Detailed information for compound 1653829

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 540.721 | Formula: C28H40N6O3S
  • H donors: 2 H acceptors: 4 LogP: 3.62 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCNC(=O)Nc1sc2c(c1C(=O)N1CCC(CC1)N1CCC[C@@]3(C1)CCN(C3=O)C(C)C)ccc(n2)C
  • InChi: 1S/C28H40N6O3S/c1-5-29-27(37)31-24-22(21-8-7-19(4)30-23(21)38-24)25(35)32-14-9-20(10-15-32)33-13-6-11-28(17-33)12-16-34(18(2)3)26(28)36/h7-8,18,20H,5-6,9-17H2,1-4H3,(H2,29,31,37)/t28-/m0/s1
  • InChiKey: LIZCFBCVBWOYFX-NDEPHWFRSA-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 acetyl-CoA carboxylase beta Starlite/ChEMBL References
Homo sapiens acetyl-CoA carboxylase alpha Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum hypothetical protein Get druggable targets OG5_127493 All targets in OG5_127493
Neospora caninum hypothetical protein Get druggable targets OG5_127493 All targets in OG5_127493
Brugia malayi Carboxyl transferase domain containing protein Get druggable targets OG5_127493 All targets in OG5_127493
Trypanosoma brucei gambiense acetyl-CoA carboxylase, putative Get druggable targets OG5_127493 All targets in OG5_127493
Plasmodium knowlesi biotin carboxylase subunit of acetyl CoA carboxylase, putative Get druggable targets OG5_127493 All targets in OG5_127493
Cryptosporidium parvum acetyl-CoA carboxylase like biotin dependent carboxylase involved in fatty acid biosynthesis Get druggable targets OG5_127493 All targets in OG5_127493
Plasmodium berghei biotin carboxylase subunit of acetyl CoA carboxylase, putative Get druggable targets OG5_127493 All targets in OG5_127493
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 Get druggable targets OG5_127493 All targets in OG5_127493
Toxoplasma gondii acetyl-CoA carboxylase ACC1 Get druggable targets OG5_127493 All targets in OG5_127493
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative Get druggable targets OG5_127493 All targets in OG5_127493
Candida albicans acetyl-CoA carboxylase Get druggable targets OG5_127493 All targets in OG5_127493
Schistosoma mansoni acetyl-CoA carboxylase Get druggable targets OG5_127493 All targets in OG5_127493
Cryptosporidium hominis acetyl-CoA carboxylase 2 Get druggable targets OG5_127493 All targets in OG5_127493
Leishmania donovani acetyl-CoA carboxylase Get druggable targets OG5_127493 All targets in OG5_127493
Trypanosoma congolense acetyl-CoA carboxylase Get druggable targets OG5_127493 All targets in OG5_127493
Neospora caninum hypothetical protein Get druggable targets OG5_127493 All targets in OG5_127493
Schistosoma japonicum Acetyl-CoA carboxylase, putative Get druggable targets OG5_127493 All targets in OG5_127493
Leishmania major acetyl-CoA carboxylase, putative Get druggable targets OG5_127493 All targets in OG5_127493
Trypanosoma congolense acetyl-CoA carboxylase Get druggable targets OG5_127493 All targets in OG5_127493
Loa Loa (eye worm) carboxyl transferase domain-containing protein Get druggable targets OG5_127493 All targets in OG5_127493
Schistosoma japonicum Acetyl-CoA carboxylase, putative Get druggable targets OG5_127493 All targets in OG5_127493
Schistosoma japonicum ko:K01961 acetyl-CoA carboxylase [EC6.4.1.2], putative Get druggable targets OG5_127493 All targets in OG5_127493
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative Get druggable targets OG5_127493 All targets in OG5_127493
Echinococcus granulosus acetyl coenzyme A carboxylase 1 Get druggable targets OG5_127493 All targets in OG5_127493
Schistosoma japonicum ko:K01946 biotin carboxylase [EC6.3.4.14], putative Get druggable targets OG5_127493 All targets in OG5_127493
Trypanosoma brucei acetyl-CoA carboxylase Get druggable targets OG5_127493 All targets in OG5_127493
Trypanosoma cruzi acetyl-CoA carboxylase Get druggable targets OG5_127493 All targets in OG5_127493
Leishmania braziliensis acetyl-CoA carboxylase, putative Get druggable targets OG5_127493 All targets in OG5_127493
Plasmodium yoelii acetyl-CoA carboxylase 1 precursor-related Get druggable targets OG5_127493 All targets in OG5_127493
Leishmania mexicana acetyl-CoA carboxylase, putative Get druggable targets OG5_127493 All targets in OG5_127493
Leishmania infantum acetyl-CoA carboxylase, putative Get druggable targets OG5_127493 All targets in OG5_127493
Toxoplasma gondii acetyl-coA carboxylase ACC2 Get druggable targets OG5_127493 All targets in OG5_127493

