TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 598.712 | Formula: C33H34N4O5S
H donors: 2 H acceptors: 3 LogP: 3.86 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: OCCN1CCN(CC1)CC(=O)Nc1ccc(c2c1c1ccccc1s2)c1cccc2c1oc(cc2=O)N1CCOCC1
InChi: 1S/C33H34N4O5S/c38-17-14-35-10-12-36(13-11-35)21-29(40)34-26-9-8-23(33-31(26)25-4-1-2-7-28(25)43-33)22-5-3-6-24-27(39)20-30(42-32(22)24)37-15-18-41-19-16-37/h1-9,20,38H,10-19,21H2,(H,34,40)
InChiKey: QPJUVRIRYLMERM-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	cytochrome P450, family 1, subfamily A, polypeptide 2	Starlite/ChEMBL	References
Homo sapiens	cytochrome P450, family 2, subfamily C, polypeptide 19	Starlite/ChEMBL	References
Homo sapiens	cytochrome P450, family 2, subfamily C, polypeptide 9	Starlite/ChEMBL	References
Homo sapiens	protein kinase, DNA-activated, catalytic polypeptide	Starlite/ChEMBL	References
Homo sapiens	cytochrome P450, family 3, subfamily A, polypeptide 4	Starlite/ChEMBL	References
Homo sapiens	cytochrome P450, family 2, subfamily D, polypeptide 6	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trypanosoma cruzi	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	cytochrome P450 556	Get druggable targets OG5_126554	All targets in OG5_126554
Leishmania donovani	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11	Get druggable targets OG5_126554	All targets in OG5_126554
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA	Get druggable targets OG5_126554	All targets in OG5_126554
Brugia malayi	Cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma congolense	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Loa Loa (eye worm)	cytochrome P450 family protein	Get druggable targets OG5_126582	All targets in OG5_126582
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	Get druggable targets OG5_126554	All targets in OG5_126554
Loa Loa (eye worm)	cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Leishmania braziliensis	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Echinococcus granulosus	DNA dependent protein kinase catalytic subunit	Get druggable targets OG5_132688	All targets in OG5_132688
Candida albicans	cytochrome P450 56	Get druggable targets OG5_126554	All targets in OG5_126554
Brugia malayi	Cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma brucei	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Loa Loa (eye worm)	cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma brucei gambiense	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Leishmania infantum	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Loa Loa (eye worm)	CYP4Cod1	Get druggable targets OG5_126554	All targets in OG5_126554
Leishmania mexicana	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma cruzi	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	Get druggable targets OG5_132688	All targets in OG5_132688
Brugia malayi	Cytochrome P450 family protein	Get druggable targets OG5_126582	All targets in OG5_126582
Leishmania major	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	cytochrome P450	cytochrome P450, family 2, subfamily D, polypeptide 6	497 aa	425 aa	32.0 %
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	cytochrome P450, family 2, subfamily C, polypeptide 9	490 aa	441 aa	21.8 %
Brugia malayi	Cytochrome P450 family protein	cytochrome P450, family 1, subfamily A, polypeptide 2	516 aa	470 aa	26.2 %
Leishmania major	cytochrome p450-like protein	cytochrome P450, family 2, subfamily C, polypeptide 19	490 aa	411 aa	23.1 %
Brugia malayi	cytochrome P450	cytochrome P450, family 3, subfamily A, polypeptide 4	502 aa	492 aa	24.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma cruzi	hypothetical protein, conserved	0.011	0.32	1
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0022	0.0271	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	1
Trypanosoma cruzi	cytochrome P450, putative	0.0032	0.0608	0.1199
Mycobacterium tuberculosis	Probable cytochrome P450 130 Cyp130	0.0021	0.0255	0.5
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0022	0.0271	0.0051
Mycobacterium tuberculosis	Probable cytochrome P450 141 Cyp141	0.0021	0.0255	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 132 Cyp132	0.0021	0.0255	0.5
Loa Loa (eye worm)	cytochrome P450 family protein	0.0032	0.0608	0.3392
Mycobacterium tuberculosis	Possible cytochrome P450 135B1 Cyp135B1	0.0021	0.0255	0.5
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0022	0.0271	0.0053
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	1
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0022	0.0271	0.5
Trypanosoma brucei	Lanosterol 14-alpha demethylase	0.0021	0.0255	0.4194
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	1
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0022	0.0271	0.4453
Loa Loa (eye worm)	cytochrome P450 family protein	0.0032	0.0608	0.3392
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0022	0.0271	0.151
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0022	0.0271	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	1
Mycobacterium tuberculosis	Probable cytochrome P450 140 Cyp140	0.0021	0.0255	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 monooxygenase 142 Cyp142	0.0021	0.0255	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	1
