TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 378.467 | Formula: C22H26N4O2
H donors: 2 H acceptors: 2 LogP: 4.64 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CCCCc1ccc(cc1)NC(=O)Nc1c(C)n(n(c1=O)c1ccccc1)C
InChi: 1S/C22H26N4O2/c1-4-5-9-17-12-14-18(15-13-17)23-22(28)24-20-16(2)25(3)26(21(20)27)19-10-7-6-8-11-19/h6-8,10-15H,4-5,9H2,1-3H3,(H2,23,24,28)
InChiKey: UEYRMGJVMHCXCC-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
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references
Homo sapiens	glycoprotein hormones, alpha polypeptide	Starlite/ChEMBL	No references
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references
Homo sapiens	lysine (K)-specific methyltransferase 2A	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Toxoplasma gondii	histone lysine methyltransferase SET1	Get druggable targets OG5_130642	All targets in OG5_130642
Schistosoma mansoni	mixed-lineage leukemia protein mll	Get druggable targets OG5_130642	All targets in OG5_130642
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma japonicum	ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative	Get druggable targets OG5_130642	All targets in OG5_130642
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Neospora caninum	Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a	Get druggable targets OG5_130642	All targets in OG5_130642

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Toxoplasma gondii	intraflagellar transport protein 172, putative	glycoprotein hormones, alpha polypeptide	116 aa	94 aa	26.6 %
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %
Brugia malayi	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	tar DNA binding protein	0.0139	0.3399	0.3378
Schistosoma mansoni	importin beta-1	0.0033	0.0707	0.0707
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0073	0.0456
Onchocerca volvulus		0.0035	0.0754	0.0031
Brugia malayi	CXXC zinc finger family protein	0.0035	0.0754	0.0836
Loa Loa (eye worm)	beta-lactamase	0.0042	0.0949	0.1051
Schistosoma mansoni	tar DNA-binding protein	0.0139	0.3399	0.3399
Echinococcus multilocularis	GTP binding nuclear protein Ran	0.0024	0.0487	0.0457
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0073	0.0456
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.1276	0.1439
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1276	0.1276
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0066	0.1541	1
Plasmodium falciparum	GTP-binding nuclear protein RAN/TC4	0.0024	0.0487	0.6529
Toxoplasma gondii	ABC1 family protein	0.0042	0.0949	0.6078
Echinococcus granulosus	snurportin 1	0.035	0.8768	0.8764
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0009	0.0092	0.0061
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0.0949	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0034	0.0729	0.5239
Trichomonas vaginalis	esterase, putative	0.0042	0.0949	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0074	0.1741	0.1741
Entamoeba histolytica	hypothetical protein	0.0027	0.0549	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0042	0.0949	0.1051
Schistosoma mansoni	hypothetical protein	0.035	0.8768	0.8768
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0073	0.0456
Brugia malayi	Kringle domain containing protein	0.0034	0.0729	0.0807
Toxoplasma gondii	kringle domain-containing protein	0.0034	0.0729	0.4621
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0073	0.0456
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0949	0.1051
Schistosoma mansoni	ran	0.0024	0.0487	0.0487
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0092	0.0061
Leishmania major	importin beta-1 subunit, putative	0.0027	0.0549	0.5644
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0949	0.1051
Onchocerca volvulus		0.0042	0.0949	0.0277
Trichomonas vaginalis	ran, putative	0.0024	0.0487	0.4964
Echinococcus granulosus	tissue type plasminogen activator	0.0034	0.0729	0.07
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0729	0.0799
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.0949	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.0042	0.0949	0.0921
Echinococcus granulosus	GTP binding nuclear protein Ran	0.0024	0.0487	0.0457
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0009	0.0092	0.0061
Plasmodium falciparum	cysteine repeat modular protein 1	0.0034	0.0729	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0042	0.0949	0.0921
Schistosoma mansoni	cpg binding protein	0.0035	0.0754	0.0754
Trypanosoma brucei	importin beta-1 subunit, putative	0.0033	0.0707	0.736
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.1276	0.1248
Giardia lamblia	GTP-binding nuclear protein RAN/TC4	0.0024	0.0487	0.5
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0707	0.0773
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0139	0.3399	0.3854
Toxoplasma gondii	HEAT repeat-containing protein	0.0033	0.0707	0.4474
Trypanosoma brucei	hypothetical protein, conserved	0.0042	0.0949	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0042	0.0949	0.1062
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.0949	1
Loa Loa (eye worm)	GTP-binding nuclear protein RAN/TC4	0.0024	0.0487	0.0521
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0073	0.0456
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0073	0.0456
Schistosoma mansoni	tar DNA-binding protein	0.0139	0.3399	0.3399
Echinococcus multilocularis	snurportin 1	0.035	0.8768	0.8764
Echinococcus granulosus	cpg binding protein	0.0037	0.0804	0.0775
Mycobacterium leprae	conserved hypothetical protein	0.0042	0.0949	0.5
Onchocerca volvulus		0.0347	0.8677	1
Schistosoma mansoni	importin-beta 2	0.0006	0.0031	0.0031
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.0949	1
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0042	0.0949	0.5
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.1276	0.1424
Mycobacterium ulcerans	beta-lactamase	0.0042	0.0949	0.5
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0011	0.0146	0.0115
Loa Loa (eye worm)	RNA binding protein	0.0139	0.3399	0.3854
