Detailed information for compound 1611281

Basic information

Technical information
  • TDR Targets ID: 1611281
  • Name: (6aS)-3-[2-[4-[2-[[(6aS)-2-methoxy-11-oxo-6a, 7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiaze pin-3-yl]oxy]ethyl]piperazin-1-yl]ethoxy]-2-m ethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4] benzodiazepin-11-one
  • MW: 630.734 | Formula: C34H42N6O6
  • H donors: 0 H acceptors: 2 LogP: 1.8 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc2c(cc1OCCN1CCN(CC1)CCOc1cc3N=C[C@H]4N(C(=O)c3cc1OC)CCC4)N=C[C@H]1N(C2=O)CCC1
  • InChi: 1S/C34H42N6O6/c1-43-29-17-25-27(35-21-23-5-3-7-39(23)33(25)41)19-31(29)45-15-13-37-9-11-38(12-10-37)14-16-46-32-20-28-26(18-30(32)44-2)34(42)40-8-4-6-24(40)22-36-28/h17-24H,3-16H2,1-2H3/t23-,24-/m0/s1
  • InChiKey: QHWCTOMQZWBPJU-ZEQRLZLVSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (6aS)-3-[2-[4-[2-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl]-1-piperazinyl]ethoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
  • (6aS)-3-[2-[4-[2-[[(6aS)-11-keto-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl]piperazin-1-yl]ethoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
  • NSC723733
  • 7-methoxy-8-[2-(4-{2-[7-methoxy-5-oxo-(11aS)-2,3,5,11a-tetra hydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-8-yloxyl]ethyl} hexahydro-1-pyrazinyl)ethoxy]-(11aS)-2,3,5,11a-tetrahydro-1H -benzo[e]pyrrolo[1,2-a][1,4]diazepin-5-one

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
Trypanosoma cruzi dihydrolipoamide acetyltransferase precursor, putative 0.0226 0.0317 0.0514
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.0226 0.0317 0.0316
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.246 0.3788 1
Schistosoma mansoni dihydrolipoamide S-acetyltransferase 0.0226 0.0317 0.0316
Brugia malayi MH2 domain containing protein 0.0104 0.0127 0.0132
Entamoeba histolytica acetyl-coA carboxylase, putative 0.1101 0.1677 1
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E2 0.0226 0.0317 0.0317
Loa Loa (eye worm) MH2 domain-containing protein 0.0104 0.0127 0.0132
Loa Loa (eye worm) hypothetical protein 0.0022 0.0001 0.0001
Onchocerca volvulus 0.0023 0.0001 0.5
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.0226 0.0317 0.0316
Plasmodium falciparum carbamoyl phosphate synthetase 0.0556 0.083 0.1148
Schistosoma mansoni aspartate carbamoyltransferase 0.0556 0.083 0.0829
Mycobacterium leprae Probable propyonyl-CoA carboxylase beta chain 4 AccD4 (Pccase) 0.0875 0.1326 0.2905
Leishmania major carboxylase, putative 0.246 0.3788 0.3788
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0023 0.0001 0.0001
Toxoplasma gondii biotin-requiring enzyme domain-containing protein 0.0226 0.0317 0.0317
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0057 0.0055 0.0054
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.246 0.3788 0.3787
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0057 0.0055 0.0057
Loa Loa (eye worm) intermediate filament protein 0.0023 0.0001 0.0001
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0875 0.1326 0.1326
Trypanosoma brucei dihydrolipoamide branched chain transacylase, putative 0.0226 0.0317 0.0317
Trypanosoma cruzi dihydrolipoamide branched chain transacylase, putative 0.0226 0.0317 0.0514
Trypanosoma brucei acetyl-CoA carboxylase 0.6458 1 1
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0057 0.0055 0.0055
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0057 0.0055 0.0089
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.0875 0.1326 0.1325
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.246 0.3788 1
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.246 0.3788 0.3788
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.246 0.3788 0.3787
Trypanosoma cruzi acetyl-CoA carboxylase 0.3998 0.6178 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.246 0.3788 0.3788
Loa Loa (eye worm) hypothetical protein 0.0226 0.0317 0.0329
Plasmodium falciparum dihydrolipoamide acyltransferase component E2 0.0226 0.0317 0.0439
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.246 0.3788 0.6131
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0875 0.1326 0.2905
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0875 0.1326 0.2905
Leishmania major dihydrolipoamide acetyltransferase precursorlike protein 0.0226 0.0317 0.0317
