Detailed information for compound 1826502

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 453.961 | Formula: C25H28ClN3O3
  • H donors: 0 H acceptors: 4 LogP: 4.23 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@H]1CC[C@H](CC2=C(C(=O)C[C@@H]12)C)C(=C)C(=O)OCc1nnn(c1)Cc1ccc(cc1)Cl
  • InChi: 1S/C25H28ClN3O3/c1-15-4-7-19(10-23-17(3)24(30)11-22(15)23)16(2)25(31)32-14-21-13-29(28-27-21)12-18-5-8-20(26)9-6-18/h5-6,8-9,13,15,19,22H,2,4,7,10-12,14H2,1,3H3/t15-,19+,22-/m0/s1
  • InChiKey: YZRGFAPQBRUCDW-LYLBAIIYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus smad 0.0083 0.0029 0.0015
Mycobacterium tuberculosis Probable propionyl-CoA carboxylase beta chain 5 AccD5 (pccase) (propanoyl-CoA:carbon dioxide ligase) 0.089 0.1269 0.2905
Onchocerca volvulus Serine\/threonine kinase homolog 0.0103 0.0059 0.5
Echinococcus multilocularis mothers against decapentaplegic 5 0.0083 0.0029 0.0015
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.2501 0.3747 0.3739
Brugia malayi serine/threonine-protein kinase plk-2 0.0103 0.0059 0.0062
Brugia malayi MH2 domain containing protein 0.0083 0.0029 0.003
Trypanosoma cruzi 2-oxoglutarate dehydrogenase, E2 component, dihydrolipoamide succinyltransferase, putative 0.023 0.0254 0.0328
Treponema pallidum pyruvate carboxylase subunit B 0.023 0.0254 0.5
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.089 0.1269 0.1992
Brugia malayi hypothetical protein 0.01 0.0055 0.0057
Trypanosoma cruzi glutamine-dependent carbamoyl-phosphate synthetase, putative 0.0565 0.077 0.1173
Schistosoma mansoni tar DNA-binding protein 0.0116 0.0079 0.0066
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0103 0.0059 0.0046
Trypanosoma cruzi glutamine dependent carbamoyl-phosphate synthase, putative 0.0565 0.077 0.1173
Schistosoma mansoni acetyl-CoA carboxylase 0.6565 1 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0103 0.0059 0.0008
Toxoplasma gondii 2-oxo acid dehydrogenases acyltransferase (catalytic domain) domain-containing protein 0.023 0.0254 0.0201
Loa Loa (eye worm) transcription factor SMAD2 0.1225 0.1785 0.1826
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.6565 1 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.2501 0.3747 0.6055
Toxoplasma gondii pyruvate carboxylase 0.2501 0.3747 0.3713
Mycobacterium leprae Probable propyonyl-CoA carboxylase beta chain 4 AccD4 (Pccase) 0.089 0.1269 0.2905
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.023 0.0254 0.0241
Trypanosoma brucei unspecified product 0.1644 0.243 0.2388
Schistosoma mansoni tar DNA-binding protein 0.0116 0.0079 0.0066
Brugia malayi hypothetical protein 0.0074 0.0014 0.0014
Trypanosoma brucei dihydrolipoamide acetyltransferase E2 subunit, putative 0.023 0.0254 0.0201
Loa Loa (eye worm) hypothetical protein 0.0464 0.0614 0.0609
Echinococcus multilocularis Biotin lipoyl attachment 0.023 0.0254 0.0241
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.089 0.1269 0.2905
Brugia malayi glutaminase DH11.1 0.0299 0.036 0.0373
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0679 0.0945 0.0952
Schistosoma mansoni glutaminase 0.0299 0.036 0.0347
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.2501 0.3747 1
Brugia malayi Dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex, mitochondrial precursor, puta 0.023 0.0254 0.0264
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0215 0.0231 0.0239
Echinococcus multilocularis dihydrolipoyllysine residue acetyltransferase 0.023 0.0254 0.0241
Toxoplasma gondii dihydrolipoamide acyltransferase, putative 0.023 0.0254 0.0201
Leishmania major dihydrolipoamide acetyltransferase precursor, putative 0.023 0.0254 0.0201
Echinococcus granulosus Biotin lipoyl attachment 0.023 0.0254 0.0241
Trypanosoma brucei 2-oxoglutarate dehydrogenase E2 component, putative 0.023 0.0254 0.0201
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0103 0.0059 0.0046
