TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 298.343 | Formula: C15H18N6O
H donors: 2 H acceptors: 3 LogP: 1.39 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CN(Cc1cccc(c1)COc1nc(N)nc2c1nc[nH]2)C
InChi: 1S/C15H18N6O/c1-21(2)7-10-4-3-5-11(6-10)8-22-14-12-13(18-9-17-12)19-15(16)20-14/h3-6,9H,7-8H2,1-2H3,(H3,16,17,18,19,20)
InChiKey: SGMHYUAQYLJKMP-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	O-6-methylguanine-DNA methyltransferase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Candida albicans	6-O-methylguanine-DNA methylase	Get druggable targets OG5_127355	All targets in OG5_127355
Trypanosoma cruzi	O-6 methyl-guanine alkyl transferase, putative	Get druggable targets OG5_127355	All targets in OG5_127355
Mycobacterium ulcerans	methylated-DNA--protein-cysteine methyltransferase Ogt	Get druggable targets OG5_127355	All targets in OG5_127355
Mycobacterium tuberculosis	Methylated-DNA--protein-cysteine methyltransferase Ogt (6-O-methylguanine-DNA methyltransferase) (O-6-methylguanine-DNA-alkyltra	Get druggable targets OG5_127355	All targets in OG5_127355
Candida albicans	similar to bacterial Ada regulatory protein	Get druggable targets OG5_127355	All targets in OG5_127355
Leishmania infantum	hypothetical protein, conserved	Get druggable targets OG5_127355	All targets in OG5_127355
Leishmania braziliensis	hypothetical protein, conserved	Get druggable targets OG5_127355	All targets in OG5_127355
Chlamydia trachomatis	methylated-DNA protein-cysteine methyltransferase	Get druggable targets OG5_127355	All targets in OG5_127355
Candida albicans	similar to bacterial Ada regulatory protein	Get druggable targets OG5_127355	All targets in OG5_127355
Trypanosoma cruzi	O-6 methyl-guanine alkyl transferase, putative	Get druggable targets OG5_127355	All targets in OG5_127355
Treponema pallidum	methylated-DNA-protein-cysteine S-methyltransferase (dat)	Get druggable targets OG5_127355	All targets in OG5_127355
Leishmania mexicana	hypothetical protein, conserved	Get druggable targets OG5_127355	All targets in OG5_127355
Leishmania donovani	methylated-DNA-[protein]-cysteine S-methyltransferase, putative	Get druggable targets OG5_127355	All targets in OG5_127355
Mycobacterium leprae	PROBABLE METHYLATED-DNA--PROTEIN-CYSTEINE METHYLTRANSFERASE OGT (6-O-methylguanine-DNA methyltransferase) (O-6-methylguanine-DNA	Get druggable targets OG5_127355	All targets in OG5_127355
Candida albicans	6-O-methylguanine-DNA methylase	Get druggable targets OG5_127355	All targets in OG5_127355
Leishmania major	hypothetical protein, conserved	Get druggable targets OG5_127355	All targets in OG5_127355
Trichomonas vaginalis	methylated-DNA--protein-cysteine methyltransferase, putative	Get druggable targets OG5_127355	All targets in OG5_127355

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
Trypanosoma cruzi	hypothetical protein, conserved	0.0107	0.1163	1
Mycobacterium tuberculosis	Conserved protein	0.0107	0.1163	0.0771
Leishmania major	hypothetical protein, conserved	0.0107	0.1163	1
Mycobacterium ulcerans	esterase/lipase LipP	0.0107	0.1163	0.1392
Toxoplasma gondii	aldehyde dehydrogenase	0.0059	0.0425	0.3305
Loa Loa (eye worm)	hypothetical protein	0.0107	0.1163	0.133
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0047	0.0241	0.0218
Echinococcus granulosus	beta LACTamase domain containing family member	0.0107	0.1163	0.2325
Mycobacterium leprae	PROBABLE METHYLATED-DNA--PROTEIN-CYSTEINE METHYLTRANSFERASE OGT (6-O-methylguanine-DNA methyltransferase) (O-6-methylguanine-DNA	0.0233	0.3085	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.0425	0.0508
Trichomonas vaginalis	D-aminoacylase, putative	0.0107	0.1163	0.133
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0107	0.1163	0.1392
Echinococcus multilocularis	survival motor neuron protein 1	0.023	0.3043	0.6285
