TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 374.457 | Formula: C18H22N4O3S
H donors: 1 H acceptors: 4 LogP: 0.82 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Nc1cccc(c1)c1nc(cc(n1)C1(CC1)S(=O)(=O)C)N1CCOCC1
InChi: 1S/C18H22N4O3S/c1-26(23,24)18(5-6-18)15-12-16(22-7-9-25-10-8-22)21-17(20-15)13-3-2-4-14(19)11-13/h2-4,11-12H,5-10,19H2,1H3
InChiKey: SKBWNZQKMZNBCV-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	ATR serine/threonine kinase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	Serine/threonine-protein kinase atr, putative	Get druggable targets OG5_128386	All targets in OG5_128386
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	Get druggable targets OG5_128386	All targets in OG5_128386
Trypanosoma brucei gambiense	phosphatidylinositol 3-related kinase, putative	Get druggable targets OG5_128386	All targets in OG5_128386
Trichomonas vaginalis	PIKK family atypical protein kinase	Get druggable targets OG5_128386	All targets in OG5_128386
Leishmania donovani	phosphatidylinositol 3-related kinase, putative	Get druggable targets OG5_128386	All targets in OG5_128386
Leishmania major	phosphatidylinositol 3-related kinase, putative	Get druggable targets OG5_128386	All targets in OG5_128386
Leishmania mexicana	phosphatidylinositol 3-related kinase, putative	Get druggable targets OG5_128386	All targets in OG5_128386
Leishmania infantum	phosphatidylinositol 3-related kinase, putative	Get druggable targets OG5_128386	All targets in OG5_128386
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	Get druggable targets OG5_128386	All targets in OG5_128386
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	Get druggable targets OG5_128386	All targets in OG5_128386
Cryptosporidium hominis	hypothetical protein	Get druggable targets OG5_128386	All targets in OG5_128386
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	Get druggable targets OG5_128386	All targets in OG5_128386
Schistosoma japonicum	Serine/threonine-protein kinase ATR, putative	Get druggable targets OG5_128386	All targets in OG5_128386
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	Get druggable targets OG5_128386	All targets in OG5_128386
Babesia bovis	phosphatidylinositol 3- and 4-kinase family protein	Get druggable targets OG5_128386	All targets in OG5_128386
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128386	All targets in OG5_128386
Candida albicans	potential phosphatidylinositol kinase similar to S. cerevisiae MEC1 (YBR136W) involved in DNA repair and recombination	Get druggable targets OG5_128386	All targets in OG5_128386
Cryptosporidium parvum	FRP1 like protein involved in DNA repair with a FAT domain and a phosphatidylinositol kinase domain at the C-terminus	Get druggable targets OG5_128386	All targets in OG5_128386
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128386	All targets in OG5_128386
Schistosoma japonicum	ko:K06640 ataxia telangiectasia and Rad3 related, putative	Get druggable targets OG5_128386	All targets in OG5_128386
Neospora caninum	phosphatidylinositol 3- and 4-kinase domain- containing protein, putative	Get druggable targets OG5_128386	All targets in OG5_128386
Schistosoma japonicum	hypothetical protein	Get druggable targets OG5_128386	All targets in OG5_128386
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	Get druggable targets OG5_128386	All targets in OG5_128386
Loa Loa (eye worm)	phosphatidylinositol 3	Get druggable targets OG5_128386	All targets in OG5_128386
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	Get druggable targets OG5_128386	All targets in OG5_128386
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	Get druggable targets OG5_128386	All targets in OG5_128386
Candida albicans	potential phosphatidylinositol kinase similar to S. cerevisiae MEC1 (YBR136W) involved in DNA repair and recombination	Get druggable targets OG5_128386	All targets in OG5_128386
Cryptosporidium hominis	hypothetical protein	Get druggable targets OG5_128386	All targets in OG5_128386
Cryptosporidium hominis	ataxia telangiectasia and Rad3-related protein	Get druggable targets OG5_128386	All targets in OG5_128386