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0022	0.0271	0.4453
Mycobacterium tuberculosis	Possible cytochrome P450 135A1 Cyp135A1	0.0021	0.0255	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	1
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0022	0.0271	0.5
Toxoplasma gondii	cytochrome p450 superfamily protein	0.0021	0.0255	0.9419
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	1
Mycobacterium tuberculosis	Probable cytochrome P450 128 Cyp128	0.0021	0.0255	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0022	0.0271	0.0053
Loa Loa (eye worm)	cytochrome P450 family protein	0.0067	0.1792	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	1
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0032	0.0608	1
Trypanosoma brucei	cytochrome P450, putative	0.0032	0.0608	1
Mycobacterium tuberculosis	Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM)	0.0021	0.0255	0.5
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0022	0.0271	0.4453
Brugia malayi	Cytochrome P450 family protein	0.0032	0.0608	0.2296
Leishmania major	cytochrome p450-like protein	0.0032	0.0608	0.1144
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0022	0.0271	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0022	0.0271	0.0102
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	1
Loa Loa (eye worm)	cytochrome P450	0.0021	0.0255	0.1423
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0022	0.0271	0.0016
Mycobacterium tuberculosis	Probable cytochrome P450 138 Cyp138	0.0021	0.0255	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	1
Brugia malayi	Cytochrome P450 family protein	0.0032	0.0608	0.2296
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	1
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0022	0.0271	0.0016
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0022	0.0271	0.4453
Mycobacterium tuberculosis	Probable cytochrome P450 125 Cyp125	0.0021	0.0255	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 139 Cyp139	0.0021	0.0255	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	1
Mycobacterium leprae	putative cytochrome p450	0.0021	0.0255	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	1
Mycobacterium leprae	Conserved hypothetical protein	0.0021	0.0255	0.5
Loa Loa (eye worm)	CYP4Cod1	0.0032	0.0608	0.3392
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	1
Mycobacterium tuberculosis	Probable cytochrome P450 123 Cyp123	0.0021	0.0255	0.5
Mycobacterium tuberculosis	Possible cytochrome P450 126 Cyp126	0.0021	0.0255	0.5
Giardia lamblia	GTOR	0.0022	0.0271	0.5
Mycobacterium tuberculosis	Cytochrome P450 121 Cyp121	0.0021	0.0255	0.5
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0022	0.0271	0.0051
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0022	0.0271	0.0053
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	0.0021	0.0255	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 124 Cyp124	0.0021	0.0255	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	1
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0022	0.0271	0.0016
Brugia malayi	Cytochrome P450 family protein	0.0067	0.1792	1
Mycobacterium tuberculosis	Probable cytochrome P450 144 Cyp144	0.0021	0.0255	0.5
Trypanosoma cruzi	cytochrome P450, putative	0.0032	0.0608	0.1199
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.0022	0.0271	0.0051
Trypanosoma cruzi	target of rapamycin kinase 3	0.0022	0.0271	0.0053
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0022	0.0271	0.0051
Loa Loa (eye worm)	phosphatidylinositol 3	0.0022	0.0271	0.151
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0022	0.0271	0.4453
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0022	0.0271	0.0051
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	1
Leishmania major	hypothetical protein, conserved	0.0114	0.334	1
Mycobacterium tuberculosis	Probable cytochrome P450 143 Cyp143	0.0021	0.0255	0.5
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0022	0.0271	0.0016
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.0313	1	1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0022	0.0271	0.0053
Mycobacterium tuberculosis	Probable cytochrome P450 137 Cyp137	0.0021	0.0255	0.5
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0022	0.0271	0.0102
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	1

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	= 109 nM	Inhibition of DNA-PK autophosphorylation at S2056 in human HeLa cells	ChEMBL.	23855836
Fu (ADMET)	= 9.8 %	Fraction unbound in human Plasma	ChEMBL.	23855836
IC50 (binding)	= 5 nM	Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay	ChEMBL.	23855836
IC50 (ADMET)	> 10 uM	Inhibition of CYP1A2 (unknown origin)	ChEMBL.	23855836
IC50 (ADMET)	> 10 uM	Inhibition of CYP2C19 (unknown origin)	ChEMBL.	23855836
IC50 (ADMET)	> 10 uM	Inhibition of CYP2C9 (unknown origin)	ChEMBL.	23855836
IC50 (ADMET)	> 10 uM	Inhibition of CYP2D6 (unknown origin)	ChEMBL.	23855836
IC50 (ADMET)	> 10 uM	Inhibition of CYP3A4 (unknown origin)	ChEMBL.	23855836
IC50 (binding)	> 30 uM	Inhibition of human ERG expressed in cisapride treated CHO cells by Ion Works assay	ChEMBL.	23855836

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: CHEMBL2420310

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 1771975