Detailed information for compound 1377001

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 450.464 | Formula: C23H18N2O6S
  • H donors: 3 H acceptors: 6 LogP: 4.52 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1NC(=O)c1ccc2c(c1)nc(c(c2O)S(=O)(=O)c1ccccc1)O
  • InChi: 1S/C23H18N2O6S/c1-31-19-10-6-5-9-17(19)24-22(27)14-11-12-16-18(13-14)25-23(28)21(20(16)26)32(29,30)15-7-3-2-4-8-15/h2-13H,1H3,(H,24,27)(H2,25,26,28)
  • InChiKey: HGCZPNMPPXQUIP-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 GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0016 0.0313 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0118 0.7773 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0047 0.254 0.7776
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0106 0.6906 0.8837
Trypanosoma cruzi trypanothione reductase, putative 0.0047 0.254 1
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0016 0.0313 0.5
Plasmodium falciparum thioredoxin reductase 0.0047 0.254 1
Toxoplasma gondii thioredoxin reductase 0.0047 0.254 1
Treponema pallidum NADH oxidase 0.0016 0.0313 0.5
Leishmania major trypanothione reductase 0.0047 0.254 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.3177 0.2956
Loa Loa (eye worm) hypothetical protein 0.0119 0.7842 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0118 0.7773 1
Trypanosoma brucei trypanothione reductase 0.0047 0.254 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0106 0.6906 0.8837
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.3177 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0106 0.6906 0.8837
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.3177 1
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0016 0.0313 0.5
Brugia malayi Thioredoxin reductase 0.0047 0.254 0.3239
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.3177 0.4051
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.3177 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0016 0.0313 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.3177 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0047 0.254 0.7776
Brugia malayi hypothetical protein 0.0119 0.7842 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0106 0.6906 0.8837
Giardia lamblia NADH oxidase lateral transfer candidate 0.0016 0.0313 0.5
Brugia malayi glutathione reductase 0.0047 0.254 0.3239
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0118 0.7773 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0016 0.0313 0.5
Onchocerca volvulus Huntingtin homolog 0.0119 0.7842 0.5
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0047 0.254 0.2985
Plasmodium falciparum glutathione reductase 0.0047 0.254 1
Plasmodium vivax thioredoxin reductase, putative 0.0047 0.254 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.3177 0.2956
Loa Loa (eye worm) hypothetical protein 0.0119 0.7842 1
Mycobacterium tuberculosis Probable reductase 0.0106 0.6906 0.8837
Onchocerca volvulus Huntingtin homolog 0.0119 0.7842 0.5
Mycobacterium tuberculosis Probable dehydrogenase 0.0106 0.6906 0.8837
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.3177 0.1201
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0016 0.0313 0.5
Plasmodium vivax glutathione reductase, putative 0.0047 0.254 1
Trichomonas vaginalis mercuric reductase, putative 0.0016 0.0313 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.3177 0.2956
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0016 0.0313 0.04
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0118 0.7773 1
Trichomonas vaginalis glutathione reductase, putative 0.0016 0.0313 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 100 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

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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