TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 407.466 | Formula: C22H25N5O3
H donors: 1 H acceptors: 4 LogP: 2.25 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: CCn1nc2c(c1C)OC1(CC2=O)CCN(CC1)C(=O)c1cc(C)c2c(c1)cn[nH]2
InChi: 1S/C22H25N5O3/c1-4-27-14(3)20-19(25-27)17(28)11-22(30-20)5-7-26(8-6-22)21(29)15-9-13(2)18-16(10-15)12-23-24-18/h9-10,12H,4-8,11H2,1-3H3,(H,23,24)
InChiKey: UWOFUCMPIIKAGB-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Acetyl-CoA carboxylase 1	Starlite/ChEMBL	References
Homo sapiens	acetyl-CoA carboxylase beta	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Candida albicans	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
Cryptosporidium parvum	acetyl-CoA carboxylase like biotin dependent carboxylase involved in fatty acid biosynthesis	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
Echinococcus multilocularis	acetyl coenzyme A carboxylase 1	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
Schistosoma japonicum	Acetyl-CoA carboxylase, 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
Toxoplasma gondii	acetyl-CoA carboxylase ACC1	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 braziliensis	acetyl-CoA carboxylase, putative	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
Plasmodium knowlesi	biotin carboxylase subunit of acetyl CoA carboxylase, putative	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
Trypanosoma congolense	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
Plasmodium berghei	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
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
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	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
Toxoplasma gondii	acetyl-coA carboxylase ACC2	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
Leishmania infantum	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
Plasmodium yoelii	acetyl-CoA carboxylase 1 precursor-related	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
Plasmodium falciparum	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