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
Schistosoma mansoni cpg binding protein 0.003 0.0969 0.0845
Giardia lamblia Hypothetical protein 0.0115 0.5386 1
Schistosoma mansoni methyl-cpg binding protein mbd 0.0016 0.0223 0.0087
Leishmania major carboxylase, putative 0.0077 0.3428 0.3338
Mycobacterium ulcerans pyruvate carboxylase 0.0077 0.3428 1
Brugia malayi CXXC zinc finger family protein 0.0027 0.0795 0.0735
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0017 0.0253 0.023
Echinococcus granulosus methyl CpG binding domain protein 2 0.0016 0.0223 0.0199
Trypanosoma cruzi acetyl-CoA carboxylase 0.0126 0.5957 1
Trypanosoma brucei histone chaperone ASF1A 0.0115 0.5386 0.5322
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0027 0.0824 0.1676
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0077 0.3428 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0253 0.0263
Schistosoma mansoni aldehyde dehydrogenase 0.0057 0.2366 0.2261
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0043 0.1631 0.1611
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0077 0.3428 0.3338
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0043 0.1631 0.1612
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0057 0.2366 0.2348
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0027 0.0824 0.1676
Chlamydia trachomatis biotin carboxylase 0.007 0.3057 1
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0077 0.3428 1
Trypanosoma cruzi histone chaperone ASF1B 0.0042 0.1571 0.2465
Schistosoma mansoni cpg binding protein 0.003 0.0969 0.0845
Echinococcus multilocularis zinc finger protein 0.002 0.0427 0.0404
Schistosoma mansoni lamin 0.0025 0.0709 0.0581
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0027 0.0824 0.1181
Schistosoma mansoni acetyl-CoA carboxylase 0.0203 1 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0077 0.3428 0.3338
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0027 0.0824 0.1676
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0077 0.3428 0.3338
Schistosoma mansoni aspartate carbamoyltransferase 0.0017 0.0299 0.0165
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0027 0.0824 0.1676
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0027 0.0824 0.1181
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0077 0.3428 0.3412
Loa Loa (eye worm) intermediate filament protein 0.0025 0.0709 0.0737
Onchocerca volvulus 0.0115 0.5386 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0057 0.2376 0.2271
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0043 0.1631 0.1515
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0057 0.2366 0.2261
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0077 0.3428 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0043 0.1631 0.1611
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0023 0.0572 0.055
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0043 0.1631 0.1515
Loa Loa (eye worm) hypothetical protein 0.0066 0.2857 0.2968
Echinococcus granulosus intermediate filament protein 0.0025 0.0709 0.0687
Brugia malayi Carboxyl transferase domain containing protein 0.0196 0.9628 1
Echinococcus granulosus fetal alzheimer antigen falz 0.0023 0.0572 0.055
Trypanosoma cruzi glutamine-dependent carbamoyl-phosphate synthetase, putative 0.0017 0.0299 0.028
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0147 0.7067 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0043 0.1631 0.1694
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0034 0.1149 0.1128
Brugia malayi Intermediate filament tail domain containing protein 0.0025 0.0709 0.0645
Echinococcus granulosus cpg binding protein 0.003 0.0969 0.0948
Brugia malayi intermediate filament protein 0.0025 0.0709 0.0645
Schistosoma mansoni hypothetical protein 0.0019 0.0398 0.0266
Mycobacterium ulcerans aldehyde dehydrogenase 0.0057 0.2366 0.6606
Schistosoma mansoni pyruvate carboxylase 0.0077 0.3428 0.3338
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0034 0.1149 0.1128
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0077 0.3428 0.3338
Loa Loa (eye worm) hypothetical protein 0.0012 0.0024 0.0025
Schistosoma mansoni methyl-cpg binding protein mbd 0.0016 0.0223 0.0087
Brugia malayi Bromodomain containing protein 0.0072 0.3148 0.3203
Loa Loa (eye worm) hypothetical protein 0.0025 0.0685 0.0712
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0058 0.2397 0.2378
Echinococcus multilocularis musashi 0.0025 0.0709 0.0687
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0016 0.0223 0.0199
Schistosoma mansoni lamin 0.0025 0.0709 0.0581
Toxoplasma gondii histone lysine methyltransferase SET1 0.0053 0.2173 0.1932
Echinococcus multilocularis lamin 0.0025 0.0709 0.0687
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0077 0.3428 0.3412
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0077 0.3428 1
Schistosoma mansoni cpg binding protein 0.0027 0.0795 0.0668
Trypanosoma cruzi histone chaperone ASF1A 0.0115 0.5386 0.9019
Leishmania major anti-silencing protein asf 1-like protein 0.0115 0.5386 0.5322
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.0203 1 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0027 0.0795 0.0826
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0025 0.0709 0.0737
Echinococcus granulosus lamin 0.0025 0.0709 0.0687
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0077 0.3428 0.5656
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.0027 0.0824 0.0801
Schistosoma mansoni intermediate filament proteins 0.0025 0.0709 0.0581
