Detailed information for compound 1547296

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 449.994 | Formula: C22H28ClN3O3S
  • H donors: 0 H acceptors: 3 LogP: 3.12 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1cccc(c1)S(=O)(=O)N1CCCC1)N1CCN(CC1)Cc1ccccc1.Cl
  • InChi: 1S/C22H27N3O3S.ClH/c26-22(24-15-13-23(14-16-24)18-19-7-2-1-3-8-19)20-9-6-10-21(17-20)29(27,28)25-11-4-5-12-25;/h1-3,6-10,17H,4-5,11-16,18H2;1H
  • InChiKey: FEZVOTJOCMQPEZ-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
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
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
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
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
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
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.0778 0.8003 1
Trypanosoma cruzi acetyl-CoA carboxylase 0.0481 0.4843 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0296 0.2867 1
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0105 0.0831 0.2449
Trypanosoma brucei unspecified product 0.0195 0.1784 0.206
Trypanosoma cruzi glutamine-dependent carbamoyl-phosphate synthetase, putative 0.0067 0.042 0.0536
Trichomonas vaginalis set domain proteins, putative 0.0273 0.2624 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0105 0.01
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0035 0.0081 0.0095
Schistosoma mansoni aspartate carbamoyltransferase 0.0067 0.042 0.0519
Plasmodium vivax hypothetical protein, conserved 0.0043 0.017 0.0171
Loa Loa (eye worm) hypothetical protein 0.0043 0.017 0.0221
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.017 0.0165
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0296 0.029
Schistosoma mansoni jumonji/arid domain-containing protein 0.0042 0.0154 0.0186
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0114 0.0918 0.0913
Schistosoma mansoni hypothetical protein 0.0035 0.0081 0.0095
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0074 0.0086
Loa Loa (eye worm) hypothetical protein 0.0043 0.017 0.0221
Onchocerca volvulus 0.0043 0.017 0.0629
Loa Loa (eye worm) hypothetical protein 0.0035 0.0076 0.0099
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0033 0.006 0.0069
Onchocerca volvulus Alhambra homolog 0.0035 0.0076 0.027
Schistosoma mansoni hypothetical protein 0.0076 0.0517 0.064
Brugia malayi beta-lactamase family protein 0.0043 0.017 0.0214
Brugia malayi Latrophilin receptor protein 2 0.0035 0.0081 0.0099
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0296 0.2867 1
Plasmodium vivax carbamoyl phosphate synthetase, putative 0.0067 0.042 0.0615
Schistosoma mansoni jumonji domain containing protein 0.009 0.0669 0.083
Mycobacterium ulcerans pyruvate carboxylase 0.0296 0.2867 1
Echinococcus granulosus acetyl coenzyme A carboxylase 1 0.0778 0.8003 1
Mycobacterium ulcerans carbamoyl phosphate synthase large subunit 0.0067 0.042 0.0929
Brugia malayi Carboxyl transferase domain containing protein 0.075 0.7713 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0035 0.0081 0.0106
Brugia malayi jmjC domain containing protein 0.0042 0.0154 0.0193
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0035 0.0081 0.0099
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0035 0.0076 0.0088
Echinococcus granulosus muscleblind protein 0.0155 0.1364 0.1699
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0105 0.0831 0.0843
Echinococcus granulosus histone lysine methyltransferase setb 0.0034 0.0074 0.0086
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0105 0.0831 0.2449
Brugia malayi Bromodomain containing protein 0.0035 0.0076 0.0092
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.267 0.9272
Toxoplasma gondii PHD-finger domain-containing protein 0.0035 0.0076 0.0003
Echinococcus granulosus jumonji domain containing protein 0.0048 0.0221 0.027
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0296 0.2867 0.5771
Echinococcus multilocularis jumonji domain containing protein 0.0048 0.0221 0.0216
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0035 0.0081 0.0076
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0067 0.042 0.0519
Echinococcus multilocularis muscleblind protein 0.0155 0.1364 0.1359
Mycobacterium tuberculosis Acetyl/propionyl-CoA carboxylase (beta subunit) AccD6 0.0105 0.0831 0.2449
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.017 0.0214
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0296 0.0376
