Detailed information for compound 1879804

Basic information

Technical information
  • TDR Targets ID: 1879804
  • Name: 3-(3-methylphenyl)sulfonyl-1-(pyridin-3-ylmet hylideneamino)pyrrolo[4,5-b]quinoxalin-2-amin e
  • MW: 442.493 | Formula: C23H18N6O2S
  • H donors: 1 H acceptors: 5 LogP: 3.45 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cccc(c1)S(=O)(=O)c1c2nc3ccccc3nc2n(c1N)/N=C/c1cccnc1
  • InChi: 1S/C23H18N6O2S/c1-15-6-4-8-17(12-15)32(30,31)21-20-23(28-19-10-3-2-9-18(19)27-20)29(22(21)24)26-14-16-7-5-11-25-13-16/h2-14H,24H2,1H3/b26-14+
  • InChiKey: BQBUSGQYLDUXNV-VULFUBBASA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-(3-methylphenyl)sulfonyl-1-(3-pyridylmethyleneamino)pyrrolo[4,5-b]quinoxalin-2-amine
  • 3-(3-methylphenyl)sulfonyl-1-(3-pyridylmethyleneamino)-2-pyrrolo[4,5-b]quinoxalinamine
  • [3-(3-methylphenyl)sulfonyl-1-(3-pyridylmethyleneamino)pyrrolo[4,5-b]quinoxalin-2-yl]amine
  • MLS000081264
  • STOCK4S-56198
  • SMR000044944

