Detailed information for compound 1771405

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 434.534 | Formula: C24H30N6O2
  • H donors: 2 H acceptors: 4 LogP: 2.69 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1cc(C)c2c(c1)c(C)n[nH]2)N1CCC2(CC1)NC(=O)c1c(C2)cnn1C(C)(C)C
  • InChi: 1S/C24H30N6O2/c1-14-10-16(11-18-15(2)27-28-19(14)18)22(32)29-8-6-24(7-9-29)12-17-13-25-30(23(3,4)5)20(17)21(31)26-24/h10-11,13H,6-9,12H2,1-5H3,(H,26,31)(H,27,28)
  • InChiKey: NMQRSNGVNQRDDW-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 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
Leishmania infantum acetyl-CoA carboxylase, putative 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
Neospora caninum hypothetical protein 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
Trypanosoma brucei gambiense 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
Leishmania donovani acetyl-CoA carboxylase 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
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 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 congolense acetyl-CoA carboxylase 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
Cryptosporidium hominis acetyl-CoA carboxylase 2 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
Schistosoma japonicum hypothetical protein 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
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
Leishmania mexicana 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
Trypanosoma brucei acetyl-CoA carboxylase 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
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 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
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
Trypanosoma cruzi acetyl-CoA carboxylase 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
Leishmania braziliensis acetyl-CoA carboxylase, putative 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
Toxoplasma gondii acetyl-CoA carboxylase ACC1 Get druggable targets OG5_127493 All targets in OG5_127493
Neospora caninum hypothetical protein 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
Entamoeba histolytica casein kinase, putative 0.0832 0.4172 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0095 0.0138 0.024
Giardia lamblia Kinase, CMGC CK2 0.0832 0.4172 0.5
Plasmodium vivax casein kinase 2, alpha subunit, putative 0.0832 0.4172 1
Toxoplasma gondii CMGC kinase, CK2 family 0.0832 0.4172 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0077 0.0039 0.5
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.0203 0.0726 0.1662
Echinococcus granulosus single minded 2 0.0095 0.0138 0.024
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0077 0.0039 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0832 0.4172 1
Loa Loa (eye worm) CAMK/CAMKL/PASK protein kinase 0.0959 0.4865 0.617
Trichomonas vaginalis CMGC family protein kinase 0.0832 0.4172 1
Plasmodium falciparum casein kinase 2, alpha subunit 0.0832 0.4172 1
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0077 0.0039 0.5
Mycobacterium ulcerans pyruvate carboxylase 0.0077 0.0039 0.5
Echinococcus granulosus acetyl coenzyme A carboxylase 1 0.0203 0.0726 0.1662
Loa Loa (eye worm) hypothetical protein 0.1495 0.7799 1
Trypanosoma cruzi acetyl-CoA carboxylase 0.0126 0.0303 0.0639
Trypanosoma brucei STE group serine/threonine-protein kinase, putative 0.0107 0.0205 0.0401
Onchocerca volvulus 0.0959 0.4865 0.5
Schistosoma mansoni acetyl-CoA carboxylase 0.0203 0.0726 0.1662
Trichomonas vaginalis CMGC family protein kinase 0.0832 0.4172 1
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0077 0.0039 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0095 0.0138 0.024
Loa Loa (eye worm) CMGC/CK2 protein kinase 0.0832 0.4172 0.5265
Schistosoma mansoni alzheimer's disease beta-amyloid related 0.0692 0.3403 0.8139
Echinococcus multilocularis voltage gated potassium channel 0.0095 0.0138 0.024
Trypanosoma cruzi casein kinase II, putative 0.0832 0.4172 1
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.0196 0.0687 0.0716
Echinococcus granulosus voltage gated potassium channel 0.0095 0.0138 0.024
Trichomonas vaginalis CMGC family protein kinase 0.0832 0.4172 1
Brugia malayi Casein kinase II, alpha chain 0.0832 0.4172 0.409
Entamoeba histolytica protein kinase domain containing protein 0.0832 0.4172 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0095 0.0138 0.024
Schistosoma mansoni voltage-gated potassium channel 0.0095 0.0138 0.024
Brugia malayi Carboxyl transferase domain containing protein 0.0196 0.0687 0.0557
Trypanosoma brucei Casein kinase II 0.0832 0.4172 1
Trichomonas vaginalis CMGC family protein kinase 0.0832 0.4172 1
Loa Loa (eye worm) hypothetical protein 0.0401 0.1811 0.2184
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0095 0.0138 0.024
Echinococcus multilocularis casein kinase ii subunit alpha 0.0832 0.4172 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0077 0.0039 0.5
Leishmania major casein kinase II, putative 0.0832 0.4172 1
Schistosoma mansoni voltage-gated potassium channel 0.0095 0.0138 0.024
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.0203 0.0726 0.1662
Schistosoma mansoni voltage-gated potassium channel 0.0095 0.0138 0.024
Leishmania major acetyl-CoA carboxylase, putative 0.0203 0.0726 0.1662
Schistosoma mansoni protein kinase 0.0832 0.4172 1
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0077 0.0039 0.5
Mycobacterium leprae Possible transporter protein 0.0095 0.0138 1
Chlamydia trachomatis biotin carboxylase 0.007 0 0.5
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.0203 0.0726 0.1662
Trypanosoma brucei acetyl-CoA carboxylase 0.0203 0.0726 0.1662
Trichomonas vaginalis CMGC family protein kinase 0.0832 0.4172 1
Schistosoma mansoni 60S ribosomal protein L21 0.0095 0.0138 0.024
Echinococcus granulosus casein kinase ii subunit alpha 0.0832 0.4172 1
Trichomonas vaginalis CMGC family protein kinase 0.0832 0.4172 1
Plasmodium vivax unspecified product 0.0832 0.4172 1
Loa Loa (eye worm) hypothetical protein 0.0803 0.4012 0.5057
Schistosoma mansoni hypothetical protein 0.0095 0.0138 0.024

