Detailed information for compound 1485570

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 510.597 | Formula: C29H35FN2O5
  • H donors: 2 H acceptors: 4 LogP: 3.18 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: OCCN(C(=O)C[C@@H]1C/C=C/CC[C@H](C(=O)OCCNC1=O)Cc1ccc(cc1)F)Cc1ccccc1
  • InChi: 1S/C29H35FN2O5/c30-26-13-11-22(12-14-26)19-25-10-6-2-5-9-24(28(35)31-15-18-37-29(25)36)20-27(34)32(16-17-33)21-23-7-3-1-4-8-23/h1-5,7-8,11-14,24-25,33H,6,9-10,15-21H2,(H,31,35)/b5-2+/t24-,25-/m0/s1
  • InChiKey: CHFYSNYKNVURIG-ZQBBXKIRSA-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 ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei unspecified product 0.4153 0.2477 0.2455
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.025 0.0115 0.5
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.6318 0.3786 1
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.2248 0.1324 0.1299
Toxoplasma gondii histone deacetylase HDAC1 0.0309 0.0151 0.0123
Trypanosoma brucei acetyl-CoA carboxylase 1.6586 1 1
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.2248 0.1324 0.2905
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.6318 0.3786 0.6112
Toxoplasma gondii dihydrolipoyllysine-residue succinyltransferase component of oxoglutarate dehydrogenase 0.0581 0.0315 0.0287
Loa Loa (eye worm) hypothetical protein 0.0581 0.0315 0.0327
Trypanosoma cruzi glutamine-dependent carbamoyl-phosphate synthetase, putative 0.1428 0.0828 0.13
Trypanosoma cruzi histone deacetylase, putative 0.0309 0.0151 0.0199
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.0581 0.0315 0.0287
Echinococcus granulosus Biotin lipoyl attachment 0.0581 0.0315 0.0287
Trypanosoma brucei glutamine hydrolysing (not ammonia-dependent) carbomoyl phosphate synthase, putative 0.1428 0.0828 0.0801
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.6318 0.3786 0.3769
Trypanosoma cruzi histone deacetylase, putative 0.0309 0.0151 0.0199
Toxoplasma gondii histone deacetylase HDAC3 0.025 0.0115 0.0086
Leishmania major histone deacetylase, putative 0.0309 0.0151 0.0037
Echinococcus multilocularis histone deacetylase 7 0.0309 0.0151 0.0123
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.2248 0.1324 0.1299
Brugia malayi histone deacetylase 11 0.0107 0.0028 0.003
Loa Loa (eye worm) histone deacetylase 3 0.025 0.0115 0.0119
Loa Loa (eye worm) hypothetical protein 0.0107 0.0028 0.003
Loa Loa (eye worm) histone deacetylase 1 0.025 0.0115 0.0119
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.6318 0.3786 0.3769
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.2248 0.1324 0.1299
Plasmodium falciparum dihydrolipoamide acyltransferase component E2 0.0581 0.0315 0.0282
Trypanosoma cruzi dihydrolipoamide branched chain transacylase, putative 0.0581 0.0315 0.0466
Brugia malayi Histone deacetylase 1 0.025 0.0115 0.0119
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.025 0.0115 0.5
Loa Loa (eye worm) histone deacetylase 11 0.0107 0.0028 0.003
Plasmodium falciparum carbamoyl phosphate synthetase 0.1428 0.0828 0.1003
Loa Loa (eye worm) hypothetical protein 0.0202 0.0086 0.0089
Toxoplasma gondii acetyl-coA carboxylase ACC2 1.6586 1 1
Trypanosoma brucei histone deacetylase, putative 0.0309 0.0151 0.0123
Mycobacterium ulcerans carbamoyl phosphate synthase large subunit 0.1428 0.0828 0.1476
Trichomonas vaginalis histone deacetylase, putative 0.025 0.0115 0.5
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.6318 0.3786 0.3769
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.6318 0.3786 1
Echinococcus multilocularis Biotin lipoyl attachment 0.0581 0.0315 0.0287
Brugia malayi Dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex, mitochondrial precursor, puta 0.0581 0.0315 0.0327