Schistosoma mansoni jumonji/arid domain-containing protein 0.0042 0.0154 0.0186
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.017 0.0206
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0105 0.0831 0.2449
Leishmania major carbamoyl-phosphate synthase, putative 0.0067 0.042 0.032
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0105 0.0831 0.1032
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0296 0.0363
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0105 0.0831 0.0954
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0296 0.2867 1
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0105 0.0831 0.1413
Loa Loa (eye worm) hypothetical protein 0.0076 0.0517 0.067
Loa Loa (eye worm) hypothetical protein 0.0043 0.017 0.0221
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0105 0.0831 0.0843
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0296 0.0363
Brugia malayi latrophilin 2 splice variant baaae 0.0076 0.0517 0.0664
Loa Loa (eye worm) hypothetical protein 0.0034 0.0074 0.0096
Leishmania major carboxylase, putative 0.0296 0.2867 0.3442
Echinococcus multilocularis muscleblind protein 1 0.0155 0.1364 0.1359
Schistosoma mansoni hypothetical protein 0.0037 0.0105 0.0125
Echinococcus granulosus peregrin 0.0035 0.0076 0.0088
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0105 0.0831 0.1413
Echinococcus multilocularis lysine specific demethylase 5A 0.0042 0.0154 0.0149
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0035 0.0081 0.0095
Chlamydia trachomatis biotin carboxylase 0.0269 0.2576 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.017 0.0221
Echinococcus granulosus GPCR family 2 0.0035 0.0081 0.0095
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0076 0.0004
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0296 0.2867 1
Mycobacterium tuberculosis Probable propionyl-CoA carboxylase beta chain 5 AccD5 (pccase) (propanoyl-CoA:carbon dioxide ligase) 0.0105 0.0831 0.2449
Leishmania major acetyl-CoA carboxylase, putative 0.0778 0.8003 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.017 0.0221
Trypanosoma brucei glutamine hydrolysing (not ammonia-dependent) carbomoyl phosphate synthase, putative 0.0067 0.042 0.032
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0133 0.1121 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0042 0.0154 0.02
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0035 0.0081 0.0076
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0296 0.2867 0.5771
Brugia malayi Muscleblind-like protein 0.0155 0.1364 0.1763
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0074 0.0086
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0296 0.029
Brugia malayi Calcitonin receptor-like protein seb-1 0.0111 0.0892 0.1151
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.0005 0.0007
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0296 0.2867 0.3442
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0105 0.0831 0.0843
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.024 0.227 0.2943
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.0778 0.8003 0.8002
Onchocerca volvulus 0.0043 0.017 0.0629
Loa Loa (eye worm) jmjC domain-containing protein 0.0072 0.047 0.061
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0034 0.0074 0.0068
Onchocerca volvulus 0.0043 0.017 0.0629
Loa Loa (eye worm) hypothetical protein 0.0035 0.0081 0.0106
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0296 0.2867 0.3442
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0296 0.2867 0.3442
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0074 0.0086
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0563 0.5711 1
Onchocerca volvulus 0.0034 0.0074 0.0261
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.0105 0.0831 0.0825
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.017 0.0221
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0105 0.0831 0.2449
Loa Loa (eye worm) hypothetical protein 0.0155 0.1364 0.1769
Echinococcus multilocularis peregrin 0.0035 0.0076 0.0071
Loa Loa (eye worm) PHD-finger family protein 0.0035 0.0076 0.0099
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0105 0.0831 0.2449
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0296 0.0363
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0105 0.0831 0.1413
Brugia malayi beta-lactamase family protein 0.0043 0.017 0.0214
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0296 0.2867 0.2863