Trichomonas vaginalis	PIKK family atypical protein kinase	Get druggable targets OG5_128386	All targets in OG5_128386
Leishmania braziliensis	phosphatidylinositol 3-related kinase, putative	Get druggable targets OG5_128386	All targets in OG5_128386

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
Mycobacterium tuberculosis	Probable cytochrome P450 138 Cyp138	0.0015	0.0253	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 125 Cyp125	0.0015	0.0253	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 139 Cyp139	0.0015	0.0253	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.1276	0.3851
Toxoplasma gondii	cytochrome p450 superfamily protein	0.0015	0.0253	0.123
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.1276	0.3851
Mycobacterium ulcerans	cytochrome p450 150 cyp150	0.0015	0.0253	0.5
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0035	0.3137	1
Mycobacterium tuberculosis	Possible cytochrome P450 126 Cyp126	0.0015	0.0253	0.5
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0022	0.1276	0.3545
Loa Loa (eye worm)	cytochrome P450 family protein	0.0015	0.0253	0.0808
Mycobacterium tuberculosis	Probable cytochrome P450 144 Cyp144	0.0015	0.0253	0.5
Mycobacterium ulcerans	cytochrome P450 51B1 Cyp51B1	0.0015	0.0253	0.5
Loa Loa (eye worm)	phosphatidylinositol 3	0.0035	0.3137	1
Mycobacterium ulcerans	cytochrome P450 142A3 Cyp142A3	0.0015	0.0253	0.5
Mycobacterium ulcerans	cytochrome P450 124A1, Cyp124A1	0.0015	0.0253	0.5
Loa Loa (eye worm)	cytochrome P450 family protein	0.0015	0.0253	0.0808
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0022	0.1276	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.1276	0.3851
Mycobacterium ulcerans	cytochrome P450 187A5 Cyp187A5	0.0015	0.0253	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.3137	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0022	0.1276	0.1049
Mycobacterium ulcerans	cytochrome P450 108B4 Cyp108B4	0.0015	0.0253	0.5
Mycobacterium ulcerans	cytochrome P450 143A4 Cyp143A4	0.0015	0.0253	0.5
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0022	0.1276	0.1049
Mycobacterium tuberculosis	Cytochrome P450 121 Cyp121	0.0015	0.0253	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	0.0015	0.0253	0.5
Mycobacterium ulcerans	cytochrome P450 140A5 Cyp140A5	0.0015	0.0253	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.1276	0.3851
Mycobacterium tuberculosis	Probable cytochrome P450 143 Cyp143	0.0015	0.0253	0.5
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0022	0.1276	0.3851
Mycobacterium tuberculosis	Probable cytochrome P450 140 Cyp140	0.0015	0.0253	0.5
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0022	0.1276	0.1049
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.1276	0.3851
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.1276	0.3851
Mycobacterium leprae	Conserved hypothetical protein	0.0015	0.0253	0.5
Loa Loa (eye worm)	cytochrome P450 family protein	0.0015	0.0253	0.0808
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.1276	0.3851
Loa Loa (eye worm)	CYP4Cod1	0.0015	0.0253	0.0808
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0022	0.1276	0.3545
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0022	0.1276	0.3545
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.1276	0.3851
Mycobacterium tuberculosis	Probable cytochrome P450 132 Cyp132	0.0015	0.0253	0.5
Mycobacterium ulcerans	cytochrome P450 125A7 Cyp125A7	0.0015	0.0253	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 137 Cyp137	0.0015	0.0253	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.1276	0.3851
Loa Loa (eye worm)	phosphatidylinositol 3	0.0022	0.1276	0.4067
Loa Loa (eye worm)	hypothetical protein	0.0014	0.011	0.0351
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0022	0.1276	0.3851
Mycobacterium tuberculosis	Probable cytochrome P450 130 Cyp130	0.0015	0.0253	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.1276	0.3851
Mycobacterium tuberculosis	Possible cytochrome P450 135B1 Cyp135B1	0.0015	0.0253	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0025	0.1769	0.5481