Echinococcus granulosus geminin 0.0161 0.0149 0.0135
Brugia malayi RNA binding protein 0.0116 0.0079 0.0082
Schistosoma mansoni smad1 5 8 and 0.0083 0.0029 0.0015
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0083 0.0029 0.0015
Chlamydia trachomatis biotin carboxylase 0.2271 0.3394 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.2501 0.3747 1
Echinococcus granulosus tar DNA binding protein 0.0116 0.0079 0.0066
Brugia malayi RNA, U transporter 1 0.0075 0.0016 0.0016
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.2501 0.3747 0.3713
Echinococcus multilocularis tar DNA binding protein 0.0116 0.0079 0.0066
Echinococcus granulosus dihydrolipoyllysine residue succinyltransferase 0.023 0.0254 0.0241
Schistosoma mansoni smad1 5 8 and 0.0083 0.0029 0.0015
Leishmania major carbamoyl-phosphate synthase, putative 0.0565 0.077 0.0719
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.2501 0.3747 0.3713
Trypanosoma cruzi acetyl-CoA carboxylase 0.4065 0.6153 1
Schistosoma mansoni hypothetical protein 0.0161 0.0149 0.0135
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.2501 0.3747 1
Echinococcus granulosus Smad4 0.0083 0.0029 0.0015
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.6565 1 1
Plasmodium falciparum carbamoyl phosphate synthetase 0.0565 0.077 0.1
Loa Loa (eye worm) glutaminase 2 0.0299 0.036 0.0344
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0215 0.0231 0.0218
Echinococcus granulosus mothers against decapentaplegic 5 0.0083 0.0029 0.0015
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.089 0.1269 0.2905
Chlamydia trachomatis acetyl-coenzyme A carboxylase carboxyl transferase subunit beta 0.089 0.1269 0.3233
Leishmania major 2-oxoglutarate dehydrogenase, E2 component, dihydrolipoamide succinyltransferase, putative 0.023 0.0254 0.0201
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.089 0.1269 0.2905
Brugia malayi Smad1 0.0083 0.0029 0.003
Brugia malayi dihydrolipoamide S-acetyltransferase precursor, putative 0.023 0.0254 0.0264
Echinococcus multilocularis dihydrolipoyllysine residue succinyltransferase 0.023 0.0254 0.0241
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0215 0.0231 0.0218
Echinococcus granulosus dihydrolipoyllysine residue acetyltransferase 0.023 0.0254 0.0241
Leishmania major acetyl-CoA carboxylase, putative 0.6565 1 1
Schistosoma mansoni dihydrolipoamide S-acetyltransferase 0.023 0.0254 0.0241
Toxoplasma gondii biotin-requiring enzyme domain-containing protein 0.023 0.0254 0.0201
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.2501 0.3747 0.3739
Entamoeba histolytica acetyl-coA carboxylase, putative 0.112 0.1623 1
Plasmodium falciparum dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex 0.023 0.0254 0.0279
Trypanosoma cruzi 2-oxoglutarate dehydrogenase, E2 component, dihydrolipoamide succinyltransferase, putative 0.023 0.0254 0.0328
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E2 0.023 0.0254 0.0201
Schistosoma mansoni tar DNA-binding protein 0.0116 0.0079 0.0066
Leishmania major carboxylase, putative 0.2501 0.3747 0.3713
Schistosoma mansoni Smad4 0.0083 0.0029 0.0015
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.089 0.1269 0.2905
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.2501 0.3747 1
Echinococcus multilocularis Smad4 0.0083 0.0029 0.0015
Loa Loa (eye worm) hypothetical protein 0.023 0.0254 0.0234
Brugia malayi MH1 domain containing protein 0.0083 0.0029 0.003
Schistosoma mansoni serine/threonine protein kinase 0.0103 0.0059 0.0046
Toxoplasma gondii dihydrolipoyllysine-residue succinyltransferase component of oxoglutarate dehydrogenase 0.023 0.0254 0.0201
Schistosoma mansoni hypothetical protein 0.0161 0.0149 0.0135
Schistosoma mansoni hypothetical protein 0.0215 0.0231 0.0218
Brugia malayi Latrophilin receptor protein 2 0.0215 0.0231 0.0239