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0563 0.5711 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0296 0.2868 0.3579
Schistosoma mansoni hypothetical protein 0.0035 0.0081 0.0095
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0296 0.2868 0.3579
Schistosoma mansoni acetyl-CoA carboxylase 0.0778 0.8003 1
Brugia malayi beta-lactamase 0.0043 0.017 0.0214
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0105 0.0831 0.1676
Echinococcus granulosus lysine specific demethylase 5A 0.0042 0.0154 0.0186
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0114 0.0918 0.1141
Loa Loa (eye worm) hypothetical protein 0.0155 0.1364 0.1769
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0067 0.042 0.0519
Brugia malayi jmjC domain containing protein 0.0114 0.0918 0.1184
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0296 0.2867 1
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0133 0.1121 1
Toxoplasma gondii ABC1 family protein 0.0043 0.017 0.0121
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0034 0.0074 0.0068
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.017 0.0206
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0296 0.0363
Plasmodium falciparum carbamoyl phosphate synthetase 0.0067 0.042 0.0611
Toxoplasma gondii pyruvate carboxylase 0.0296 0.2867 0.3522
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.0105 0.0125
Echinococcus multilocularis PHD finger protein rhinoceros 0.0035 0.0076 0.0071
Loa Loa (eye worm) hypothetical protein 0.0059 0.0341 0.0442
Schistosoma mansoni pyruvate carboxylase 0.0296 0.2867 0.3577
Trypanosoma cruzi glutamine dependent carbamoyl-phosphate synthase, putative 0.0067 0.042 0.0536
Mycobacterium leprae ACETYL/PROPIONYL-CoA CARBOXYLASE (BETA SUBUNIT) ACCD6 0.0105 0.0831 0.2449
Loa Loa (eye worm) beta-lactamase 0.0043 0.017 0.0221
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.0105 0.0831 0.1032
Mycobacterium leprae Probable propionyl-CoA carboxylase beta chain 5 AccD5 (PCCASE) (PROPANOYL-COA:CARBON DIOXIDE LIGASE) 0.0105 0.0831 0.2449
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.075 0.7713 1
Schistosoma mansoni hypothetical protein 0.0035 0.0081 0.0095
Schistosoma mansoni hypothetical protein 0.0035 0.0081 0.0095
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0296 0.2867 0.3577
Echinococcus granulosus PHD finger protein rhinoceros 0.0035 0.0076 0.0088
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0111 0.0892 0.1151
Trypanosoma brucei acetyl-CoA carboxylase 0.0778 0.8003 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0296 0.0363
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.0778 0.8003 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.0005 0.0007
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.017 0.0206
Brugia malayi PHD-finger family protein 0.0035 0.0076 0.0092
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0296 0.2867 1
Toxoplasma gondii PHD-finger domain-containing protein 0.0035 0.0076 0.0003
Brugia malayi Pre-SET motif family protein 0.024 0.227 0.2938
Schistosoma mansoni hypothetical protein 0.0035 0.0076 0.0088
Echinococcus multilocularis GPCR, family 2 0.0035 0.0081 0.0076
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0105 0.0125
Loa Loa (eye worm) hypothetical protein 0.0111 0.0892 0.1157
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0034 0.0074 0.0086
Toxoplasma gondii carbamoylphosphate synthetase 0.0067 0.042 0.0437
Mycobacterium leprae Probable propyonyl-CoA carboxylase beta chain 4 AccD4 (Pccase) 0.0105 0.0831 0.2449
Loa Loa (eye worm) hypothetical protein 0.0043 0.017 0.0221
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0296 0.2867 1
Loa Loa (eye worm) intermediate filament protein 0.0028 0.0005 0.0007
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0111 0.0892 0.1157
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0105 0.0831 0.2449
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0296 0.0383
Brugia malayi hypothetical protein 0.0037 0.0105 0.013
Onchocerca volvulus 0.0273 0.2624 1
Brugia malayi Pre-SET motif family protein 0.0034 0.0074 0.0089

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.9362 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) 10.4179 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 19.9526 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) 50.1187 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) 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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