Detailed information for compound 1483612

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 572.597 | Formula: C25H31F3N4O6S
  • H donors: 3 H acceptors: 5 LogP: 2.47 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC[C@H](N1C[C@H](C)[C@H](Oc2c(C1=O)cccc2NC(=O)Nc1ccc(cc1)C(F)(F)F)CN(S(=O)(=O)C)C)C
  • InChi: 1S/C25H31F3N4O6S/c1-15-12-32(16(2)14-33)23(34)19-6-5-7-20(22(19)38-21(15)13-31(3)39(4,36)37)30-24(35)29-18-10-8-17(9-11-18)25(26,27)28/h5-11,15-16,21,33H,12-14H2,1-4H3,(H2,29,30,35)/t15-,16+,21+/m0/s1
  • InChiKey: ICZDQWJYFSSVKG-GCKMJXCFSA-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 GNAS complex locus Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
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
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 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 multilocularis guanine nucleotide binding protein G(s) subunit 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

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
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0054 0.0087
Onchocerca volvulus 0.0054 0.0316 0.1545
Echinococcus granulosus organic anion transporting polypeptide 30B 0.0054 0.0316 0.029
Onchocerca volvulus 0.0054 0.0316 0.1545
Trichomonas vaginalis glucosylceramidase, putative 0.0165 0.1897 0.6022
Toxoplasma gondii Kazal-type serine protease inhibitor domain-containing protein 0.0037 0.007 0.1485
Loa Loa (eye worm) agrin synaptic family protein 0.0037 0.007 0.0056
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0331 0.0305
Loa Loa (eye worm) hypothetical protein 0.0037 0.007 0.0056
Schistosoma mansoni organic anion transporter 0.0054 0.0316 0.029
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0251 0.3133 0.404
Trichomonas vaginalis glucosylceramidase, putative 0.0165 0.1897 0.6022
Brugia malayi Cytochrome P450 family protein 0.0037 0.0068 0.0053
Trichomonas vaginalis glucosylceramidase, putative 0.0173 0.2024 0.6431
Trichomonas vaginalis glucosylceramidase, putative 0.0165 0.1897 0.6022
Onchocerca volvulus 0.0037 0.007 0.0229
Onchocerca volvulus 0.0054 0.0316 0.1545
Echinococcus granulosus tumor protein p63 0.0358 0.4662 0.4647
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0331 0.0305
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0075 0.0615 0.059
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0118 0.1234 0.8824
Toxoplasma gondii Kazal-type serine protease inhibitor domain-containing protein 0.0037 0.007 0.1485
Trichomonas vaginalis glucosylceramidase, putative 0.0251 0.3133 1
Plasmodium vivax vivapain-2 0.0034 0.0027 0.5
Schistosoma mansoni inositol monophosphatase 0.0036 0.0054 0.0027
Schistosoma mansoni inositol monophosphatase 0.0036 0.0054 0.0027
Echinococcus multilocularis inositol monophosphatase 1 0.0036 0.0054 0.0027
Echinococcus granulosus survival motor neuron protein 1 0.025 0.3124 0.3106
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.013 0.1394 1
Echinococcus granulosus inositol monophosphatase 1 0.0036 0.0054 0.0027
Loa Loa (eye worm) hypothetical protein 0.0037 0.007 0.0056
Loa Loa (eye worm) inositol-1 0.0036 0.0054 0.0035
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0075 0.0615 0.0765
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0054 0.0198
Brugia malayi Angiotensin-converting enzyme family protein 0.0571 0.7714 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.007 0.0056
Trichomonas vaginalis conserved hypothetical protein 0.0075 0.0615 0.1894
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0075 0.0615 0.4301
Loa Loa (eye worm) hypothetical protein 0.0054 0.0316 0.0376
Brugia malayi sodium-independent organic anion transporter family protein 0.0054 0.0316 0.0376
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0331 0.0305
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.013 0.1394 1
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0251 0.3133 0.404
Entamoeba histolytica hypothetical protein 0.0043 0.0162 0.2302
Loa Loa (eye worm) cytochrome P450 family protein 0.0037 0.0068 0.0053
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.013 0.1394 1
Brugia malayi hypothetical protein 0.025 0.3124 0.4029
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.013 0.1394 1
Echinococcus multilocularis tumor protein p63 0.0358 0.4662 0.4647
Echinococcus granulosus Solute carrier organic anion transporter family 0.0054 0.0316 0.029
Trichomonas vaginalis glucosylceramidase, putative 0.0165 0.1897 0.6022
Entamoeba histolytica hypothetical protein 0.0043 0.0162 0.2302