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0027 0.0824 0.0697
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0057 0.2366 0.2348
Trypanosoma brucei glutamine hydrolysing (not ammonia-dependent) carbomoyl phosphate synthase, putative 0.0017 0.0299 0.0165
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0027 0.0824 0.0697
Schistosoma mansoni bromodomain containing protein 0.0061 0.2573 0.247
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.0203 1 1
Brugia malayi Anti-silencing protein, ASF1-like containing protein 0.0115 0.5386 0.555
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.0095 0.0098
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0077 0.3428 0.5656
Leishmania major anti-silencing protein a-like protein 0.0042 0.1571 0.1455
Brugia malayi Bromodomain containing protein 0.0036 0.1266 0.1228
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.0196 0.9628 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0057 0.2366 0.5923
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0147 0.7067 1
Trichomonas vaginalis anti-silencing protein, putative 0.0115 0.5386 0.5
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0077 0.3428 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0043 0.1631 0.1515
Toxoplasma gondii aldehyde dehydrogenase 0.0057 0.2366 0.2131
Loa Loa (eye worm) PHD-finger family protein 0.0019 0.0398 0.0414
Toxoplasma gondii pyruvate carboxylase 0.0077 0.3428 0.3226
Onchocerca volvulus 0.0027 0.0795 0.0184
Plasmodium falciparum histone chaperone ASF1, putative 0.0115 0.5386 0.7516
Schistosoma mansoni anti-silencing protein 0.0115 0.5386 0.5322
Loa Loa (eye worm) hypothetical protein 0.0038 0.1385 0.1439
Mycobacterium ulcerans aldehyde dehydrogenase 0.0057 0.2366 0.6606
Trypanosoma brucei histone chaperone ASF1B 0.0042 0.1571 0.1455
Loa Loa (eye worm) bromodomain containing protein 0.0017 0.0253 0.0262
Trypanosoma brucei acetyl-CoA carboxylase 0.0203 1 1
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.0203 1 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.1269 0.1318
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0043 0.1631 0.1611
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0077 0.3428 1
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.0027 0.0824 0.0801
Trypanosoma brucei unspecified product 0.0051 0.2043 0.1933
Trypanosoma cruzi glutamine dependent carbamoyl-phosphate synthase, putative 0.0017 0.0299 0.028
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0027 0.0824 0.1181
Schistosoma mansoni zinc finger protein 0.002 0.0427 0.0294
Mycobacterium ulcerans aldehyde dehydrogenase 0.0057 0.2366 0.6606
Loa Loa (eye worm) anti-silencing protein 0.0115 0.5386 0.5594
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0017 0.0253 0.0119
Echinococcus granulosus histone chaperone asf1 b 0.0115 0.5386 0.5375
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0017 0.0253 0.0119
Echinococcus multilocularis cpg binding protein 0.003 0.0969 0.0948
Echinococcus granulosus histone lysine methyltransferase setb 0.0017 0.0253 0.023
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0027 0.0824 0.1676
Echinococcus multilocularis lamin dm0 0.0025 0.0709 0.0687
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0017 0.0299 0.0165
Echinococcus multilocularis histone chaperone asf1 b 0.0115 0.5386 0.5375
Loa Loa (eye worm) hypothetical protein 0.0025 0.0709 0.0737
Leishmania major carbamoyl-phosphate synthase, putative 0.0017 0.0299 0.0165
Loa Loa (eye worm) hypothetical protein 0.0042 0.156 0.162
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0077 0.3428 1
Trypanosoma cruzi Anti-silencing function protein 1 homolog B 0.0042 0.1571 0.2465
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0027 0.0824 0.0541
Echinococcus granulosus lamin dm0 0.0025 0.0709 0.0687
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0027 0.0824 0.1676
Trypanosoma cruzi Anti-silencing function protein 1 homolog A 0.0115 0.5386 0.9019
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0017 0.0299 0.0165
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0058 0.2397 0.2378
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0043 0.1631 0.1611
Toxoplasma gondii anti-silencing protein, ASF1 family protein 0.0115 0.5386 0.5244
Schistosoma mansoni aldehyde dehydrogenase 0.0057 0.2366 0.2261
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0023 0.0572 0.0442
Entamoeba histolytica anti-silencing protein, putative 0.0115 0.5386 1
Leishmania major acetyl-CoA carboxylase, putative 0.0203 1 1
Brugia malayi PHD-finger family protein 0.0025 0.0689 0.0623
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0027 0.0824 0.0697
Echinococcus granulosus zinc finger protein 0.002 0.0427 0.0404
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0027 0.0824 0.0697
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0027 0.0824 0.1676
Plasmodium vivax histone chaperone ASF1, putative 0.0115 0.5386 0.7516
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0077 0.3428 0.3338

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 9 nM Inhibition of human ACC2 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay ChEMBL. 22560583
IC50 (binding) = 93 nM Inhibition of human ACC1 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay ChEMBL. 22560583

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

1 literature reference was collected for this gene.

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