TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 334.498 | Formula: C23H30N2
H donors: 0 H acceptors: 0 LogP: 5.51 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CC(/N=C\N1CCC(CC1)C(c1ccccc1)c1ccccc1)(C)C
InChi: 1S/C23H30N2/c1-23(2,3)24-18-25-16-14-21(15-17-25)22(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,18,21-22H,14-17H2,1-3H3/b24-18-
InChiKey: YPQCXKVDLZKFSM-MOHJPFBDSA-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

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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Leishmania major	propionyl-coa carboxylase beta chain, putative	0.1098	0.1306	0.1041
Trypanosoma cruzi	glutamine-dependent carbamoyl-phosphate synthetase, putative	0.0697	0.0809	0.0874
Trichomonas vaginalis	glucosylceramidase, putative	0.025	0.0254	1
Entamoeba histolytica	acetyl-coA carboxylase, putative	0.1381	0.1658	0.5
Echinococcus multilocularis	family C2 unassigned peptidase (C02 family)	0.0073	0.0034	0.0034
Wolbachia endosymbiont of Brugia malayi	Acetyl/propionyl-CoA carboxylase, alpha subunit	0.3085	0.3774	1
Mycobacterium leprae	Probable propyonyl-CoA carboxylase beta chain 4 AccD4 (Pccase)	0.1098	0.1306	0.2905
Echinococcus granulosus	dihydrolipoyllysine residue succinyltransferase	0.0284	0.0296	0.0296
Schistosoma mansoni	carbamoyl-phosphate synthetase	0.0697	0.0809	0.0809
Schistosoma mansoni	hypothetical protein	0.0185	0.0173	0.0173
Mycobacterium leprae	Probable propionyl-CoA carboxylase beta chain 5 AccD5 (PCCASE) (PROPANOYL-COA:CARBON DIOXIDE LIGASE)	0.1098	0.1306	0.2905
Trypanosoma brucei	acetyl-CoA carboxylase	0.8099	1	1
Leishmania major	acetyl-CoA carboxylase, putative	0.8099	1	1
Loa Loa (eye worm)	hypothetical protein	0.0069	0.003	0.0031
Echinococcus multilocularis	propionyl coenzyme A carboxylase alpha chain	0.3085	0.3774	0.3774
Mycobacterium ulcerans	acetyl/propionyl CoA carboxylase subunit beta	0.1098	0.1306	0.2905
Toxoplasma gondii	carbamoylphosphate synthetase	0.0697	0.0809	0.0529
Echinococcus granulosus	microtubule associated protein 2	0.0689	0.0798	0.0798
Brugia malayi	Carboxyl transferase domain containing protein	0.7816	0.9648	1
Trypanosoma cruzi	3-methylcrotonyl-CoA carboxylase, putative	0.3085	0.3774	0.5922
Schistosoma mansoni	pyruvate carboxylase	0.3085	0.3774	0.3774
Schistosoma mansoni	dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase	0.0284	0.0296	0.0296
Trichomonas vaginalis	glucosylceramidase, putative	0.025	0.0254	1
Mycobacterium leprae	Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP)	0.3085	0.3774	1
Schistosoma mansoni	dihydrolipoamide succinyltransferase component of 2-oxoglutarate dehydrogenase	0.0284	0.0296	0.0296
Echinococcus multilocularis	dihydrolipoyllysine residue succinyltransferase	0.0284	0.0296	0.0296
Loa Loa (eye worm)	transcription factor SMAD2	0.0116	0.0087	0.009
Mycobacterium ulcerans	propionyl-CoA carboxylase beta chain 4 AccD4_2	0.1098	0.1306	0.2905
Schistosoma mansoni	dihydrolipoamide S-acetyltransferase	0.0284	0.0296	0.0296
Echinococcus multilocularis	propionyl coenzyme A carboxylase beta chain	0.1098	0.1306	0.1306
Toxoplasma gondii	pyruvate carboxylase	0.3085	0.3774	0.3584
Wolbachia endosymbiont of Brugia malayi	Acetyl-CoA carboxylase, carboxyltransferase component	0.1098	0.1306	0.2905
Brugia malayi	calpain family protein 1	0.0069	0.003	0.0031
Loa Loa (eye worm)	calpain family protein 1	0.0069	0.003	0.0031
Echinococcus multilocularis	geminin	0.0185	0.0173	0.0173
Echinococcus multilocularis	calpain family protein 1, d	0.0049	0.0004	0.0004
Mycobacterium ulcerans	pyruvate carboxylase	0.3085	0.3774	1
Trypanosoma cruzi	acetyl-CoA carboxylase	0.5014	0.6169	1
Leishmania major	methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein	0.3085	0.3774	0.3584
Trypanosoma brucei	3-methylcrotonyl-CoA carboxylase alpha subunit, putative	0.3085	0.3774	0.3584