Loa Loa (eye worm) latrophilin receptor protein 2 0.0215 0.0231 0.021
Brugia malayi Calcitonin receptor-like protein seb-1 0.0679 0.0945 0.0979
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.089 0.1269 0.2905
Wolbachia endosymbiont of Brugia malayi carbamoyl phosphate synthase large subunit 0.0565 0.077 0.1476
Trypanosoma brucei glutamine hydrolysing (not ammonia-dependent) carbomoyl phosphate synthase, putative 0.0565 0.077 0.0719
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0281 0.0332 0.0315
Trypanosoma brucei dihydrolipoamide branched chain transacylase, putative 0.023 0.0254 0.0201
Schistosoma mansoni smad1 5 8 and 0.0083 0.0029 0.0015
Echinococcus multilocularis smad 0.0083 0.0029 0.0015
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.2501 0.3747 0.3739
Plasmodium vivax lipoamide acyltransferase component of branched-chain alpha-keto acid dehydrogenase complex, putative 0.023 0.0254 0.0279
Brugia malayi MH2 domain containing protein 0.1225 0.1785 0.185
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0103 0.0059 0.0005
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.2501 0.3747 0.3739
Loa Loa (eye worm) glutaminase 0.0299 0.036 0.0344
Plasmodium vivax dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex, putative 0.023 0.0254 0.0279
Trypanosoma cruzi dihydrolipoamide branched chain transacylase, putative 0.023 0.0254 0.0328
Mycobacterium ulcerans pyruvate carboxylase 0.2501 0.3747 1
Echinococcus granulosus GPCR family 2 0.0215 0.0231 0.0218
Schistosoma mansoni tar DNA-binding protein 0.0116 0.0079 0.0066
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.112 0.1623 1
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.089 0.1269 0.1257
Mycobacterium ulcerans carbamoyl phosphate synthase large subunit 0.0565 0.077 0.1476
Brugia malayi MH2 domain containing protein 0.0083 0.0029 0.003
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0565 0.077 0.0757
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.4751 0.7209 1
Trypanosoma brucei polo-like protein kinase 0.0103 0.0059 0.0005
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.2501 0.3747 1
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.2501 0.3747 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0116 0.0079 0.0052
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.089 0.1269 0.1992
Plasmodium falciparum lipoamide acyltransferase component of branched-chain alpha-keto acid dehydrogenase complex 0.023 0.0254 0.0279
Mycobacterium leprae ACETYL/PROPIONYL-CoA CARBOXYLASE (BETA SUBUNIT) ACCD6 0.089 0.1269 0.2905
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.089 0.1269 0.2905
Plasmodium vivax carbamoyl phosphate synthetase, putative 0.0565 0.077 0.1
Echinococcus multilocularis GPCR, family 2 0.0215 0.0231 0.0218
Schistosoma mansoni smad 0.0083 0.0029 0.0015
Schistosoma mansoni hypothetical protein 0.0215 0.0231 0.0218
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0083 0.0029 0.0015
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.2501 0.3747 0.3713
Trypanosoma cruzi dihydrolipoamide acetyltransferase precursor, putative 0.023 0.0254 0.0328
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0215 0.0231 0.0218
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0103 0.0059 0.0032
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.2501 0.3747 0.6055
Loa Loa (eye worm) hypothetical protein 0.023 0.0254 0.0234
Brugia malayi latrophilin 2 splice variant baaae 0.0464 0.0614 0.0637
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.089 0.1269 0.1992
Schistosoma mansoni pyruvate carboxylase 0.2501 0.3747 0.3739
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.6335 0.9646 1
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.089 0.1269 0.1257
Trypanosoma brucei acetyl-CoA carboxylase 0.6565 1 1
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.089 0.1269 0.2905