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0027	0.0407	0.0137
Mycobacterium leprae	ACETYL/PROPIONYL-CoA CARBOXYLASE (BETA SUBUNIT) ACCD6	0.0027	0.0407	0.0571
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0274	0.0274
Mycobacterium ulcerans	acetyl/propionyl CoA carboxylase subunit beta	0.0027	0.0407	0.156
Schistosoma mansoni	serine/threonine protein kinase	0.0181	0.7203	0.8752
Onchocerca volvulus		0.0066	0.211	1
Echinococcus multilocularis	cyclin B	0.0066	0.211	0.1775
Mycobacterium ulcerans	acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2	0.0077	0.2611	1
Mycobacterium leprae	Probable propionyl-CoA carboxylase beta chain 5 AccD5 (PCCASE) (PROPANOYL-COA:CARBON DIOXIDE LIGASE)	0.0027	0.0407	0.0571
Trypanosoma brucei	3-methylcrotonyl-CoA carboxylase alpha subunit, putative	0.0077	0.2611	0.2839
Loa Loa (eye worm)	hypothetical protein	0.0066	0.211	0.211
Trichomonas vaginalis	cyclins, putative	0.0045	0.1186	0.1147
Trichomonas vaginalis	CMGC family protein kinase	0.0181	0.7203	1
Brugia malayi	Carboxyl transferase domain containing protein	0.0196	0.7858	0.7797
Entamoeba histolytica	cyclin family protein	0.0027	0.0407	0.0192
Leishmania major	cell division related protein kinase 2,cdc2-related kinase	0.0181	0.7203	0.8773
Trypanosoma brucei	acetyl-CoA carboxylase	0.0203	0.8172	1
Brugia malayi	Protein kinase domain containing protein	0.0181	0.7203	0.7124
Echinococcus multilocularis	cyclin dependent kinase 1	0.0181	0.7203	0.7084
Loa Loa (eye worm)	hypothetical protein	0.0244	1	1
Entamoeba histolytica	cyclin, putative	0.0027	0.0407	0.0192
Echinococcus multilocularis	propionyl coenzyme A carboxylase alpha chain	0.0077	0.2611	0.2298
Leishmania major	carboxylase, putative	0.0077	0.2611	0.296
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0122	0.4594	0.4365
Trypanosoma brucei	unspecified product	0.0051	0.1439	0.1329
Trypanosoma cruzi	CYC2-like cyclin, putative	0.0066	0.211	0.2505
Loa Loa (eye worm)	CMGC/CDK/CDK5 protein kinase	0.0181	0.7203	0.7203
Trypanosoma brucei	cdc2-related kinase 1	0.0181	0.7203	0.8752
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0122	0.4594	0.4365
Schistosoma mansoni	protein tyrosine phosphatase n11 (shp2)	0.0122	0.4594	0.5392
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0274	0.1049
Mycobacterium leprae	Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP)	0.0077	0.2611	1
Loa Loa (eye worm)	hypothetical protein	0.0066	0.211	0.211
Echinococcus multilocularis	acetyl coenzyme A carboxylase 1	0.0203	0.8172	0.8095
Trypanosoma cruzi	cdc2-related kinase 1	0.0181	0.7203	1
Loa Loa (eye worm)	carboxyl transferase domain-containing protein	0.0196	0.7858	0.7858
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0181	0.7203	0.7203
Wolbachia endosymbiont of Brugia malayi	Acetyl/propionyl-CoA carboxylase, alpha subunit	0.0077	0.2611	1
Schistosoma mansoni	hypothetical protein	0.005	0.1395	0.1272
Echinococcus granulosus	cyclin dependent kinase	0.0181	0.7203	0.7084
Trichomonas vaginalis	CMGC family protein kinase	0.0181	0.7203	1
Trypanosoma cruzi	cdc2-related kinase 1	0.0181	0.7203	1
Giardia lamblia	Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative	0.0035	0.0722	0.0463
Trypanosoma brucei	mitotic cyclin 6	0.0066	0.211	0.2193
Leishmania major	CYC2-like cyclin, putative,cyclin 6, putative	0.0066	0.211	0.2324
Echinococcus multilocularis	cyclin dependent kinase 1	0.0181	0.7203	0.7084
Echinococcus multilocularis	cyclin dependent kinase	0.0181	0.7203	0.7084
Trypanosoma cruzi	cdc2-related kinase 3	0.0181	0.7203	1
Plasmodium falciparum	cyclin	0.0027	0.0407	0.0565
Schistosoma mansoni	survival motor neuron protein	0.005	0.1395	0.1272
Mycobacterium ulcerans	propionyl-CoA carboxylase beta chain 5 AccD5	0.0027	0.0407	0.156
Plasmodium falciparum	protein kinase 5	0.0181	0.7203	1
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0181	0.7203	0.7203
Leishmania major	3-methylcrotonoyl-CoA carboxylase beta subunit, putative	0.0027	0.0407	0.0169
Echinococcus multilocularis	survival motor neuron protein 1	0.0244	1	1
Loa Loa (eye worm)	cyclin domain-containing protein	0.0027	0.0407	0.0407
Entamoeba histolytica	acetyl-coA carboxylase, putative	0.0035	0.0722	0.0647
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0274	0.0274
Mycobacterium ulcerans	propionyl-CoA carboxylase beta chain 4 AccD4	0.0027	0.0407	0.156
Mycobacterium tuberculosis	Probable propionyl-CoA carboxylase beta chain 5 AccD5 (pccase) (propanoyl-CoA:carbon dioxide ligase)	0.0027	0.0407	0.156
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.005	0.1395	0.1153
Plasmodium vivax	biotin carboxylase subunit of acetyl CoA carboxylase, putative	0.0147	0.569	0.79
Trichomonas vaginalis	CMGC family protein kinase	0.0181	0.7203	1
Mycobacterium ulcerans	propionyl-CoA carboxylase beta chain 4 AccD4_2	0.0027	0.0407	0.156
Echinococcus granulosus	cyclin dependent kinase 1	0.0181	0.7203	0.7084
Trichomonas vaginalis	cyclin B, putative	0.0066	0.211	0.2505
Trichomonas vaginalis	cyclins, putative	0.0066	0.211	0.2505
Toxoplasma gondii	pyruvate carboxylase	0.0077	0.2611	0.31
Leishmania major	methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein	0.0077	0.2611	0.296
Schistosoma mansoni	pyruvate carboxylase	0.0077	0.2611	0.2839
Trypanosoma cruzi	3-methylcrotonyl-CoA carboxylase, putative	0.0077	0.2611	0.3243
Mycobacterium ulcerans	hypothetical protein	0.0024	0.0274	0.1049
Chlamydia trachomatis	acetyl-coenzyme A carboxylase carboxyl transferase subunit beta	0.0027	0.0407	0.1773
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0024	0.0274	0.1049
Leishmania major	propionyl-coa carboxylase beta chain, putative	0.0027	0.0407	0.0169