Echinococcus multilocularis	acetyl coenzyme A carboxylase 1	0.8099	1	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0048	0.0003	0.0003
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0003	0.0003
Schistosoma mansoni	aspartate carbamoyltransferase	0.0697	0.0809	0.0809
Trypanosoma cruzi	3-methylcrotonoyl-CoA carboxylase beta subunit, putative	0.1098	0.1306	0.172
Plasmodium vivax	carbamoyl phosphate synthetase, putative	0.0697	0.0809	0.0742
Trichomonas vaginalis	glucosylceramidase, putative	0.025	0.0254	1
Schistosoma mansoni	carbamoyl-phosphate synthetase	0.0697	0.0809	0.0809
Plasmodium falciparum	carbamoyl phosphate synthetase	0.0697	0.0809	0.0742
Schistosoma mansoni	propionyl-CoA carboxylase beta chain mitochondrial precursor	0.1098	0.1306	0.1306
Schistosoma mansoni	methylcrotonyl-CoA carboxylase	0.3085	0.3774	0.3774
Plasmodium falciparum	biotin carboxylase subunit of acetyl CoA carboxylase, putative	0.5861	0.7221	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0116	0.0087	0.009
Trypanosoma brucei	3-methylcrotonoyl-CoA carboxylase beta subunit, putative	0.1098	0.1306	0.1041
Onchocerca volvulus	Glucosylceramidase homolog	0.0164	0.0147	1
Brugia malayi	dihydrolipoamide S-acetyltransferase precursor, putative	0.0284	0.0296	0.0306
Loa Loa (eye worm)	calpain family protein 1	0.0049	0.0004	0.0004
Trypanosoma cruzi	3-methylcrotonyl-CoA carboxylase, putative	0.3085	0.3774	0.5922
Trypanosoma brucei	3-methylcrotonyl-CoA carboxylase alpha subunit, putative	0.3085	0.3774	0.3584
Mycobacterium ulcerans	carbamoyl phosphate synthase large subunit	0.0697	0.0809	0.1476
Schistosoma mansoni	acetyl-CoA carboxylase	0.8099	1	1
Mycobacterium ulcerans	propionyl-CoA carboxylase beta chain 4 AccD4	0.1098	0.1306	0.2905
Mycobacterium ulcerans	acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3	0.1098	0.1306	0.2905
Schistosoma mansoni	methylcrotonyl-CoA carboxylase	0.3085	0.3774	0.3774
Schistosoma mansoni	hypothetical protein	0.0185	0.0173	0.0173
Mycobacterium leprae	ACETYL/PROPIONYL-CoA CARBOXYLASE (BETA SUBUNIT) ACCD6	0.1098	0.1306	0.2905
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0069	0.003	0.003
Schistosoma mansoni	dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase	0.0284	0.0296	0.0296
Trypanosoma cruzi	acetyl-CoA carboxylase, putative	0.1098	0.1306	0.172
Chlamydia trachomatis	biotin carboxylase	0.2801	0.3422	1
Trypanosoma brucei	glutamine hydrolysing (not ammonia-dependent) carbomoyl phosphate synthase, putative	0.0697	0.0809	0.0529
Toxoplasma gondii	acetyl-CoA carboxylase ACC1	0.8099	1	1
Mycobacterium ulcerans	propionyl-CoA carboxylase beta chain 5 AccD5	0.1098	0.1306	0.2905
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0073	0.0034	0.0034
Mycobacterium tuberculosis	Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie	0.3085	0.3774	1
Echinococcus granulosus	propionyl coenzyme A carboxylase beta chain	0.1098	0.1306	0.1306
Echinococcus multilocularis	microtubule associated protein 2	0.0689	0.0798	0.0798
Mycobacterium tuberculosis	Probable pyruvate carboxylase Pca (pyruvic carboxylase)	0.3085	0.3774	1
Wolbachia endosymbiont of Brugia malayi	carbamoyl phosphate synthase large subunit	0.0697	0.0809	0.1476
Echinococcus multilocularis	dihydrolipoyllysine residue acetyltransferase	0.0284	0.0296	0.0296
Echinococcus granulosus	geminin	0.0185	0.0173	0.0173
Leishmania major	3-methylcrotonoyl-CoA carboxylase beta subunit, putative	0.1098	0.1306	0.1041
Echinococcus granulosus	family C2 unassigned peptidase C02 family	0.0073	0.0034	0.0034
Loa Loa (eye worm)	hypothetical protein	0.0284	0.0296	0.0306
Loa Loa (eye worm)	hypothetical protein	0.0069	0.003	0.0031
Leishmania major	carbamoyl-phosphate synthase, putative	0.0697	0.0809	0.0529
Loa Loa (eye worm)	hypothetical protein	0.0284	0.0296	0.0306
Treponema pallidum	pyruvate carboxylase subunit B	0.0284	0.0296	0.5
