cathepsin L-like precursor 0.0804 1 1
Loa Loa (eye worm) hypothetical protein 0.026 0.0678 0.0678
Entamoeba histolytica cysteine protease, putative 0.0804 1 1
Onchocerca volvulus 0.0804 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0423 0.3464 0.1833
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0804 1 1
Plasmodium vivax unspecified product 0.0423 0.3464 0.2989
Trypanosoma cruzi cysteine peptidase, putative 0.0804 1 1
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0726 0.8674 0.8578
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0804 1 1
Loa Loa (eye worm) hypothetical protein 0.0241 0.0357 0.0357
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0804 1 1
Leishmania major cysteine peptidase A (CPA) 0.0804 1 1
Entamoeba histolytica cysteine proteinase, putative 0.0544 0.5544 0.3182
Loa Loa (eye worm) ctsf protein 0.0804 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.0804 1 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0804 1 1
Giardia lamblia Cathepsin B precursor 0.0337 0.1998 0.5
Leishmania major cathepsin L-like protease 0.0804 1 1
Brugia malayi Cathepsin L-like precursor 0.0544 0.5544 0.5379
Loa Loa (eye worm) hypothetical protein 0.026 0.0678 0.0678
Brugia malayi Cathepsin L-like cysteine proteinase 0.0544 0.5544 0.5379
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0804 1 1
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0804 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0804 1 1
Leishmania major cathepsin L-like protease 0.0804 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0804 1 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0726 0.8674 0.8578
Leishmania major cathepsin L-like protease 0.0804 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0804 1 1
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0726 0.8674 0.8578
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0804 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0423 0.3464 0.2989
Leishmania major cathepsin L-like protease 0.0804 1 1
Echinococcus multilocularis cathepsin b 0.0726 0.8674 0.7971
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0804 1 1
Onchocerca volvulus Cathepsin L homolog 0.0804 1 1
Loa Loa (eye worm) hypothetical protein 0.0804 1 1
Onchocerca volvulus 0.0804 1 1
Trypanosoma cruzi cruzipain precursor, putative 0.0804 1 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0423 0.3464 0.2989
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0804 1 1
Echinococcus multilocularis cysteine protease 0.0804 1 1
Brugia malayi Papain family cysteine protease containing protein 0.0423 0.3464 0.3222
Plasmodium vivax vivapain-3 0.0423 0.3464 0.2989
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0804 1 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0726 0.8674 0.8578
Leishmania major cathepsin L-like protease 0.0804 1 1
Brugia malayi Cathepsin L-like precursor 0.0804 1 1
Echinococcus multilocularis cysteine protease 0.0804 1 1
Loa Loa (eye worm) hypothetical protein 0.0544 0.5544 0.5544
Leishmania major cathepsin L-like protease 0.0804 1 1
Loa Loa (eye worm) fibroinase 0.0804 1 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0804 1 1
Brugia malayi Papain family cysteine protease containing protein 0.0804 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0804 1 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0423 0.3464 0.2989
Trypanosoma cruzi cysteine proteinase, putative 0.0423 0.3464 0.2989
Leishmania major cathepsin L-like protease 0.0804 1 1
Onchocerca volvulus 0.0804 1 1
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0544 0.5544 0.522
Trypanosoma cruzi cysteine protease, putative 0.0423 0.3464 0.2989
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0804 1 1
Echinococcus granulosus cathepsin l1 0.0804 1 1
Loa Loa (eye worm) hypothetical protein 0.0726 0.8674 0.8674
Loa Loa (eye worm) cathepsin B 0.0337 0.1998 0.1998
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0804 1 1
Giardia lamblia Cathepsin B precursor 0.0337 0.1998 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0804 1 1
Echinococcus granulosus cathepsin L cysteine proteinase 0.0804 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.0544 0.5544 0.522
Brugia malayi cathepsin F-like cysteine proteinase 0.026 0.0678 0.0333
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0804 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0804 1 1
Brugia malayi cathepsin L-like cysteine proteinase, identical 0.026 0.0678 0.0333
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0726 0.8674 0.8578
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0423 0.3464 0.2989
Onchocerca volvulus Cathepsin L homolog 0.0804 1 1
Loa Loa (eye worm) hypothetical protein 0.0544 0.5544 0.5544
Trypanosoma cruzi cysteine proteinase, putative 0.0423 0.3464 0.2989
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0804 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0804 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0804 1 1
Leishmania major cathepsin L-like protease 0.0804 1 1
Plasmodium vivax vivapain-2 0.0804 1 1
Loa Loa (eye worm) hypothetical protein 0.026 0.0678 0.0678
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0804 1 1
Brugia malayi Cathepsin L-like precursor 0.0804 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0804 1 1
Onchocerca volvulus Cathepsin F homolog 0.0804 1 1
Brugia malayi Cathepsin L-like precursor 0.0544 0.5544 0.5379
Onchocerca volvulus 0.0804 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0804 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0804 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0423 0.3464 0.1833
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0804 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0804 1 1
Trypanosoma cruzi cysteine peptidase (N-terminal), putative 0.0423 0.3464 0.2989
Echinococcus granulosus cathepsin l cysteine peptidase 0.0804 1 1
Loa Loa (eye worm) papain family cysteine protease containing protein 0.026 0.0678 0.0678
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0804 1 1
Brugia malayi Cathepsin L-like precursor 0.026 0.0678 0.0333