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0107	0.1163	0.0771
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0107	0.1163	0.0771
Mycobacterium tuberculosis	Probable lipase LipD	0.0107	0.1163	0.0771
Echinococcus granulosus	geminin	0.0346	0.4806	1
Schistosoma mansoni	hypothetical protein	0.0346	0.4806	0.5721
Chlamydia trachomatis	methylated-DNA protein-cysteine methyltransferase	0.0077	0.0695	0.5
Onchocerca volvulus		0.0091	0.0922	0.7383
Trichomonas vaginalis	methylated-DNA--protein-cysteine methyltransferase, putative	0.0077	0.0695	0.0766
Trypanosoma cruzi	hypothetical protein, conserved	0.0107	0.1163	1
Loa Loa (eye worm)	glutaminase 2	0.0578	0.8355	1
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0158	0.1941	0.2268
Schistosoma mansoni	alpha-glucosidase	0.0136	0.1605	0.1862
Treponema pallidum	methylated-DNA-protein-cysteine S-methyltransferase (dat)	0.0077	0.0695	0.5
Trypanosoma brucei	glucosidase, putative	0.0035	0.006	0.0516
Trypanosoma brucei	hypothetical protein, conserved	0.0107	0.1163	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0107	0.1163	0.133
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.0258	0.0238
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0107	0.1163	0.0771
Leishmania major	hypothetical protein, conserved	0.0077	0.0695	0.5758
Loa Loa (eye worm)	hypothetical protein	0.0107	0.1163	0.133
Trypanosoma cruzi	O-6 methyl-guanine alkyl transferase, putative	0.0077	0.0695	0.5758
Onchocerca volvulus		0.0107	0.1163	1
Brugia malayi	beta-lactamase	0.0107	0.1163	0.133
Schistosoma mansoni	survival motor neuron protein	0.0047	0.0241	0.0218
Loa Loa (eye worm)	hypothetical protein	0.0107	0.1163	0.133
Trichomonas vaginalis	D-aminoacylase, putative	0.0107	0.1163	0.133
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0059	0.0425	0.0768
Loa Loa (eye worm)	hypothetical protein	0.023	0.3043	0.3596
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0048	0.0258	0.0238
Loa Loa (eye worm)	beta-lactamase	0.0107	0.1163	0.133
Brugia malayi	RNA binding protein	0.0062	0.0468	0.0492
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0107	0.1163	0.133
Schistosoma mansoni	hypothetical protein	0.0047	0.0241	0.0218
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0062	0.0468	0.0492
Trichomonas vaginalis	glutaminase, putative	0.0578	0.8355	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0107	0.1163	0.133
Mycobacterium tuberculosis	Probable hydrolase	0.0107	0.1163	0.0771
Brugia malayi	TAR-binding protein	0.0062	0.0468	0.0492
Toxoplasma gondii	ABC1 family protein	0.0107	0.1163	1
Mycobacterium ulcerans	lipase LipD	0.0107	0.1163	0.1392
Loa Loa (eye worm)	hypothetical protein	0.0107	0.1163	0.133
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.0425	0.0508
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0035	0.006	0.5
Schistosoma mansoni	alpha-glucosidase	0.0136	0.1605	0.1862
Mycobacterium ulcerans	methylated-DNA--protein-cysteine methyltransferase Ogt	0.0233	0.3085	0.3693
Loa Loa (eye worm)	hypothetical protein	0.0107	0.1163	0.133
Brugia malayi	RNA recognition motif domain containing protein	0.0062	0.0468	0.0492
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.0425	0.044
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.0258	0.0417
Plasmodium vivax	hypothetical protein, conserved	0.0107	0.1163	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0468	0.0492
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0468	0.0492
Onchocerca volvulus		0.0107	0.1163	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.0258	0.0238
Mycobacterium ulcerans	hypothetical protein	0.0107	0.1163	0.1392
Schistosoma mansoni	hypothetical protein	0.0346	0.4806	0.5721
Brugia malayi	hypothetical protein	0.023	0.3043	0.3596
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0468	0.0492
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.0258	0.0417
Loa Loa (eye worm)	RNA binding protein	0.0062	0.0468	0.0492