Mycobacterium leprae	putative cytochrome p450	0.0015	0.0253	0.5
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0022	0.1276	0.3851
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.1276	0.3851
Mycobacterium ulcerans	cytochrome P450 105Q4 Cyp105Q4	0.0015	0.0253	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.1276	0.3851
Mycobacterium ulcerans	cytochrome P450 150A6 Cyp150A6	0.0015	0.0253	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.1276	0.3851
Mycobacterium tuberculosis	Probable cytochrome P450 124 Cyp124	0.0015	0.0253	0.5
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0022	0.1276	0.1049
Mycobacterium tuberculosis	Possible cytochrome P450 135A1 Cyp135A1	0.0015	0.0253	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.1276	0.3851
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.1276	0.3851
Mycobacterium tuberculosis	Probable cytochrome P450 monooxygenase 142 Cyp142	0.0015	0.0253	0.5
Mycobacterium ulcerans	cytochrome P450 144A4 Cyp144A4	0.0015	0.0253	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.1276	0.3851
Trypanosoma brucei	cytochrome P450, putative	0.0015	0.0253	0.0474
Mycobacterium ulcerans	cytochrome P450 126A3 Cyp126A3	0.0015	0.0253	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.1276	0.3851
Mycobacterium ulcerans	cytochrome P450 191A3 Cyp191A3	0.0015	0.0253	0.5
Trypanosoma brucei	Lanosterol 14-alpha demethylase	0.0015	0.0253	0.0474
Mycobacterium ulcerans	cytochrome P450 136A2 Cyp136A2	0.0015	0.0253	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.1276	0.3851
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.0025	0.1769	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.1276	0.3851
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.1276	0.3851
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.1276	0.3851
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0022	0.1276	0.1049
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.1276	0.3851
Mycobacterium ulcerans	cytochrome P450 143A3 Cyp143A3	0.0015	0.0253	0.5
Mycobacterium tuberculosis	Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM)	0.0015	0.0253	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 141 Cyp141	0.0015	0.0253	0.5
Mycobacterium ulcerans	cytochrome P450 188A3 Cyp188A3	0.0015	0.0253	0.5
Mycobacterium ulcerans	cytochrome P450 187A4 Cyp187A4	0.0015	0.0253	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.1276	0.3851
Giardia lamblia	GTOR	0.0022	0.1276	0.5
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.0035	0.3137	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.1276	0.3851
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0022	0.1276	0.3851
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0022	0.1276	0.3545
Mycobacterium ulcerans	cytochrome P450 123A3 Cyp123A3	0.0015	0.0253	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.1276	0.3851
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0022	0.1276	0.1049
Mycobacterium tuberculosis	Probable cytochrome P450 128 Cyp128	0.0015	0.0253	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.1276	0.3851
Trypanosoma cruzi	target of rapamycin kinase 3	0.0022	0.1276	0.1049
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.1276	0.3851
Mycobacterium ulcerans	cytochrome P450 189A7 Cyp189A7	0.0015	0.0253	0.5
Loa Loa (eye worm)	cytochrome P450	0.0015	0.0253	0.0808
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.1276	0.3851
Mycobacterium tuberculosis	Probable cytochrome P450 123 Cyp123	0.0015	0.0253	0.5
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0015	0.0253	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.2 uM	Inhibition of ATR in human HeLa cell nuclear extracts using glutathione S-transferase-p53N66 and ATP as substrate incubated for 10 mins prior to ATP addition measured after 1 hr by ELISA	ChEMBL.	23394205
IC50 (binding)	> 30 uM	Inhibition of ATR-mediated CHK1 phosphorylation at serine 345 in human HT29 cells after 1 hr in presence of 4-nitroquinoline 1-oxide	ChEMBL.	23394205

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: CHEMBL2325714

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 1724190