Detailed information for compound 1399229

Basic information

Technical information
  • TDR Targets ID: 1399229
  • Name: T5590399
  • MW: 440.515 | Formula: C22H24N4O4S
  • H donors: 1 H acceptors: 4 LogP: 1.86 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)C1(C)NC(=O)N(C1=O)CC(=O)N1CCN(CC1)C(=O)c1cccs1
  • InChi: 1S/C22H24N4O4S/c1-15-5-7-16(8-6-15)22(2)20(29)26(21(30)23-22)14-18(27)24-9-11-25(12-10-24)19(28)17-4-3-13-31-17/h3-8,13H,9-12,14H2,1-2H3,(H,23,30)
  • InChiKey: AJMNAXACAUWTPC-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

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
Homo sapiens geminin, DNA replication inhibitor 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 granulosus guanine nucleotide binding protein Gs 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 multilocularis guanine nucleotide binding protein G(s) 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
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative 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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 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

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 %
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 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0753 0.0198
Trypanosoma brucei alpha tubulin 0.0116 0.3065 0.2648
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0753 0.0198
Echinococcus granulosus tubulin epsilon chain 0.0116 0.3065 0.2648
Leishmania major alpha tubulin 0.0116 0.3065 0.2648
Echinococcus granulosus tubulin alpha 1C chain 0.0116 0.3065 0.2648
Plasmodium falciparum tubulin epsilon chain, putative 0.0116 0.3065 0.3065
Trypanosoma brucei alpha tubulin 0.0116 0.3065 0.2648
Toxoplasma gondii tubulin/FtsZ family, GTPase domain-containing protein 0.005 0.0567 0.0567
Loa Loa (eye worm) tubulin alpha-2 chain 0.0116 0.3065 0.2648
Giardia lamblia Gamma tubulin 0.0116 0.3065 0.3065
Plasmodium falciparum alpha tubulin 2 0.0116 0.3065 0.3065
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0116 0.3065 0.3065
Echinococcus multilocularis tubulin alpha 3 chain 0.0116 0.3065 0.2648
Echinococcus granulosus alpha tubulin 0.0116 0.3065 0.2648
Trypanosoma cruzi epsilon tubulin, putative 0.0116 0.3065 0.2648
Echinococcus multilocularis Tubulin alpha 1 chain 0.0116 0.3065 0.2648
Entamoeba histolytica phosphofructokinase, putative 0.0131 0.3648 0.3648
Leishmania major alpha tubulin 0.0116 0.3065 0.2648
Echinococcus multilocularis tubulin alpha chain 0.0116 0.3065 0.2648
Entamoeba histolytica tubulin gamma chain 0.0116 0.3065 0.3065
Brugia malayi Tubulin gamma chain 0.0116 0.3065 0.2648
Trichomonas vaginalis tubulin epsilon chain, putative 0.0116 0.3065 0.3065
Loa Loa (eye worm) 6-phosphofructokinase 0.0131 0.3648 0.3267
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.005 0.0567 0.0567
Echinococcus granulosus tubulin alpha 3 chain 0.0116 0.3065 0.2648
Echinococcus multilocularis tubulin subunit TubB 0.0116 0.3065 0.2648
Giardia lamblia Alpha-tubulin 0.0116 0.3065 0.3065
Trypanosoma brucei alpha tubulin 0.0116 0.3065 0.2648
Trichomonas vaginalis tubulin, putative 0.0066 0.1148 0.1148
Loa Loa (eye worm) tubulin alpha 2 0.0066 0.1148 0.0616
Loa Loa (eye worm) alpha-tubulin 0.0116 0.3065 0.2648
Leishmania major alpha tubulin 0.0116 0.3065 0.2648