Activities

Activity type Activity value Assay description Source Reference
Efficacy (binding) = -24 % Percentage modulation of submaximal (EC20) response to GABA in Xenopus oocytes expressing human GABA-A alpha5-beta3-gamma2 subunits ChEMBL. 15084116
Efficacy (functional) = -24 % Percent change in electrophysiological response in Xenopus oocytes expressing Alpha5-beta3-gamma2 GABA-A receptor ChEMBL. 15214791
Efficacy (binding) = -24 % Percentage modulation of submaximal (EC20) response to GABA in Xenopus oocytes expressing human GABA-A alpha5-beta3-gamma2 subunits ChEMBL. 15084116
Efficacy (functional) = -24 % Percent change in electrophysiological response in Xenopus oocytes expressing Alpha5-beta3-gamma2 GABA-A receptor ChEMBL. 15214791
Efficacy (binding) = -6 % Percentage modulation of submaximal (EC20) response to GABA in Xenopus oocytes expressing human GABA-A alpha2-beta3-gamma2 subunits ChEMBL. 15084116
Efficacy (binding) = -6 % Percentage modulation of submaximal (EC20) response to GABA in Xenopus oocytes expressing human GABA-A alpha2-beta3-gamma2 subunits ChEMBL. 15084116
Efficacy (functional) = -5 % Percent change in electrophysiological response in Xenopus oocytes expressing Alpha2-beta3-gamma2 GABA-A receptor ChEMBL. 15214791
Efficacy (functional) = -5 % Percent change in electrophysiological response in Xenopus oocytes expressing Alpha2-beta3-gamma2 GABA-A receptor ChEMBL. 15214791
Efficacy (binding) = -4 % Percentage modulation of submaximal (EC20) response to GABA in Xenopus oocytes expressing human GABA-A alpha3-beta3-gamma2 subunits ChEMBL. 15084116
Efficacy (functional) = -4 % Percent change in electrophysiological response in Xenopus oocytes expressing Alpha3-beta3-gamma2 GABA-A receptor ChEMBL. 15214791
Efficacy (binding) = -4 % Percentage modulation of submaximal (EC20) response to GABA in Xenopus oocytes expressing human GABA-A alpha3-beta3-gamma2 subunits ChEMBL. 15084116
Efficacy (functional) = -4 % Percent change in electrophysiological response in Xenopus oocytes expressing Alpha3-beta3-gamma2 GABA-A receptor ChEMBL. 15214791
Efficacy (binding) = 27 % Percentage modulation of submaximal (EC20) response to GABA in Xenopus oocytes expressing human GABA-A alpha1-beta3-gamma2 subunits ChEMBL. 15084116
Efficacy (functional) = 27 % Percent change in electrophysiological response in Xenopus oocytes expressing Alpha1-beta3-gamma2 GABA-A receptor ChEMBL. 15214791
Efficacy (binding) = 27 % Percentage modulation of submaximal (EC20) response to GABA in Xenopus oocytes expressing human GABA-A alpha1-beta3-gamma2 subunits ChEMBL. 15084116
Efficacy (functional) = 27 % Percent change in electrophysiological response in Xenopus oocytes expressing Alpha1-beta3-gamma2 GABA-A receptor ChEMBL. 15214791