Loa Loa (eye worm) kazal-type serine protease inhibitor domain-containing protein 0.0037 0.007 0.0056
Brugia malayi secreted modular calcium-binding protein 1 0.0037 0.007 0.0056
Brugia malayi Cytochrome P450 family protein 0.0037 0.0068 0.0053
Brugia malayi hypothetical protein 0.0043 0.0162 0.0176
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0075 0.0615 0.4301
Loa Loa (eye worm) hypothetical protein 0.0054 0.0316 0.0376
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0075 0.0615 0.4186
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0331 0.0305
Echinococcus granulosus follistatin 0.0037 0.007 0.0043
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0054 0.0087
Schistosoma mansoni survival motor neuron protein 0.0051 0.0271 0.0245
Schistosoma mansoni organic anion transporter 0.0054 0.0316 0.029
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0075 0.0615 0.059
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0075 0.0615 0.1894
Loa Loa (eye worm) hypothetical protein 0.0075 0.0615 0.0765
Brugia malayi Kazal-type serine protease inhibitor domain containing protein 0.0037 0.007 0.0056
Leishmania major cytochrome p450-like protein 0.0037 0.0068 0.03
Echinococcus multilocularis agrin 0.0037 0.007 0.0043
Plasmodium falciparum cysteine proteinase falcipain 3 0.0034 0.0027 0.5
Brugia malayi hypothetical protein 0.0054 0.0316 0.0376
Onchocerca volvulus Glucosylceramidase homolog 0.0165 0.1897 1
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0032 0 0.5
Onchocerca volvulus 0.0054 0.0316 0.1545
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0075 0.0615 0.5
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0054 0.0198
Trypanosoma cruzi cysteine peptidase, putative 0.013 0.1394 1
Schistosoma mansoni cellular tumor antigen P53 0.0052 0.029 0.0264
Trypanosoma cruzi cytochrome P450, putative 0.0037 0.0068 0.03
Onchocerca volvulus 0.0052 0.029 0.1406
Onchocerca volvulus 0.0054 0.0316 0.1545
Trypanosoma cruzi cysteine peptidase, putative 0.013 0.1394 1
Schistosoma mansoni hypothetical protein 0.0051 0.0271 0.0245
Loa Loa (eye worm) CYP4Cod1 0.0037 0.0068 0.0053
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0213 0.2585 0.3327
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.013 0.1394 1
Onchocerca volvulus 0.0051 0.0271 0.1306
Schistosoma mansoni microtubule-associated protein tau 0.073 1 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0162 0.0136
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0213 0.2585 0.2565
Trypanosoma cruzi MFS transporter, putative 0.0054 0.0316 0.2113
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0162 0.0136
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0034 0.0027 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.013 0.1394 1
Trichomonas vaginalis glucosylceramidase, putative 0.0165 0.1897 0.6022
Brugia malayi Kazal-type serine protease inhibitor domain containing protein 0.0037 0.007 0.0056
Echinococcus granulosus agrin 0.0037 0.007 0.0043
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0034 0.0027 0.5
Brugia malayi hypothetical protein 0.0054 0.0316 0.0376
Loa Loa (eye worm) hypothetical protein 0.025 0.3124 0.4029
Echinococcus multilocularis expressed protein 0.0037 0.007 0.0043
Brugia malayi Kazal-type serine protease inhibitor domain containing protein 0.0037 0.007 0.0056
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0075 0.0615 0.059
Leishmania major cathepsin L-like protease 0.013 0.1394 1
Echinococcus multilocularis follistatin 0.0037 0.007 0.0043
Loa Loa (eye worm) hypothetical protein 0.0054 0.0316 0.0376
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0331 0.0305
Echinococcus multilocularis survival motor neuron protein 1 0.025 0.3124 0.3106
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0054 0.0198
Trichomonas vaginalis glucosylceramidase, putative 0.0251 0.3133 1
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0213 0.2585 0.2565
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0075 0.0615 0.059
Schistosoma mansoni follistatin 0.0037 0.007 0.0043
Trypanosoma cruzi cysteine peptidase, putative 0.013 0.1394 1
Onchocerca volvulus Putative organic anion transporter 0.0054 0.0316 0.1545
Schistosoma mansoni agrin 0.0037 0.007 0.0043
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0075 0.0615 0.059
Echinococcus multilocularis microtubule associated protein 2 0.073 1 1
Trypanosoma brucei cytochrome P450, putative 0.0037 0.0068 0.0104
Trichomonas vaginalis glucosylceramidase, putative 0.0251 0.3133 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0037 0.0068 0.0053
Entamoeba histolytica hypothetical protein 0.0043 0.0162 0.2302