Trichomonas vaginalis tubulin beta chain, putative 0.0116 0.3065 0.3065
Trypanosoma brucei epsilon tubulin 0.0116 0.3065 0.2648
Leishmania major alpha tubulin 0.0116 0.3065 0.2648
Trichomonas vaginalis tubulin alpha chain, putative 0.0066 0.1148 0.1148
Echinococcus multilocularis tubulin alpha 1C chain 0.0116 0.3065 0.2648
Echinococcus granulosus tubulin alpha 1C chain 0.0116 0.3065 0.2648
Plasmodium vivax delta tubulin, putative 0.005 0.0567 0.0567
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0753 0.0198
Schistosoma mansoni hypothetical protein 0.0205 0.6442 0.6228
Brugia malayi tubulin alpha chain - mouse 0.0116 0.3065 0.2648
Echinococcus multilocularis hypothetical protein 0.0116 0.3065 0.2648
Echinococcus granulosus peroxisome assembly protein 26 0.0116 0.3065 0.2648
Trypanosoma brucei epsilon tubulin 0.0116 0.3065 0.2648
Wolbachia endosymbiont of Brugia malayi cell division protein FtsZ 0.005 0.0567 0.5
Leishmania major alpha tubulin 0.0116 0.3065 0.2648
Trichomonas vaginalis tubulin, putative 0.005 0.0567 0.0567
Trichomonas vaginalis tubulin, putative 0.0066 0.1148 0.1148
Trichomonas vaginalis tubulin epsilon chain, putative 0.005 0.0567 0.0567
Plasmodium vivax tubulin alpha chain, putative 0.0116 0.3065 0.3065
Trypanosoma brucei alpha tubulin, putative 0.0066 0.1148 0.0616
Trichomonas vaginalis tubulin alpha chain, putative 0.0066 0.1148 0.1148
Brugia malayi tubulin alpha-2 chain 0.0116 0.3065 0.2648
Trypanosoma brucei alpha tubulin 0.0116 0.3065 0.2648
Trichomonas vaginalis tubulin beta chain, putative 0.0116 0.3065 0.3065
Giardia lamblia Alpha-tubulin 0.0116 0.3065 0.3065
Plasmodium vivax tubulin epsilon chain, putative 0.0116 0.3065 0.3065
Echinococcus multilocularis peroxisome assembly protein 26 0.0116 0.3065 0.2648
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0131 0.3648 0.3267
Brugia malayi 6-phosphofructokinase 0.0131 0.3648 0.3267
Brugia malayi Tubulin alpha-2 chain 0.0116 0.3065 0.2648
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0066 0.1148 0.1148
Trichomonas vaginalis tubulin alpha chain, putative 0.0066 0.1148 0.1148
Echinococcus granulosus tubulin alpha chain 0.0116 0.3065 0.2648
Echinococcus multilocularis tubulin alpha chain 0.0116 0.3065 0.2648
Plasmodium falciparum alpha tubulin 1 0.0116 0.3065 0.3065
Schistosoma mansoni tubulin subunit alpha 0.0116 0.3065 0.2648
Loa Loa (eye worm) tubulin alpha 2 0.0066 0.1148 0.0616
Toxoplasma gondii alpha tubulin TUBA1 0.0116 0.3065 0.3065
Echinococcus granulosus tubulin alpha chain 0.0116 0.3065 0.2648
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0131 0.3648 0.3267
Loa Loa (eye worm) alpha-tubulin 0.0116 0.3065 0.2648
Leishmania major gamma-tubulin 0.0116 0.3065 0.2648
Schistosoma mansoni alpha tubulin 0.0116 0.3065 0.2648
Schistosoma mansoni tubulin subunit gamma 0.0116 0.3065 0.2648
Trichomonas vaginalis tubulin gamma chain, putative 0.005 0.0567 0.0567
Toxoplasma gondii alpha-tubulin I, putative 0.0116 0.3065 0.3065
Echinococcus multilocularis tubulin alpha 0.0116 0.3065 0.2648
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0131 0.3648 1
Echinococcus granulosus Tubulin alpha 1 chain 0.0116 0.3065 0.2648
Brugia malayi Tubulin alpha chain 0.0116 0.3065 0.2648
Trichomonas vaginalis phosphofructokinase, putative 0.0131 0.3648 0.3648