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0092	0.0061
Plasmodium falciparum	importin beta, putative	0.0033	0.0707	0.9682
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0271	0.6745	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0073	0.0456
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.1276	0.1248
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0073	0.0456
Brugia malayi	beta-lactamase	0.0042	0.0949	0.1062
Plasmodium vivax	hypothetical protein, conserved	0.0042	0.0949	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0042	0.0949	1
Mycobacterium ulcerans	lipase LipD	0.0042	0.0949	0.5
Onchocerca volvulus		0.0042	0.0949	0.0277
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0949	0.1051
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0073	0.0456
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0027	0.0549	0.5644
Schistosoma mansoni	tar DNA-binding protein	0.0139	0.3399	0.3399
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0.0949	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0073	0.0456
Brugia malayi	RNA, U transporter 1	0.0093	0.2243	0.2558
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1276	0.1276
Trichomonas vaginalis	importin beta-1, putative	0.0027	0.0549	0.5644
Leishmania major	hypothetical protein, conserved	0.0034	0.0729	0.7602
Schistosoma mansoni	hypothetical protein	0.0399	1	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.0949	0.0949
Schistosoma mansoni	tar DNA-binding protein	0.0139	0.3399	0.3399
Loa Loa (eye worm)	TK/ROR protein kinase	0.0034	0.0729	0.0799
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0073	0.0456
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0073	0.0456
Echinococcus granulosus	importin subunit beta 1	0.0033	0.0707	0.0678
Echinococcus granulosus	tar DNA binding protein	0.0139	0.3399	0.3378
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0073	0.0456
Plasmodium vivax	importin-beta 2, putative	0.0033	0.0707	0.736
Brugia malayi	GTP-binding nuclear protein RAN/TC4	0.0024	0.0487	0.0527
Brugia malayi	Importin beta-1 subunit	0.0033	0.0707	0.0781
Echinococcus multilocularis	geminin	0.0399	1	1
Trichomonas vaginalis	helicase, putative	0.0008	0.0073	0.0456
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0011	0.0146	0.0115
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.0034	0.0729	0.7602
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0949	0.1051
Plasmodium vivax	GTP-binding nuclear protein RAN/TC4, putative	0.0024	0.0487	0.4964
Schistosoma mansoni	hypothetical protein	0.0399	1	1
Brugia malayi	hypothetical protein	0.0347	0.8677	1
Brugia malayi	TAR-binding protein	0.0139	0.3399	0.3895
Brugia malayi	Protein kinase domain containing protein	0.0034	0.0729	0.0807
Leishmania major	hypothetical protein, conserved	0.0042	0.0949	1
Schistosoma mansoni	hypothetical protein	0.0034	0.0729	0.0729
Mycobacterium leprae	Probable lipase LipE	0.0042	0.0949	0.5
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0009	0.0092	0.0092
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0073	0.0456
Brugia malayi	beta-lactamase family protein	0.0042	0.0949	0.1062
Loa Loa (eye worm)	histone methyltransferase	0.0011	0.0146	0.0131
Loa Loa (eye worm)	TAR-binding protein	0.0139	0.3399	0.3854
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0027	0.0549	0.135
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.035	0.8768	1
Trypanosoma brucei	GTP-binding nuclear protein rtb2, putative	0.0024	0.0487	0.4964
Echinococcus multilocularis	tissue type plasminogen activator	0.0034	0.0729	0.07
Onchocerca volvulus		0.0042	0.0949	0.0277
Brugia malayi	RNA recognition motif domain containing protein	0.0139	0.3399	0.3895
Entamoeba histolytica	Ran family GTPase	0.0024	0.0487	0.8795
Trichomonas vaginalis	penicillin-binding protein, putative	0.0042	0.0949	1
Toxoplasma gondii	GTP-binding nuclear protein ran/tc4	0.0024	0.0487	0.3017
Brugia malayi	beta-lactamase family protein	0.0042	0.0949	0.1062
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.1276	0.1248
Schistosoma mansoni	cpg binding protein	0.0037	0.0804	0.0804
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0073	0.0456
Echinococcus multilocularis	importin subunit beta 1	0.0033	0.0707	0.0678
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1276	0.1276
Brugia malayi	RNA binding protein	0.0139	0.3399	0.3895
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0949	0.1051
Schistosoma mansoni	cpg binding protein	0.0037	0.0804	0.0804
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0073	0.0456
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0073	0.0456
Echinococcus multilocularis	cpg binding protein	0.0037	0.0804	0.0775
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0027	0.0549	0.5644
Leishmania major	GTP-binding protein, putative	0.0024	0.0487	0.4964
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0035	0.0754	0.0827
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.1276	0.1248
Schistosoma mansoni	ran	0.0024	0.0487	0.0487
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.0949	0.0949
Trypanosoma brucei	importin beta-1 subunit, putative	0.0033	0.0707	0.736
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0949	0.1051
Mycobacterium ulcerans	esterase/lipase LipP	0.0042	0.0949	0.5
Brugia malayi	F/Y-rich N-terminus family protein	0.0011	0.0143	0.0129
Loa Loa (eye worm)	hypothetical protein	0.0347	0.8677	0.9895
Mycobacterium ulcerans	hypothetical protein	0.0042	0.0949	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0139	0.3399	0.3399

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.2311 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	0.8913 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	5.0119 uM	PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 14.1254 um	PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]	ChEMBL.	No reference
Potency (functional)	14.7157 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1556097

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 1425003