Ki (binding) = 3.1 nM Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha5-beta3-gamma2 receptor subunits expressed in Xenopus oocytes ChEMBL. 15084116
Ki (binding) = 3.1 nM Binding affinity towards human alpha5-beta3-gamma2 GABA-A receptor using [3H]-Ro-15-1788 expressed in L(tk-) cells ChEMBL. 15214791
Ki (binding) = 3.1 nM Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha5-beta3-gamma2 receptor subunits expressed in Xenopus oocytes ChEMBL. 15084116
Ki (binding) = 3.1 nM Binding affinity towards human alpha5-beta3-gamma2 GABA-A receptor using [3H]-Ro-15-1788 expressed in L(tk-) cells ChEMBL. 15214791
Ki (binding) = 40 nM Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha3-beta3-gamma2 receptor subunits expressed in Xenopus oocytes ChEMBL. 15084116
Ki (binding) = 40 nM Binding affinity towards human gamma-aminobutyric-acid A receptor alpha3-beta3-gamma2 using [3H]-Ro-15-1788 expressed in L(tk-) cells ChEMBL. 15214791
Ki (binding) = 40 nM Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha3-beta3-gamma2 receptor subunits expressed in Xenopus oocytes ChEMBL. 15084116
Ki (binding) = 40 nM Binding affinity towards human gamma-aminobutyric-acid A receptor alpha3-beta3-gamma2 using [3H]-Ro-15-1788 expressed in L(tk-) cells ChEMBL. 15214791
Ki (binding) = 63 nM Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha2-beta3-gamma2 receptor subunits expressed in Xenopus oocytes ChEMBL. 15084116
Ki (binding) = 63 nM Binding affinity towards human gamma-aminobutyric-acid A receptor alpha2-beta3-gamma2 using [3H]-Ro-15-1788 expressed in L(tk-) cells ChEMBL. 15214791
Ki (binding) = 63 nM Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha2-beta3-gamma2 receptor subunits expressed in Xenopus oocytes ChEMBL. 15084116
Ki (binding) = 63 nM Binding affinity towards human gamma-aminobutyric-acid A receptor alpha2-beta3-gamma2 using [3H]-Ro-15-1788 expressed in L(tk-) cells ChEMBL. 15214791
Ki (binding) = 250 nM Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha1-beta3-gamma2 receptor subunits expressed in Xenopus oocytes ChEMBL. 15084116
Ki (binding) = 250 nM Binding affinity towards human alpha1-beta3-gamma2 GABA-A receptor using [3H]-Ro-15-1788 expressed in L(tk-) cells ChEMBL. 15214791
Ki (binding) = 250 nM Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha1-beta3-gamma2 receptor subunits expressed in Xenopus oocytes ChEMBL. 15084116
Ki (binding) = 250 nM Binding affinity towards human alpha1-beta3-gamma2 GABA-A receptor using [3H]-Ro-15-1788 expressed in L(tk-) cells ChEMBL. 15214791

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

2 literature references were collected for this gene.

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