Schistosoma mansoni tubulin subunit alpha 0.0116 0.3065 0.2648
Echinococcus granulosus tubulin alpha 0.0116 0.3065 0.2648
Trichomonas vaginalis tubulin beta chain, putative 0.0066 0.1148 0.1148
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0066 0.1148 0.1148
Giardia lamblia Delta tubulin 0.005 0.0567 0.0567
Loa Loa (eye worm) hypothetical protein 0.0066 0.1148 0.0616
Plasmodium falciparum tubulin gamma chain 0.0116 0.3065 0.3065
Plasmodium vivax tubulin alpha chain, putative 0.0116 0.3065 0.3065
Echinococcus granulosus tubulin alpha 3 chain 0.0116 0.3065 0.2648
Trichomonas vaginalis conserved hypothetical protein 0.005 0.0567 0.0567
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0131 0.3648 1
Toxoplasma gondii tubulin/FtsZ family, GTPase domain-containing protein 0.005 0.0567 0.0567
Leishmania major alpha tubulin 0.0116 0.3065 0.2648
Schistosoma mansoni tubulin subunit alpha 0.0116 0.3065 0.2648
Giardia lamblia Epsilon tubulin 0.005 0.0567 0.0567
Echinococcus granulosus tubulin gamma 1 chain 0.0116 0.3065 0.2648
Echinococcus multilocularis tubulin alpha 3 chain 0.0116 0.3065 0.2648
Onchocerca volvulus 0.0066 0.1148 0.5
Trypanosoma brucei epsilon tubulin 0.0116 0.3065 0.2648
Trichomonas vaginalis tubulin epsilon chain, putative 0.0116 0.3065 0.3065
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0753 0.0198
Trichomonas vaginalis tubulin beta-1 chain, putative 0.005 0.0567 0.0567
Loa Loa (eye worm) phosphofructokinase 0.0131 0.3648 0.3267
Trichomonas vaginalis tubulin gamma chain, putative 0.0116 0.3065 0.3065
Mycobacterium ulcerans 6-phosphofructokinase 0.0131 0.3648 1
Schistosoma mansoni alpha tubulin 0.0116 0.3065 0.2648
Echinococcus multilocularis tubulin gamma 1 chain 0.0116 0.3065 0.2648
Plasmodium falciparum tubulin delta chain, putative 0.005 0.0567 0.0567
Leishmania major ATP-dependent phosphofructokinase 0.0131 0.3648 0.3267
Echinococcus multilocularis geminin 0.0205 0.6442 0.6228
Brugia malayi Tubulin alpha-2 chain 0.0116 0.3065 0.2648
Trichomonas vaginalis tubulin alpha chain, putative 0.0116 0.3065 0.3065
Trichomonas vaginalis tubulin beta chain, putative 0.0116 0.3065 0.3065
Entamoeba histolytica tubulin alpha-1 chain 0.0116 0.3065 0.3065
Brugia malayi alpha-tubulin 0.0116 0.3065 0.2648
Trypanosoma cruzi tubulin gamma chain 0.0116 0.3065 0.2648
Echinococcus multilocularis tubulin alpha 1C chain 0.0116 0.3065 0.2648
Leishmania major alpha tubulin 0.0116 0.3065 0.2648
Schistosoma mansoni 6-phosphofructokinase 0.0131 0.3648 0.3267
Entamoeba histolytica phosphofructokinase, putative 0.0131 0.3648 0.3648
Echinococcus multilocularis tubulin alpha chain 0.0116 0.3065 0.2648
Schistosoma mansoni hypothetical protein 0.0205 0.6442 0.6228
Trichomonas vaginalis conserved hypothetical protein 0.005 0.0567 0.0567
Echinococcus granulosus 6 phosphofructokinase 0.0131 0.3648 0.3267
Brugia malayi 6-phosphofructokinase 0.0131 0.3648 0.3267
Trichomonas vaginalis tubulin beta chain, putative 0.0116 0.3065 0.3065
Loa Loa (eye worm) tubulin alpha chain 0.0116 0.3065 0.2648
Echinococcus granulosus geminin 0.0205 0.6442 0.6228
Leishmania major alpha tubulin 0.0116 0.3065 0.2648
Echinococcus granulosus Tubulin alpha 1 chain 0.0116 0.3065 0.2648
Echinococcus multilocularis Tubulin alpha 1 chain 0.0116 0.3065 0.2648
Trypanosoma cruzi alpha tubulin, putative 0.0116 0.3065 0.2648