Onchocerca volvulus Putative organic anion transporter 0.0054 0.0316 0.1545
Echinococcus granulosus leukotriene A 4 hydrolase 0.0213 0.2585 0.2565
Brugia malayi sodium-independent organic anion transporter family protein 0.0054 0.0316 0.0376
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0032 0 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0251 0.3133 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0331 0.0396
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0075 0.0615 0.1894
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.013 0.1394 1
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0075 0.0615 0.059
Trichomonas vaginalis glucosylceramidase, putative 0.0165 0.1897 0.6022
Trichomonas vaginalis glucosylceramidase, putative 0.0173 0.2024 0.6431
Trichomonas vaginalis inositol monophosphatase, putative 0.0036 0.0054 0.0087
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0051 0.0271 0.0318
Leishmania major cathepsin L-like protease 0.013 0.1394 1
Trypanosoma cruzi major cysteine proteinase, putative 0.0102 0.0998 0.7098
Loa Loa (eye worm) hypothetical protein 0.0037 0.007 0.0056
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.013 0.1394 1
Trichomonas vaginalis glucosylceramidase, putative 0.0251 0.3133 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.0316 0.0376
Trichomonas vaginalis glucosylceramidase, putative 0.0165 0.1897 0.6022
Entamoeba histolytica hypothetical protein 0.0043 0.0162 0.2302
Toxoplasma gondii Kazal-type serine protease inhibitor domain-containing protein 0.0037 0.007 0.1485
Toxoplasma gondii Kazal-type serine protease inhibitor domain-containing protein 0.0037 0.007 0.1485
Brugia malayi SPARC precursor 0.0037 0.007 0.0056
Plasmodium vivax vivapain-2 0.0034 0.0027 0.5
Onchocerca volvulus Putative organic anion transporter 0.0054 0.0316 0.1545
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0075 0.0615 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.013 0.1394 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.0316 0.0376
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0331 0.0396
Loa Loa (eye worm) sodium-independent organic anion transporter 0.0054 0.0316 0.0376
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.013 0.1394 1
Echinococcus multilocularis ubiquitin specific protease 41 0.0075 0.0615 0.059
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.0571 0.7714 1
Leishmania major cathepsin L-like protease 0.013 0.1394 1
Trichomonas vaginalis glucosylceramidase, putative 0.0251 0.3133 1
Echinococcus multilocularis Solute carrier organic anion transporter family 0.0054 0.0316 0.029
Loa Loa (eye worm) hypothetical protein 0.0054 0.0316 0.0376
Trypanosoma cruzi cruzipain precursor, putative 0.013 0.1394 1
Brugia malayi Kazal-type serine protease inhibitor domain containing protein 0.0037 0.007 0.0056
Schistosoma mansoni hypothetical protein 0.0043 0.0162 0.0136
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.013 0.1394 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0331 0.0305
Brugia malayi hypothetical protein 0.0098 0.094 0.1188
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0036 0.0054 0.5
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0075 0.0615 0.4301
Toxoplasma gondii protease inhibitor PI2 0.0037 0.007 0.1485
Echinococcus multilocularis organic anion transporting polypeptide 30B 0.0054 0.0316 0.029
Brugia malayi sodium-independent organic anion transporter family protein 0.0054 0.0316 0.0376
Trypanosoma cruzi cytochrome P450, putative 0.0037 0.0068 0.03
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0037 0.0068 1
Brugia malayi prostaglandin transporter 0.0054 0.0316 0.0376
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0331 0.0305
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0162 0.0136
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0036 0.0054 0.0937
Toxoplasma gondii transporter, major facilitator family protein 0.0054 0.0316 1
Echinococcus granulosus ubiquitin specific protease 41 0.0075 0.0615 0.059
Brugia malayi Inositol-1 0.0036 0.0054 0.0035
Loa Loa (eye worm) hypothetical protein 0.0054 0.0316 0.0376
Loa Loa (eye worm) hypothetical protein 0.0052 0.029 0.0342
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0036 0.0054 0.0461

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 8.9125 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) 14.581 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (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.

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