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.6458 1 1
Echinococcus granulosus dihydrolipoyllysine residue acetyltransferase 0.0226 0.0317 0.0316
Trypanosoma cruzi 2-oxoglutarate dehydrogenase, E2 component, dihydrolipoamide succinyltransferase, putative 0.0226 0.0317 0.0514
Toxoplasma gondii dihydrolipoamide acyltransferase, putative 0.0226 0.0317 0.0317
Leishmania major dihydrolipoamide branched chain transacylase, putative 0.0226 0.0317 0.0317
Chlamydia trachomatis biotin carboxylase 0.2234 0.3437 1
Toxoplasma gondii 2-oxo acid dehydrogenases acyltransferase (catalytic domain) domain-containing protein 0.0226 0.0317 0.0317
Echinococcus granulosus transcription factor Dp 1 0.0033 0.0018 0.0016
Trypanosoma brucei unspecified product 0.1617 0.2479 0.2479
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0875 0.1326 0.2905
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.246 0.3788 0.3787
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.6458 1 1
Chlamydia trachomatis acetyl-coenzyme A carboxylase carboxyl transferase subunit beta 0.0875 0.1326 0.3233
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.246 0.3788 0.3788
Echinococcus multilocularis Biotin lipoyl attachment 0.0226 0.0317 0.0316
Echinococcus granulosus Biotin lipoyl attachment 0.0226 0.0317 0.0316
Loa Loa (eye worm) hypothetical protein 0.0226 0.0317 0.0329
Plasmodium vivax carbamoyl phosphate synthetase, putative 0.0556 0.083 0.1148
Trypanosoma cruzi glutamine-dependent carbamoyl-phosphate synthetase, putative 0.0556 0.083 0.1343
Brugia malayi intermediate filament protein 0.0023 0.0001 0.0001
Onchocerca volvulus 0.0023 0.0001 0.5
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0057 0.0055 0.0055
Brugia malayi Intermediate filament tail domain containing protein 0.0023 0.0001 0.0001
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.246 0.3788 1
Mycobacterium leprae Probable propionyl-CoA carboxylase beta chain 5 AccD5 (PCCASE) (PROPANOYL-COA:CARBON DIOXIDE LIGASE) 0.0875 0.1326 0.2905
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.246 0.3788 1
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0875 0.1326 0.2905
Toxoplasma gondii dihydrolipoyllysine-residue succinyltransferase component of oxoglutarate dehydrogenase 0.0226 0.0317 0.0317
Trypanosoma cruzi dihydrolipoamide acetyltransferase precursor, putative 0.0226 0.0317 0.0514
Leishmania major acetyl-CoA carboxylase, putative 0.6458 1 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0001 0.0001
Trypanosoma cruzi glutamine dependent carbamoyl-phosphate synthase, putative 0.0556 0.083 0.1343
Trypanosoma brucei glutamine hydrolysing (not ammonia-dependent) carbomoyl phosphate synthase, putative 0.0556 0.083 0.083
Mycobacterium tuberculosis Acetyl/propionyl-CoA carboxylase (beta subunit) AccD6 0.0875 0.1326 0.2905
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0556 0.083 0.0829
Brugia malayi Lipoamide acyltransferase component of branched-chain alpha-keto aciddehydrogenase complex, mitochondrial precursor 0.0226 0.0317 0.0329
Echinococcus multilocularis dihydrolipoyllysine residue acetyltransferase 0.0226 0.0317 0.0316
Trypanosoma brucei pyruvate dehydrogenase complex E3 binding protein, putative 0.0226 0.0317 0.0317
Leishmania major carbamoyl-phosphate synthase, putative 0.0556 0.083 0.083
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0875 0.1326 0.1326
Trypanosoma cruzi 2-oxoglutarate dehydrogenase, E2 component, dihydrolipoamide succinyltransferase, putative 0.0226 0.0317 0.0514
Trypanosoma brucei dihydrolipoamide acetyltransferase E2 subunit, putative 0.0226 0.0317 0.0317
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.6458 1 1
Mycobacterium tuberculosis Probable propionyl-CoA carboxylase beta chain 5 AccD5 (pccase) (propanoyl-CoA:carbon dioxide ligase) 0.0875 0.1326 0.2905
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.4674 0.7227 1
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.246 0.3788 0.3787
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0057 0.0055 0.0089
Brugia malayi Carboxyl transferase domain containing protein 0.6232 0.9649 1
Trypanosoma cruzi dihydrolipoamide branched chain transacylase, putative 0.0226 0.0317 0.0514
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0875 0.1326 0.2146
Plasmodium vivax dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex, putative 0.0226 0.0317 0.0439