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0753 0.0198
Plasmodium vivax tubulin gamma chain, putative 0.0116 0.3065 0.3065
Loa Loa (eye worm) hypothetical protein 0.0116 0.3065 0.2648
Echinococcus multilocularis tubulin epsilon chain 0.0116 0.3065 0.2648
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0753 0.0198
Trypanosoma cruzi epsilon tubulin, putative 0.0116 0.3065 0.2648
Echinococcus granulosus Tubulin alpha 1 chain 0.0116 0.3065 0.2648
Schistosoma mansoni tubulin subunit epsilon 0.0116 0.3065 0.2648
Treponema pallidum cell division protein FtsZ 0.005 0.0567 0.1553
Trichomonas vaginalis phosphofructokinase, putative 0.0131 0.3648 0.3648
Schistosoma mansoni alpha tubulin 0.0116 0.3065 0.2648
Echinococcus granulosus tubulin alpha chain 0.0116 0.3065 0.2648
Echinococcus granulosus tubulin subunit TubB 0.0116 0.3065 0.2648
Leishmania major alpha tubulin 0.0116 0.3065 0.2648
Trypanosoma brucei tubulin gamma chain 0.0116 0.3065 0.2648
Trichomonas vaginalis tubulin gamma chain, putative 0.0116 0.3065 0.3065
Trichomonas vaginalis phosphofructokinase, putative 0.0131 0.3648 0.3648
Leishmania major alpha tubulin 0.0116 0.3065 0.2648
Echinococcus granulosus tubulin alpha chain 0.0116 0.3065 0.2648
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0753 0.0198
Loa Loa (eye worm) 6-phosphofructokinase 0.0131 0.3648 0.3267
Entamoeba histolytica tubulin alpha chain, putative 0.0116 0.3065 0.3065
Loa Loa (eye worm) tubulin gamma chain 0.0116 0.3065 0.2648
Entamoeba histolytica phosphofructokinase, putative 0.0131 0.3648 0.3648
Echinococcus multilocularis tubulin alpha chain 0.0116 0.3065 0.2648
Trichomonas vaginalis phosphofructokinase, putative 0.0131 0.3648 0.3648
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0753 0.0198
Loa Loa (eye worm) alpha-tubulin isotype 2 0.0066 0.1148 0.0616
Trichomonas vaginalis tubulin beta chain, putative 0.0116 0.3065 0.3065
Trypanosoma brucei beta tubulin 0.0116 0.3065 0.2648
Brugia malayi phosphofructokinase 0.0131 0.3648 0.3267
Leishmania major alpha tubulin 0.0116 0.3065 0.2648
Schistosoma mansoni 6-phosphofructokinase 0.0131 0.3648 0.3267
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0753 0.0198
Echinococcus multilocularis 6 phosphofructokinase 0.0131 0.3648 0.3267
Brugia malayi Tubulin beta chain 0.0066 0.1148 0.0616
Echinococcus granulosus tubulin alpha chain 0.0116 0.3065 0.2648
Leishmania major alpha tubulin 0.0116 0.3065 0.2648
Toxoplasma gondii tubulin/FtsZ family, GTPase domain-containing protein 0.0116 0.3065 0.3065
Leishmania major epsilon tubulin, putative 0.0116 0.3065 0.2648
Trichomonas vaginalis tubulin beta chain, putative 0.0116 0.3065 0.3065
Echinococcus multilocularis tubulin alpha chain 0.0116 0.3065 0.2648
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0131 0.3648 1
Echinococcus multilocularis Tubulin alpha 1 chain 0.0116 0.3065 0.2648
Loa Loa (eye worm) tubulin alpha chain 0.0116 0.3065 0.2648

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0651 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) 5.0119 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) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 89.1251 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) 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

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.