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens neuropeptide S receptor 1 Starlite/ChEMBL No references
Homo sapiens mitogen-activated protein kinase 1 Starlite/ChEMBL No references
Homo sapiens hydroxysteroid (17-beta) dehydrogenase 10 Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 Get druggable targets OG5_126781 All targets in OG5_126781
Cryptosporidium hominis scully CG7113-PA Get druggable targets OG5_129031 All targets in OG5_129031
Trypanosoma brucei gambiense protein kinase, putative,tyrosine protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase implicated in PKC1-controlled signalling pathway Get druggable targets OG5_126781 All targets in OG5_126781
Cryptosporidium hominis MAPK Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus mitogen activated protein kinase 3 Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum Mitogen-activated protein kinase 3, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Leishmania donovani mitogen-activated protein kinase 4 Get druggable targets OG5_126781 All targets in OG5_126781
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Candida albicans MAP kinase-like orf Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei gambiense mitogen-activated protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania major mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania donovani mitogen activated protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Candida albicans MAP kinase-like orf Get druggable targets OG5_126781 All targets in OG5_126781
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus multilocularis neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Leishmania mexicana mitogen-activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum ko:K04371 extracellular signal-regulated kinase 1/2, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania braziliensis mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Cryptosporidium parvum scully CG7113-PA, putative Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus granulosus neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Candida albicans Serine/threonine protein kinase of MAP kinase family Get druggable targets OG5_126781 All targets in OG5_126781
Giardia lamblia Kinase, CMGC MAPK Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania infantum mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase Get druggable targets OG5_129031 All targets in OG5_129031
Candida albicans Serine/threonine protein kinase of MAP kinase family Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen-activated protein kinase 11, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Trypanosoma congolense tyrosine protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen activated protein kinase 4, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen-activated protein kinase 11, putative Get druggable targets OG5_126781 All targets in OG5_126781
Cryptosporidium parvum MAPK, putative Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum ko:K00022 3-hydroxyacyl-CoA dehydrogenase [EC1.1.1.35], putative Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus multilocularis mitogen activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum Mitogen-activated protein kinase 3, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Brugia malayi MAP kinase sur-1 Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania mexicana mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Trypanosoma cruzi mitogen activated protein kinase 2, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania mexicana 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania braziliensis 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus multilocularis neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus multilocularis mitogen activated protein kinase 3 Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania donovani 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania infantum mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania braziliensis mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440,map kinase Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus granulosus mitogen activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei mitogen activated protein kinase 4, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania infantum 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Plasmodium falciparum 3-oxoacyl-[acyl-carrier-protein] reductase hydroxysteroid (17-beta) dehydrogenase 10 252 aa 251 aa 24.7 %
Trypanosoma brucei mitogen-activated protein kinase 5 mitogen-activated protein kinase 1 360 aa 361 aa 33.2 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0065 0.0014 0.0014
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.4089 0.4089
Leishmania major ribonucleoside-diphosphate reductase large chain, putative 0.2306 1 1
Chlamydia trachomatis transcriptional repressor NrdR 0.0314 0.1124 0.1065
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (beta chain) NrdF1 (ribonucleotide reductase small subunit) (R2F protein) 0.0076 0.0066 0.0037
Brugia malayi ribonucleotide reductase 2 0.0076 0.0066 0.0066
Mycobacterium ulcerans transcriptional regulator NrdR 0.0314 0.1124 0.1272
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain, putative 0.0076 0.0066 0.0066
Echinococcus granulosus microtubule associated protein 2 0.0833 0.3439 0.3439
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0069 0.0035 0.0035
Schistosoma mansoni hypothetical protein 0.0205 0.0638 0.0638
Toxoplasma gondii ribonucleoside-diphosphate reductase small subunit 0.0076 0.0066 0.0066
Trypanosoma brucei ribonucleoside-diphosphate reductase large chain 0.2306 1 1
Schistosoma mansoni hypothetical protein 0.0205 0.0638 0.0638
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0069 0.0035 0.0035
Wolbachia endosymbiont of Brugia malayi ribonucleotide-diphosphate reductase subunit alpha 0.1992 0.8602 1
Echinococcus multilocularis neuropeptide s receptor 0.0558 0.2214 0.2214
Echinococcus granulosus neuropeptide receptor A26 0.0558 0.2214 0.2214
Toxoplasma gondii ribonucleoside-diphosphate reductase large chain 0.2306 1 1
Echinococcus granulosus geminin 0.0205 0.0638 0.0638
Mycobacterium ulcerans ribonucleotide-diphosphate reductase subunit alpha 0.1992 0.8602 1
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0069 0.0035 0.0035
Giardia lamblia Kinase, CMGC MAPK 0.0062 0 0.5
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain 0.0076 0.0066 0.0066
Mycobacterium tuberculosis Probable transcriptional regulatory protein NrdR 0.0314 0.1124 0.1272
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (alpha chain) NrdE (ribonucleotide reductase small subunit) (R1F protein) 0.1992 0.8602 1
Trypanosoma cruzi ribonucleoside-diphosphate reductase small chain, putative 0.0076 0.0066 0.0066
Mycobacterium leprae RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE (ALPHA CHAIN) NRDE (RIBONUCLEOTIDE REDUCTASE SMALL SUBUNIT) (R1F PROTEIN) 0.1992 0.8602 1
Schistosoma mansoni ribonucleoside-diphosphate reductase alpha subunit 0.2306 1 1
Trichomonas vaginalis ribonucleoside-diphosphate reductase alpha chain, putative 0.1992 0.8602 1
Trypanosoma cruzi ribonucleoside-diphosphate reductase large chain, putative 0.2306 1 1
Treponema pallidum ribonucleotide-diphosphate reductase subunit alpha 0.2306 1 1
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0069 0.0035 0.0035
Plasmodium vivax ribonucleoside-diphosphate reductase large chain, putative 0.2306 1 1
Loa Loa (eye worm) ribonucleoside-diphosphate reductase large subunit 0.2306 1 1
Echinococcus multilocularis ribonucleoside diphosphate reductase subunit 0.0076 0.0066 0.0066
Echinococcus multilocularis neuropeptide receptor A26 0.0558 0.2214 0.2214
Loa Loa (eye worm) ribonucleotide reductase M2 B 0.0076 0.0066 0.0066
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.3439 0.3439
Mycobacterium tuberculosis Probable ribonucleoside-diphosphate reductase (large subunit) NrdZ (ribonucleotide reductase) 0.0716 0.2917 0.3365
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain 0.0076 0.0066 0.0066
Echinococcus granulosus ribonucleoside diphosphate reductase large 0.2306 1 1
Trypanosoma cruzi ribonucleoside-diphosphate reductase small chain, putative 0.0076 0.0066 0.0066
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0069 0.0035 0.0035
Echinococcus granulosus neuropeptide s receptor 0.0558 0.2214 0.2214
Echinococcus multilocularis geminin 0.0205 0.0638 0.0638
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain 0.0076 0.0066 0.0066
Plasmodium falciparum ribonucleoside-diphosphate reductase large subunit, putative 0.2306 1 1
Echinococcus granulosus ribonucleoside diphosphate reductase subunit 0.0076 0.0066 0.0066
Leishmania major ribonucleoside-diphosphate reductase small chain, putative 0.0076 0.0066 0.0066
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.3439 0.3439
Echinococcus multilocularis ribonucleoside diphosphate reductase large 0.2306 1 1
Schistosoma mansoni ribonucleoside-diphosphate reductase small chain 0.0076 0.0066 0.0066
Trypanosoma cruzi ribonucleoside-diphosphate reductase large chain, putative 0.0611 0.2449 0.2449
Leishmania major ribonucleoside-diphosphate reductase small chain, putative 0.0076 0.0066 0.0066
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (beta chain) NrdB (ribonucleotide reductase small chain) 0.0076 0.0066 0.0037
Chlamydia trachomatis ribonucleoside-diphosphate reductase subunit alpha 0.2306 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.1585 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 0.3981 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 1.2589 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.9811 um PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.6109 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 4.6109 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5962 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

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

No literature references available for this target.

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