Trichomonas vaginalis	glucosylceramidase, putative	0.025	0.0254	1
Toxoplasma gondii	acyl-CoA carboxyltransferase beta chain, putative	0.1098	0.1306	0.1041
Trichomonas vaginalis	glucosylceramidase, putative	0.025	0.0254	1
Mycobacterium ulcerans	acetyl-/propionyl-CoA carboxylase subunit beta	0.1098	0.1306	0.2905
Mycobacterium tuberculosis	Acetyl/propionyl-CoA carboxylase (beta subunit) AccD6	0.1098	0.1306	0.2905
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0004	0.0004
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.025	0.0254	0.0263
Trypanosoma cruzi	glutamine dependent carbamoyl-phosphate synthase, putative	0.0697	0.0809	0.0874
Trypanosoma brucei	unspecified product	0.2028	0.2462	0.2232
Trichomonas vaginalis	glucosylceramidase, putative	0.0173	0.0158	0.1027
Mycobacterium ulcerans	acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2	0.3085	0.3774	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0173	0.0158	0.1027
Plasmodium vivax	biotin carboxylase subunit of acetyl CoA carboxylase, putative	0.5861	0.7221	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0048	0.0003	0.0003
Schistosoma mansoni	microtubule-associated protein tau	0.0689	0.0798	0.0798
Mycobacterium tuberculosis	Probable propionyl-CoA carboxylase beta chain 5 AccD5 (pccase) (propanoyl-CoA:carbon dioxide ligase)	0.1098	0.1306	0.2905
Loa Loa (eye worm)	hypothetical protein	0.0284	0.0296	0.0306
Echinococcus granulosus	propionyl coenzyme A carboxylase alpha chain	0.3085	0.3774	0.3774
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.025	0.0254	0.0263
Loa Loa (eye worm)	carboxyl transferase domain-containing protein	0.7816	0.9648	1
Brugia malayi	Lipoamide acyltransferase component of branched-chain alpha-keto aciddehydrogenase complex, mitochondrial precursor	0.0284	0.0296	0.0306
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0004	0.0004
Leishmania major	carboxylase, putative	0.3085	0.3774	0.3584
Brugia malayi	Dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex, mitochondrial precursor, puta	0.0284	0.0296	0.0306
Echinococcus granulosus	calpain A	0.0073	0.0034	0.0034
Brugia malayi	MH2 domain containing protein	0.0116	0.0087	0.009
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0048	0.0003	0.0003
Trypanosoma cruzi	3-methylcrotonoyl-CoA carboxylase beta subunit, putative	0.1098	0.1306	0.172
Echinococcus granulosus	Biotin lipoyl attachment	0.0284	0.0296	0.0296
Giardia lamblia	Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative	0.1381	0.1658	0.5
Brugia malayi	calpain family protein 1	0.0069	0.003	0.0031
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0073	0.0034	0.0034
Echinococcus granulosus	dihydrolipoyllysine residue acetyltransferase	0.0284	0.0296	0.0296
Echinococcus multilocularis	calpain A	0.0073	0.0034	0.0034
Trichomonas vaginalis	glucosylceramidase, putative	0.025	0.0254	1
Mycobacterium ulcerans	bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3	0.3085	0.3774	1
Toxoplasma gondii	acetyl-coA carboxylase ACC2	0.8099	1	1
Mycobacterium ulcerans	acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1	0.3085	0.3774	1
Echinococcus multilocularis	Biotin lipoyl attachment	0.0284	0.0296	0.0296
Chlamydia trachomatis	acetyl-coenzyme A carboxylase carboxyl transferase subunit beta	0.1098	0.1306	0.3233

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-4.499	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)	-4.106	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)	-4.104	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)	-4.084	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	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

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: CHEMBL1975678

Bibliographic References

No literature references available for this target.

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

Detailed information for compound 1611277