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0057 0.0055 0.0057
Plasmodium falciparum lipoamide acyltransferase component of branched-chain alpha-keto acid dehydrogenase complex 0.0226 0.0317 0.0439
Echinococcus multilocularis dihydrolipoyllysine residue succinyltransferase 0.0226 0.0317 0.0316
Loa Loa (eye worm) transcription factor SMAD2 0.0104 0.0127 0.0132
Brugia malayi Dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex, mitochondrial precursor, puta 0.0226 0.0317 0.0329
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0556 0.083 0.0829
Treponema pallidum pyruvate carboxylase subunit B 0.0226 0.0317 0.5
Echinococcus multilocularis transcription factor Dp 1 0.0033 0.0018 0.0016
Mycobacterium leprae ACETYL/PROPIONYL-CoA CARBOXYLASE (BETA SUBUNIT) ACCD6 0.0875 0.1326 0.2905
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.1101 0.1677 0.5
Trypanosoma cruzi dihydrolipoamide acetyltransferase, putative 0.0226 0.0317 0.0514
Plasmodium vivax lipoamide acyltransferase component of branched-chain alpha-keto acid dehydrogenase complex, putative 0.0226 0.0317 0.0439
Brugia malayi dihydrolipoamide S-acetyltransferase precursor, putative 0.0226 0.0317 0.0329
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0875 0.1326 0.2905
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0875 0.1326 0.2146
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0875 0.1326 0.2146
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.6232 0.9649 1
Toxoplasma gondii pyruvate carboxylase 0.246 0.3788 0.3788
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0875 0.1326 0.1326
Schistosoma mansoni acetyl-CoA carboxylase 0.6458 1 1
Leishmania major dihydrolipoamide acetyltransferase precursor, putative 0.0226 0.0317 0.0317
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0875 0.1326 0.1326
Mycobacterium ulcerans carbamoyl phosphate synthase large subunit 0.0556 0.083 0.1476
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0875 0.1326 0.1325
Plasmodium falciparum dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex 0.0226 0.0317 0.0439
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.246 0.3788 0.6131
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.246 0.3788 1
Echinococcus granulosus dihydrolipoyllysine residue succinyltransferase 0.0226 0.0317 0.0316
Leishmania major 2-oxoglutarate dehydrogenase, E2 component, dihydrolipoamide succinyltransferase, putative 0.0226 0.0317 0.0317
Mycobacterium ulcerans pyruvate carboxylase 0.246 0.3788 1
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.246 0.3788 1
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0875 0.1326 0.2905
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.0875 0.1326 0.1325
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0057 0.0055 0.0054
Trypanosoma brucei 2-oxoglutarate dehydrogenase E2 component, putative 0.0226 0.0317 0.0317
Schistosoma mansoni dihydrolipoamide succinyltransferase component of 2-oxoglutarate dehydrogenase 0.0226 0.0317 0.0316
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0057 0.0055 0.0054
Schistosoma mansoni pyruvate carboxylase 0.246 0.3788 0.3787
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.246 0.3788 1
Wolbachia endosymbiont of Brugia malayi carbamoyl phosphate synthase large subunit 0.0556 0.083 0.1476
Toxoplasma gondii carbamoylphosphate synthetase 0.0556 0.083 0.083
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0875 0.1326 0.2905
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.4674 0.7227 1
Loa Loa (eye worm) hypothetical protein 0.0226 0.0317 0.0329

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -6.043 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.367 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.039 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.024 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.99 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.767 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.75 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.446 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.426 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.408 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) 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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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