Detailed information for compound 1992256

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 450.513 | Formula: C22H22N6O3S
  • H donors: 3 H acceptors: 6 LogP: 1.72 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NC(c1ccccc1)CS(=O)(=O)C)Nc1ncc2c(c1)[nH]nc2c1ccnc(c1)C
  • InChi: 1S/C22H22N6O3S/c1-14-10-16(8-9-23-14)21-17-12-24-20(11-18(17)27-28-21)26-22(29)25-19(13-32(2,30)31)15-6-4-3-5-7-15/h3-12,19H,13H2,1-2H3,(H,27,28)(H2,24,25,26,29)
  • InChiKey: XZSWNBPYWXSZKL-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 mitogen-activated protein kinase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Cryptosporidium hominis MAPK 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 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
Schistosoma mansoni serine/threonine protein kinase 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 japonicum ko:K04371 extracellular signal-regulated kinase 1/2, putative Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans Serine/threonine protein kinase of MAP kinase family 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
Echinococcus granulosus mitogen activated protein kinase 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
Candida albicans MAP kinase-like orf 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
Leishmania braziliensis mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440,map kinase Get druggable targets OG5_126781 All targets in OG5_126781
Cryptosporidium parvum MAPK, 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
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
Schistosoma japonicum Mitogen-activated protein kinase 3, 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
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 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
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis mitogen activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase-like orf 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
Trypanosoma brucei gambiense protein kinase, putative,tyrosine protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen activated protein kinase 2, 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
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 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
Trypanosoma brucei mitogen activated protein kinase 4, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania donovani mitogen-activated protein kinase 4 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
Leishmania mexicana mitogen-activated 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
Leishmania infantum mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans Serine/threonine protein kinase of MAP kinase family 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
Trypanosoma brucei gambiense mitogen-activated protein kinase, putative 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
Trypanosoma congolense tyrosine protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei mitogen-activated protein kinase 5 mitogen-activated protein kinase 1 360 aa 361 aa 33.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans Type I modular polyketide synthase 0.0026 0.1056 0.581
Onchocerca volvulus 0.0045 0.2197 0.9285
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.3153 0.5
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0062 0.3153 0.5
Mycobacterium tuberculosis Probable thioesterase TesA 0.0022 0.08 0.4398
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0011 0.0139 0.0765
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0021 0.0776 0.4267
Mycobacterium ulcerans Type I modular polyketide synthase 0.0026 0.1056 0.581
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0062 0.3153 0.5
Echinococcus multilocularis geminin 0.0177 1 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0379 0.0528
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0015 0.0392 0.2155
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0062 0.3153 0.5
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0028 0.1152 0.6337
Loa Loa (eye worm) fatty acid synthase 0.0026 0.1036 0.2771
Giardia lamblia Kinase, CMGC MAPK 0.0062 0.3153 0.5
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0062 0.3153 0.5
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0028 0.1152 0.6337
Mycobacterium ulcerans polyketide synthase Pks13 0.0039 0.1818 1
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0039 0.1818 1
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0019 0.0623 0.3424
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0021 0.0755 0.4155
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0024 0.0955 0.5254
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0026 0.1056 0.581
Mycobacterium ulcerans polyketide synthase 0.0028 0.1152 0.6337
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0017 0.0535 0.2941
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0026 0.1056 0.581
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.3153 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.3153 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0028 0.1152 0.6337
Mycobacterium ulcerans thioesterase TesA 0.0022 0.08 0.4398
Mycobacterium leprae Polyketide synthase Pks13 0.0039 0.1818 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.2104 0.6416
Trypanosoma brucei protein kinase, putative 0.0062 0.3153 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0028 0.1152 0.6337
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0062 0.3153 1
Onchocerca volvulus Fatty acid synthase homolog 0.0047 0.2293 1
Schistosoma mansoni hypothetical protein 0.0177 1 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0021 0.0755 0.4155
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.3153 0.5
Mycobacterium ulcerans thioesterase 0.0022 0.08 0.4398
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0025 0.1009 0.5551
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0026 0.1056 0.046
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0062 0.3153 0.5
Mycobacterium ulcerans Type I modular polyketide synthase 0.0026 0.1056 0.581
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0026 0.1056 0.581
Toxoplasma gondii type I fatty acid synthase, putative 0.0028 0.1152 0.3
Schistosoma mansoni hypothetical protein 0.0177 1 1
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0022 0.08 0.4398
Mycobacterium leprae Probable polyketide synthase Pks1 0.0028 0.1152 0.6337
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0024 0.0955 0.2495
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0062 0.3153 1
Mycobacterium ulcerans polyketide synthase 0.0026 0.1056 0.581
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0028 0.1152 0.6337
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0049 0.2435 0.6735
Toxoplasma gondii type I fatty acid synthase, putative 0.0019 0.0613 0.1112
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0028 0.1152 0.6337
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0062 0.3153 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0025 0.1009 0.5551
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0021 0.0755 0.4155
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0017 0.0515 0.0772
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0026 0.1056 0.581
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0009 0.0046 0.0251
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0017 0.0535 0.2941
Mycobacterium ulcerans polyketide synthase Pks9 0.0017 0.0535 0.2941
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0039 0.1818 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0026 0.1056 0.581
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0028 0.1152 0.6337
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0026 0.1056 0.581
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0062 0.3153 0.5
Brugia malayi MAP kinase sur-1 0.0062 0.3153 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.3132 nM BindingDB_Patents: IMAP-FP Assay. Activated ERK2 activity was determined in an IMAP-FP assay (Molecular Devices). Using this assay format, the potency (IC50) of each compound was determined from a 10 point (1:3 serial dilution, 3 uM starting compound concentration) titration curve using the following outlined procedure. To each well of a black Corning 384-well plate (Corning Catalog #3575), 7.5 mL of compound (3333 fold dilution in final assay volume of 25 uL) was dispensed, followed by the addition of 15 uL of kinase buffer (tween containing kinase buffer, Molecular Devices) containing 0.0364 ng/mL (0.833 nM) of phosphorylated active hERK2 enzyme. Following a 15 minute compound & enzyme incubation, each reaction was initiated by the addition of 10 uL kinase buffer containing 2.45 uM ERK2 IMAP substrate peptides (2.25 uM-unlabeled IPTTPITTTYFFFK-COOH and 200 nM-labeled IPTTPITTTYFFFK-5FAM (5-carboxyfluorescein)-COOH), and 75 uM ATP. 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.

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