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0893	0.0893
Mycobacterium ulcerans	acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3	0.0027	0.0407	0.156
Loa Loa (eye worm)	hypothetical protein	0.0179	0.7117	0.7117
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0122	0.4594	0.4594
Echinococcus granulosus	cyclin dependent kinase 5	0.0181	0.7203	0.7084
Plasmodium vivax	protein kinase Crk2	0.0181	0.7203	1
Echinococcus granulosus	acetyl coenzyme A carboxylase 1	0.0203	0.8172	0.8095
Schistosoma mansoni	methylcrotonyl-CoA carboxylase	0.0077	0.2611	0.2839
Mycobacterium ulcerans	acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1	0.0077	0.2611	1
Schistosoma mansoni	methylcrotonyl-CoA carboxylase	0.0077	0.2611	0.2839
Giardia lamblia	Kinase, CMGC CDK	0.0181	0.7203	1
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0024	0.0274	0.1049
Schistosoma mansoni	serine/threonine protein kinase	0.0181	0.7203	0.8752
Onchocerca volvulus		0.005	0.1395	0.6107
Mycobacterium tuberculosis	Acetyl/propionyl-CoA carboxylase (beta subunit) AccD6	0.0027	0.0407	0.156
Trichomonas vaginalis	cyclin B, putative	0.0066	0.211	0.2505
Toxoplasma gondii	cell-cycle-associated protein kinase CDK, putative	0.0181	0.7203	0.8797
Trypanosoma cruzi	cyclin, putative	0.0066	0.211	0.2505
Trypanosoma cruzi	acetyl-CoA carboxylase	0.0126	0.4751	0.6392
Echinococcus granulosus	survival motor neuron protein 1	0.0244	1	1
Echinococcus granulosus	propionyl coenzyme A carboxylase alpha chain	0.0077	0.2611	0.2298
Toxoplasma gondii	acetyl-CoA carboxylase ACC1	0.0203	0.8172	1
Echinococcus granulosus	5'partial\|cyclin dependent kinase 1	0.0181	0.7203	0.7084
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0122	0.4594	0.4442
Trichomonas vaginalis	cyclin A, putative	0.0066	0.211	0.2505
Schistosoma mansoni	cyclin B	0.0066	0.211	0.2193
Brugia malayi	cell division control protein 2 homolog	0.0181	0.7203	0.7124
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0024	0.0274	0.1049
Leishmania major	cyclin	0.0066	0.211	0.2324
Trypanosoma brucei	cdc2-related kinase 3	0.0181	0.7203	0.8752
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0274	0.1049
Mycobacterium ulcerans	bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3	0.0077	0.2611	1
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0274	0.0274
Plasmodium falciparum	biotin carboxylase subunit of acetyl CoA carboxylase, putative	0.0147	0.569	0.79
Trichomonas vaginalis	cyclins, putative	0.0066	0.211	0.2505
Mycobacterium ulcerans	pyruvate carboxylase	0.0077	0.2611	1
Mycobacterium ulcerans	acetyl-/propionyl-CoA carboxylase subunit beta	0.0027	0.0407	0.156
Giardia lamblia	G2/mitotic-specific cyclin B	0.0066	0.211	0.2505
Chlamydia trachomatis	biotin carboxylase	0.007	0.2297	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0274	0.1049
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0024	0.0274	0.1049
Trypanosoma cruzi	cyclin, putative	0.0066	0.211	0.2505
Toxoplasma gondii	acyl-CoA carboxyltransferase beta chain, putative	0.0027	0.0407	0.0365
Mycobacterium tuberculosis	Probable pyruvate carboxylase Pca (pyruvic carboxylase)	0.0077	0.2611	1
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0122	0.4594	0.4365
Trichomonas vaginalis	cyclin B, putative	0.0066	0.211	0.2505
Entamoeba histolytica	cyclin, putative	0.0066	0.211	0.2649
Leishmania major	cell division protein kinase 2,cdc2-related kinase	0.0181	0.7203	0.8773
Trypanosoma cruzi	cyclin 6, putative	0.0066	0.211	0.2505
Trichomonas vaginalis	cyclins, putative	0.0066	0.211	0.2505
Mycobacterium leprae	Probable propyonyl-CoA carboxylase beta chain 4 AccD4 (Pccase)	0.0027	0.0407	0.0571
Giardia lamblia	Kinase, CMGC CDK	0.0181	0.7203	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0024	0.0274	0.1049
Trichomonas vaginalis	cyclin B, putative	0.0066	0.211	0.2505
Entamoeba histolytica	cell division protein kinase 2, putative	0.0181	0.7203	1
Schistosoma mansoni	acetyl-CoA carboxylase	0.0203	0.8172	1
Leishmania major	acetyl-CoA carboxylase, putative	0.0203	0.8172	1
Trypanosoma cruzi	3-methylcrotonyl-CoA carboxylase, putative	0.0077	0.2611	0.3243
Trypanosoma cruzi	cdc2-related kinase 3	0.0181	0.7203	1
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0066	0.211	0.1888
Echinococcus multilocularis	cyclin dependent kinase 5	0.0181	0.7203	0.7084
Trypanosoma brucei	3-methylcrotonyl-CoA carboxylase alpha subunit, putative	0.0077	0.2611	0.2839
Trichomonas vaginalis	cyclins, putative	0.0066	0.211	0.2505
Mycobacterium tuberculosis	Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie	0.0077	0.2611	1
Echinococcus granulosus	cyclin B	0.0066	0.211	0.1775
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0024	0.0274	0.1049
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0122	0.4594	0.4365
Entamoeba histolytica	cell division protein kinase 2, putative	0.0181	0.7203	1
Entamoeba histolytica	cyclin family protein	0.0027	0.0407	0.0192
Toxoplasma gondii	acetyl-coA carboxylase ACC2	0.0203	0.8172	1
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0066	0.211	0.1888

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 28 nM	Inhibition of rat liver Acetyl-CoA carboxylase 1 using acetyl-CoA as substrate preincubated for 10 mins prior substrate addition measured after 20 mins by luminescence counting	ChEMBL.	22148323
IC50 (binding)	= 37 nM	Inhibition of human Acetyl-CoA carboxylase 2 expressed in CHO cells after 1 hr by fluorescence assay	ChEMBL.	22148323

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

ChEMBL: CHEMBL1958354

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1623683