Echinococcus granulosus snurportin 1 0.0281 0.0332 0.0319
Echinococcus multilocularis geminin 0.0161 0.0149 0.0135
Loa Loa (eye worm) TAR-binding protein 0.0116 0.0079 0.0052
Plasmodium falciparum dihydrolipoamide acyltransferase component E2 0.023 0.0254 0.0279
Loa Loa (eye worm) hypothetical protein 0.0215 0.0231 0.021
Mycobacterium tuberculosis Acetyl/propionyl-CoA carboxylase (beta subunit) AccD6 0.089 0.1269 0.2905
Schistosoma mansoni hypothetical protein 0.0464 0.0614 0.0601
Trypanosoma cruzi dihydrolipoamide branched chain transacylase, putative 0.023 0.0254 0.0328
Loa Loa (eye worm) MH2 domain-containing protein 0.1225 0.1785 0.1826
Loa Loa (eye worm) RNA binding protein 0.0116 0.0079 0.0052
Trypanosoma brucei pyruvate dehydrogenase complex E3 binding protein, putative 0.023 0.0254 0.0201
Trichomonas vaginalis glutaminase, putative 0.0299 0.036 1
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.089 0.1269 0.1221
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.089 0.1269 0.1221
Trypanosoma cruzi polo-like protein kinase, putative 0.0103 0.0059 0.0008
Loa Loa (eye worm) hypothetical protein 0.023 0.0254 0.0234
Loa Loa (eye worm) hypothetical protein 0.01 0.0055 0.0027
Trypanosoma cruzi dihydrolipoamide acetyltransferase precursor, putative 0.023 0.0254 0.0328
Schistosoma mansoni hypothetical protein 0.0215 0.0231 0.0218
Schistosoma mansoni hypothetical protein 0.0215 0.0231 0.0218
Schistosoma mansoni aspartate carbamoyltransferase 0.0565 0.077 0.0757
Trypanosoma cruzi dihydrolipoamide acetyltransferase, putative 0.023 0.0254 0.0328
Schistosoma mansoni dihydrolipoamide succinyltransferase component of 2-oxoglutarate dehydrogenase 0.023 0.0254 0.0241
Schistosoma mansoni tar DNA-binding protein 0.0116 0.0079 0.0066
Loa Loa (eye worm) hypothetical protein 0.0679 0.0945 0.0952
Echinococcus multilocularis snurportin 1 0.0281 0.0332 0.0319
Entamoeba histolytica serine/threonine protein kinase, putative 0.0103 0.0059 0.0284
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.023 0.0254 0.0241
Brugia malayi Carboxyl transferase domain containing protein 0.6335 0.9646 1
Brugia malayi RNA recognition motif domain containing protein 0.0116 0.0079 0.0082
Brugia malayi Lipoamide acyltransferase component of branched-chain alpha-keto aciddehydrogenase complex, mitochondrial precursor 0.023 0.0254 0.0264
Brugia malayi TAR-binding protein 0.0116 0.0079 0.0082
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.2501 0.3747 1
Leishmania major propionyl-coa carboxylase beta chain, putative 0.089 0.1269 0.1221
Brugia malayi MH1 domain containing protein 0.0083 0.0029 0.003
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0215 0.0231 0.0218
Echinococcus granulosus TGF beta signal transducer SmadC 0.0083 0.0029 0.0015
Leishmania major dihydrolipoamide acetyltransferase precursorlike protein 0.023 0.0254 0.0201
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0565 0.077 0.0757
Mycobacterium ulcerans glutaminase 0.0299 0.036 0.0303
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.089 0.1269 0.1257
Toxoplasma gondii carbamoylphosphate synthetase 0.0565 0.077 0.0719
Leishmania major dihydrolipoamide branched chain transacylase, putative 0.023 0.0254 0.0201
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.089 0.1269 0.1221
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0679 0.0945 0.0979
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.4751 0.7209 1
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.6565 1 1
Mycobacterium leprae Probable propionyl-CoA carboxylase beta chain 5 AccD5 (PCCASE) (PROPANOYL-COA:CARBON DIOXIDE LIGASE) 0.089 0.1269 0.2905
Schistosoma mansoni hypothetical protein 0.0281 0.0332 0.0319

Activities

No activities found for this compound.

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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