Trypanosoma cruzi histone deacetylase 1, putative 0.025 0.0115 0.014
Trypanosoma cruzi acetyl-CoA carboxylase 1.0268 0.6177 1
Leishmania major carboxylase, putative 0.6318 0.3786 0.3714
Trypanosoma cruzi histone deacetylase 1, putative 0.025 0.0115 0.014
Toxoplasma gondii pyruvate carboxylase 0.6318 0.3786 0.3769
Brugia malayi Histone deacetylase family protein 0.0309 0.0151 0.0156
Toxoplasma gondii acetyl-CoA carboxylase ACC1 1.6586 1 1
Schistosoma mansoni dihydrolipoamide S-acetyltransferase 0.0581 0.0315 0.0287
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.0581 0.0315 0.0287
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.2248 0.1324 0.2905
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.2248 0.1324 0.2905
Toxoplasma gondii 2-oxo acid dehydrogenases acyltransferase (catalytic domain) domain-containing protein 0.0581 0.0315 0.0287
Trypanosoma cruzi dihydrolipoamide acetyltransferase precursor, putative 0.0581 0.0315 0.0466
Leishmania major dihydrolipoamide acetyltransferase precursor, putative 0.0581 0.0315 0.0203
Echinococcus granulosus histone deacetylase 1 0.025 0.0115 0.0086
Echinococcus multilocularis histone deacetylase 3 0.025 0.0115 0.0086
Schistosoma mansoni histone deacetylase 0.025 0.0115 0.0086
Chlamydia trachomatis biotin carboxylase 0.5737 0.3435 1
Brugia malayi Lipoamide acyltransferase component of branched-chain alpha-keto aciddehydrogenase complex, mitochondrial precursor 0.0581 0.0315 0.0327
Trypanosoma cruzi histone deacetylase, putative 0.0309 0.0151 0.0199
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.2248 0.1324 0.1299
Echinococcus granulosus histone deacetylase 0.0309 0.0151 0.0123
Trichomonas vaginalis histone deacetylase, putative 0.025 0.0115 0.5
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.6318 0.3786 1
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.6318 0.3786 1
Chlamydia trachomatis acetyl-coenzyme A carboxylase carboxyl transferase subunit beta 0.2248 0.1324 0.3233
Plasmodium vivax dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex, putative 0.0581 0.0315 0.0398
Echinococcus granulosus histone deacetylase 6 0.0309 0.0151 0.0123
Echinococcus multilocularis histone deacetylase 6 0.0309 0.0151 0.0123
Brugia malayi Histone deacetylase family protein 0.0309 0.0151 0.0156
Toxoplasma gondii dihydrolipoamide acyltransferase, putative 0.0581 0.0315 0.0287
Echinococcus granulosus histone deacetylase 6 0.0316 0.0155 0.0127
Schistosoma mansoni acetyl-CoA carboxylase 1.6586 1 1
Loa Loa (eye worm) histone deacetylase 7A 0.0309 0.0151 0.0156
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.6318 0.3786 0.3769
Mycobacterium tuberculosis Probable propionyl-CoA carboxylase beta chain 5 AccD5 (pccase) (propanoyl-CoA:carbon dioxide ligase) 0.2248 0.1324 0.2905
Trypanosoma cruzi dihydrolipoamide acetyltransferase, putative 0.0581 0.0315 0.0466
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.0556 0.0529
Onchocerca volvulus Histone deacetylase 10 homolog 0.0107 0.0028 0.5
Trypanosoma brucei dihydrolipoamide branched chain transacylase, putative 0.0581 0.0315 0.0287
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.6318 0.3786 0.3769
Echinococcus multilocularis histone deacetylase 6 0.0316 0.0155 0.0127
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.0051 0.0053
Entamoeba histolytica acetyl-coA carboxylase, putative 0.2829 0.1675 1
Toxoplasma gondii biotin-requiring enzyme domain-containing protein 0.0581 0.0315 0.0287
Trypanosoma brucei histone deacetylase 1 0.025 0.0115 0.0086
Schistosoma mansoni histone deacetylase hda2 0.0316 0.0155 0.0127
Trichomonas vaginalis histone deacetylase, putative 0.025 0.0115 0.5
Plasmodium vivax histone deacetylase, putative 0.0309 0.0151 0.017