Echinococcus granulosus	lysosomal alpha glucosidase	0.0158	0.1941	0.3965
Mycobacterium tuberculosis	Probable esterase LipL	0.0107	0.1163	0.0771
Mycobacterium ulcerans	beta-lactamase	0.0107	0.1163	0.1392
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0107	0.1163	0.133
Loa Loa (eye worm)	glutaminase	0.0578	0.8355	1
Brugia malayi	glutaminase DH11.1	0.0578	0.8355	1
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0059	0.0425	0.0768
Loa Loa (eye worm)	TAR-binding protein	0.0062	0.0468	0.0492
Schistosoma mansoni	glutaminase	0.0578	0.8355	1
Mycobacterium tuberculosis	Probable lipase LipE	0.0107	0.1163	0.0771
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0059	0.0425	0.3305
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0468	0.0492
Loa Loa (eye worm)	hypothetical protein	0.0107	0.1163	0.133
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0158	0.1941	0.3965
Mycobacterium tuberculosis	Conserved protein	0.0107	0.1163	0.0771
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0468	0.0492
Echinococcus multilocularis	geminin	0.0346	0.4806	1
Mycobacterium ulcerans	glutaminase	0.0578	0.8355	1
Brugia malayi	beta-lactamase family protein	0.0107	0.1163	0.133
Mycobacterium tuberculosis	Conserved protein	0.0107	0.1163	0.0771
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.0258	0.0417
Loa Loa (eye worm)	MH2 domain-containing protein	0.0116	0.1291	0.1484
Echinococcus granulosus	tar DNA binding protein	0.0062	0.0468	0.0861
Trichomonas vaginalis	penicillin-binding protein, putative	0.0107	0.1163	0.133
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0107	0.1163	0.133
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.0425	0.0508
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0048	0.0258	0.0238
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0158	0.1941	0.3965
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.0258	0.0238
Loa Loa (eye worm)	transcription factor SMAD2	0.0116	0.1291	0.1484
Onchocerca volvulus		0.0107	0.1163	1
Trypanosoma cruzi	O-6 methyl-guanine alkyl transferase, putative	0.0077	0.0695	0.5758
Echinococcus multilocularis	tar DNA binding protein	0.0062	0.0468	0.0861
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0158	0.1941	0.2268
Brugia malayi	beta-lactamase family protein	0.0107	0.1163	0.133
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.0425	0.044
Trichomonas vaginalis	penicillin-binding protein, putative	0.0107	0.1163	0.133
Brugia malayi	MH2 domain containing protein	0.0116	0.1291	0.1484
Trichomonas vaginalis	esterase, putative	0.0107	0.1163	0.133
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0035	0.006	0.5
Echinococcus granulosus	survival motor neuron protein 1	0.023	0.3043	0.6285
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0107	0.1163	0.2325
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.0258	0.0417
Mycobacterium tuberculosis	Methylated-DNA--protein-cysteine methyltransferase Ogt (6-O-methylguanine-DNA methyltransferase) (O-6-methylguanine-DNA-alkyltra	0.0233	0.3085	0.2779

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.025 uM	Inhibition of AGT in human HL60 cells assessed as AGT levels using [3H]AGT after 2 hrs	ChEMBL.	22932317
Inhibition (binding)		Inhibition of purified recombinant human AGT assessed as ability to repair L1210 DNA containing cross-link precursor lesions at 0.01 to 1 uM after 10 mins	ChEMBL.	22932317
Ratio (binding)	= 0.64	Inhibition of AGT in human HL60 cells assessed as AGT levels using [3H]AGT after 2 hrs relative to O6-BG	ChEMBL.	22932317
Stability (ADMET)	= 0.2 uM	Stability of the compound in mouse EMT6 cells assessed as parent compound level under oxic condition at 200 uM after 1 hr by HPLC analysis	ChEMBL.	22932317

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: CHEMBL2171205

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 1679878