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 18 nM BindingDB_Patents: Inhibition Assay. Preparation of rhACC2. Human ACC2 inhibition was measured using purified recombinant human ACC2 (hrACC2). Briefly, a full length Cytomax clone of ACC2 was purchased from Cambridge Bioscience Limited and was sequenced and subcloned into PCDNA5 FRT TO-TOPO (Invitrogen, Carlsbad, Calif.). The ACC2 was expressed in CHO cells by tetracycline induction and harvested in 5 liters of DMEM/F12 with glutamine, biotin, hygromycin and blasticidin with 1 ug/mL tetracycline (Invitrogen, Carlsbad, Calif.). The conditioned medium containing ACC2 was then applied to a Softlink Soft Release Avidin column (Promega, Madison, Wis.) and eluted with 5 mM biotin. 4 mgs of ACC2 were eluted at a concentration of 0.05 mg/mL (determined by A280) with an estimated purity of 95% (determined by A280). The purified ACC2 was dialyzed in 50 mM Tris, 200 mM NaCl, 4 mM DTT, 2 mM EDTA, and 5% glycerol. The pooled protein was frozen and stored at -80 C., with no loss of activity upon thawing. ChEMBL. No reference
IC50 (binding) = 27 nM BindingDB_Patents: Inhibition Assay. Preparation of rhACC1. Two liters of SF9 cells, infected with recombinant baculovirus containing full length human ACC1 cDNA, were suspended in ice-cold lysis buffer (25 mM Tris, pH 7.5; 150 mM NaCl; 10% glycerol; 5 mM imidazole (EMD Bioscience; Gibbstown, N.J.); 2 mM TCEP (BioVectra; Charlottetown, Canada); Benzonase nuclease (10000 U/100 g cell paste; Novagen; Madison, Wis.); EDTA-free protease inhibitor cocktail (1 tab/50 mL; Roche Diagnostics; Mannheim, Germany). Cells were lysed by 3 cycles of freeze-thaw and centrifuged at 40,000xg for 40 minutes (4 C.). Supernatant was directly loaded onto a HisTrap FF crude column (GE Healthcare; Piscataway, N.J.) and eluted with an imidazole gradient up to 0.5 M over 20 column volumes (CV). ACC1-containing fractions were pooled and diluted 1:5 with 25 mM Tris, pH 7.5, 2 mM TCEP, 10% glycerol and direct loaded onto a CaptoQ (GE Healthcare) column and eluted with an NaCl gradient up to 1 M over 20 CV's. ChEMBL. No reference
IC50 (binding) = 65 nM Inhibition of human ACC1 using acetyl-CoA as substrate assessed as [14C]malonyl-CoA synthesis preincubated for 10 mins prior to substrate addition measured after 20 mins by liquid scintillation counting analysis in presence of NaH[14C]O3 ChEMBL. 23981033
IC50 (binding) = 68 nM Inhibition of human ACC2 using acetyl-CoA as substrate assessed as [14C]malonyl-CoA synthesis preincubated for 10 mins prior to substrate addition measured after 20 mins by liquid scintillation counting analysis in presence of NaH[14C]O3 ChEMBL. 23981033

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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