Echinococcus granulosus histone deacetylase 6 0.0309 0.0151 0.0123
Echinococcus granulosus histone deacetylase 7 0.0309 0.0151 0.0123
Trypanosoma cruzi glutamine dependent carbamoyl-phosphate synthase, putative 0.1428 0.0828 0.13
Loa Loa (eye worm) hypothetical protein 0.0581 0.0315 0.0327
Wolbachia endosymbiont of Brugia malayi carbamoyl phosphate synthase large subunit 0.1428 0.0828 0.1476
Echinococcus granulosus histone deacetylase 3 0.025 0.0115 0.0086
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.6318 0.3786 1
Mycobacterium ulcerans pyruvate carboxylase 0.6318 0.3786 1
Leishmania major propionyl-coa carboxylase beta chain, putative 0.2248 0.1324 0.1223
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.025 0.0115 0.5
Mycobacterium tuberculosis Acetyl/propionyl-CoA carboxylase (beta subunit) AccD6 0.2248 0.1324 0.2905
Trypanosoma brucei histone deacetylase 4 0.0309 0.0151 0.0123
Echinococcus multilocularis histone deacetylase 6 0.0309 0.0151 0.0123
Echinococcus multilocularis dihydrolipoyllysine residue succinyltransferase 0.0581 0.0315 0.0287
Schistosoma mansoni pyruvate carboxylase 0.6318 0.3786 0.3769
Brugia malayi dihydrolipoamide S-acetyltransferase precursor, putative 0.0581 0.0315 0.0327
Plasmodium vivax histone deacetylase 2, putative 0.0309 0.0151 0.017
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.6318 0.3786 1
Trichomonas vaginalis histone deacetylase, putative 0.025 0.0115 0.5
Leishmania major carbamoyl-phosphate synthase, putative 0.1428 0.0828 0.0721
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.2248 0.1324 0.2106
Toxoplasma gondii carbamoylphosphate synthetase 0.1428 0.0828 0.0801
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 1.2003 0.7227 1
Schistosoma mansoni dihydrolipoamide succinyltransferase component of 2-oxoglutarate dehydrogenase 0.0581 0.0315 0.0287
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.2248 0.1324 0.1223
Loa Loa (eye worm) carboxyl transferase domain-containing protein 1.6005 0.9648 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.6318 0.3786 0.3769
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 1.6586 1 1
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.2248 0.1324 0.2106
Plasmodium vivax histone deacetylase 1, putative 0.025 0.0115 0.012
Trypanosoma cruzi 2-oxoglutarate dehydrogenase, E2 component, dihydrolipoamide succinyltransferase, putative 0.0581 0.0315 0.0466
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.2248 0.1324 0.2905
Brugia malayi histone deacetylase 3 (HD3) 0.025 0.0115 0.0119
Plasmodium vivax carbamoyl phosphate synthetase, putative 0.1428 0.0828 0.111
Schistosoma mansoni histone deacetylase 0.025 0.0115 0.0086
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.2248 0.1324 0.1299
Plasmodium falciparum histone deacetylase, putative 0.0309 0.0151 0.0051
Trypanosoma brucei dihydrolipoamide acetyltransferase E2 subunit, putative 0.0581 0.0315 0.0287
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.6318 0.3786 1
Echinococcus multilocularis histone deacetylase 0.0309 0.0151 0.0123
Loa Loa (eye worm) hypothetical protein 0.025 0.0115 0.0119
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.6318 0.3786 0.6112
Trypanosoma cruzi dihydrolipoamide branched chain transacylase, putative 0.0581 0.0315 0.0466
Echinococcus granulosus dihydrolipoyllysine residue succinyltransferase 0.0581 0.0315 0.0287
Plasmodium falciparum histone deacetylase 2 0.0309 0.0151 0.0051
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.0051 0.0053
Plasmodium falciparum dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex 0.0581 0.0315 0.0282
Echinococcus multilocularis histone deacetylase 1 0.025 0.0115 0.0086
Schistosoma mansoni histone deacetylase 4 5 0.0309 0.0151 0.0123
Trypanosoma brucei 2-oxoglutarate dehydrogenase E2 component, putative 0.0581 0.0315 0.0287
Leishmania major dihydrolipoamide branched chain transacylase, putative 0.0581 0.0315 0.0203
Brugia malayi histone deacetylase 1 (HD1) 0.025 0.0115 0.0119
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E2 0.0581 0.0315 0.0287
Schistosoma mansoni carbamoyl-phosphate synthetase 0.1428 0.0828 0.0801
Loa Loa (eye worm) hypothetical protein 0.0209 0.009 0.0093
Plasmodium vivax lipoamide acyltransferase component of branched-chain alpha-keto acid dehydrogenase complex, putative 0.0581 0.0315 0.0398
Loa Loa (eye worm) histone deacetylase 0.0309 0.0151 0.0156
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.2248 0.1324 0.2106
Trypanosoma brucei histone deacetylase 3 0.0309 0.0151 0.0123
Treponema pallidum pyruvate carboxylase subunit B 0.0581 0.0315 0.5
Trypanosoma cruzi 2-oxoglutarate dehydrogenase, E2 component, dihydrolipoamide succinyltransferase, putative 0.0581 0.0315 0.0466
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.2829 0.1675 1
Toxoplasma gondii histone deacetylase HDAC2 0.025 0.0115 0.0086
Echinococcus multilocularis dihydrolipoyllysine residue acetyltransferase 0.0581 0.0315 0.0287
Plasmodium falciparum lipoamide acyltransferase component of branched-chain alpha-keto acid dehydrogenase complex 0.0581 0.0315 0.0282
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.2248 0.1324 0.2905
Brugia malayi MH2 domain containing protein 0.0144 0.0051 0.0053
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.2248 0.1324 0.2905
Echinococcus granulosus dihydrolipoyllysine residue acetyltransferase 0.0581 0.0315 0.0287
Loa Loa (eye worm) hypothetical protein 0.0581 0.0315 0.0327
Leishmania major dihydrolipoamide acetyltransferase precursorlike protein 0.0581 0.0315 0.0203
Schistosoma mansoni carbamoyl-phosphate synthetase 0.1428 0.0828 0.0801
Mycobacterium leprae ACETYL/PROPIONYL-CoA CARBOXYLASE (BETA SUBUNIT) ACCD6 0.2248 0.1324 0.2905
Leishmania major 2-oxoglutarate dehydrogenase, E2 component, dihydrolipoamide succinyltransferase, putative 0.0581 0.0315 0.0203
Schistosoma mansoni aspartate carbamoyltransferase 0.1428 0.0828 0.0801
Mycobacterium leprae Probable propyonyl-CoA carboxylase beta chain 4 AccD4 (Pccase) 0.2248 0.1324 0.2905
Mycobacterium leprae Probable propionyl-CoA carboxylase beta chain 5 AccD5 (PCCASE) (PROPANOYL-COA:CARBON DIOXIDE LIGASE) 0.2248 0.1324 0.2905
Leishmania major acetyl-CoA carboxylase, putative 1.6586 1 1
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 1.2003 0.7227 1
Trypanosoma brucei pyruvate dehydrogenase complex E3 binding protein, putative 0.0581 0.0315 0.0287
Brugia malayi Carboxyl transferase domain containing protein 1.6005 0.9648 1
Trypanosoma cruzi dihydrolipoamide acetyltransferase precursor, putative 0.0581 0.0315 0.0466
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.6318 0.3786 0.3714
Trichomonas vaginalis histone deacetylase, putative 0.025 0.0115 0.5
Leishmania major histone deacetylase, putative 0.0309 0.0151 0.0037
Trichomonas vaginalis histone deacetylase, putative 0.025 0.0115 0.5
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.2248 0.1324 0.2905
Schistosoma mansoni histone deacetylase 4 5 0.0309 0.0151 0.0123

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.1577 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 2.8184 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 14.1254 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 70.7946 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
Homo sapiens 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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