TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 694.015 | Formula: C34H34BrClN4O5
H donors: 2 H acceptors: 4 LogP: 5.35 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: CN[C@H](C(=O)N[C@H]1CN(c2c(N(C1=O)Cc1c(OC)ccc3c1ccc(c3)Br)cccc2)C(=O)c1ccc(cc1)C(=O)C)C.Cl
InChi: 1S/C34H33BrN4O5.ClH/c1-20(36-3)32(41)37-28-19-39(33(42)23-11-9-22(10-12-23)21(2)40)30-8-6-5-7-29(30)38(34(28)43)18-27-26-15-14-25(35)17-24(26)13-16-31(27)44-4;/h5-17,20,28,36H,18-19H2,1-4H3,(H,37,41);1H/t20-,28-;/m0./s1
InChiKey: WEHMXUQKHFVNFA-DZGIFAGBSA-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	X-linked inhibitor of apoptosis, E3 ubiquitin protein ligase	Starlite/ChEMBL	References
Homo sapiens	cytochrome P450, family 3, subfamily A, polypeptide 4	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Leishmania braziliensis	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)	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
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
Candida albicans	similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11	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
Loa Loa (eye worm)	CYP4Cod1	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
Leishmania donovani	cytochrome p450-like protein	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
Leishmania infantum	cytochrome p450-like 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 major	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	cytochrome P450 56	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
Brugia malayi	Cytochrome P450 family 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 cruzi	cytochrome P450, putative	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

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 3, subfamily A, polypeptide 4	502 aa	492 aa	24.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	TK/FER protein kinase	0.0028	0.2657	0.2657
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0349	0.0349
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0028	0.2657	0.2392
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0017	0.0349	0.0349
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0028	0.2657	0.2392
Brugia malayi	SH2 domain containing protein	0.0017	0.0349	0.0349
Schistosoma mansoni	inhibitor of apoptosis protein	0.0065	1	1
Echinococcus granulosus	tyrosine kinase	0.0028	0.2657	0.2392
Onchocerca volvulus		0.0028	0.2657	0.2392
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0028	0.2657	0.2392
Loa Loa (eye worm)	SH2 domain-containing protein	0.0017	0.0349	0.0349
Onchocerca volvulus		0.0028	0.2657	0.2392
Brugia malayi	Tyrosine-protein kinase abl-1	0.0028	0.2657	0.2657
Leishmania major	cytochrome p450-like protein	0.0015	0	0.5
Brugia malayi	hypothetical protein	0.0028	0.2657	0.2657
Echinococcus multilocularis	inhibitor of apoptosis protein	0.0065	1	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.2657	0.2657
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0028	0.2657	0.2392
Loa Loa (eye worm)	STAT protein	0.0017	0.0349	0.0349
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0349	0.0349
Brugia malayi	Variant SH3 domain containing protein	0.0017	0.0349	0.0349
Brugia malayi	SH2 domain containing protein	0.0028	0.2657	0.2657
Brugia malayi	SH2 domain containing protein	0.0017	0.0349	0.0349
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0028	0.2657	0.2392
Echinococcus granulosus	tyrosine protein kinase Fps85D	0.0028	0.2657	0.2392
Loa Loa (eye worm)	TK/FER protein kinase	0.0028	0.2657	0.2657
Echinococcus multilocularis	baculoviral IAP repeat containing protein	0.0065	1	1
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0028	0.2657	0.2392
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0028	0.2657	0.2392
Loa Loa (eye worm)	TK protein kinase	0.0028	0.2657	0.2657
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0028	0.2657	0.2392
Schistosoma mansoni	hypothetical protein	0.0065	1	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0349	0.0349
Onchocerca volvulus		0.0028	0.2657	0.2392
Loa Loa (eye worm)	hypothetical protein	0.0065	1	1
Brugia malayi	cytokine inducible SH2-containing protein 5	0.0017	0.0349	0.0349
Echinococcus multilocularis	tyrosine protein kinase Fps85D	0.0028	0.2657	0.2392
Brugia malayi	protein-tyrosine kinase	0.0028	0.2657	0.2657
Echinococcus multilocularis	tyrosine protein kinase shark	0.0028	0.2657	0.2392
Trypanosoma cruzi	cytochrome P450, putative	0.0015	0	0.5
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0028	0.2657	0.2392
Brugia malayi	RhoGAP domain containing protein	0.0017	0.0349	0.0349
Loa Loa (eye worm)	TK/FER protein kinase	0.0028	0.2657	0.2657
Onchocerca volvulus		0.0028	0.2657	0.2392
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0349	0.0349
Trypanosoma brucei	cytochrome P450, putative	0.0015	0	0.5
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0028	0.2657	0.2392
Loa Loa (eye worm)	RhoGAP domain-containing protein	0.0017	0.0349	0.0349
Brugia malayi	Protein kinase domain containing protein	0.0028	0.2657	0.2657
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0028	0.2657	0.2392
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0349	0.0349
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0028	0.2657	0.2392
Echinococcus granulosus	tyrosine kinase	0.0028	0.2657	0.2392
Loa Loa (eye worm)	hypothetical protein	0.0065	1	1
Loa Loa (eye worm)	sex muscle abnormal protein 5	0.0017	0.0349	0.0349
Echinococcus granulosus	tyrosine protein kinase shark	0.0028	0.2657	0.2392
Echinococcus granulosus	baculoviral IAP repeat containing protein	0.0065	1	1
Brugia malayi	Variant SH3 domain containing protein	0.0017	0.0349	0.0349
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0017	0.0349	0.0349
Brugia malayi	Variant SH3 domain containing protein	0.0017	0.0349	0.0349
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0028	0.2657	0.2392
Loa Loa (eye worm)	TK/FER protein kinase	0.0028	0.2657	0.2657
Echinococcus multilocularis	c src tyrosine kinase	0.0028	0.2657	0.2392
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0349	0.0349
Onchocerca volvulus		0.0028	0.2657	0.2392
Brugia malayi	SH2 domain containing protein	0.0017	0.0349	0.0349
Schistosoma mansoni	tyrosine kinase	0.0028	0.2657	0.2392
Echinococcus multilocularis	tyrosine kinase	0.0028	0.2657	0.2392
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0017	0.0349	0.0349
Loa Loa (eye worm)	TK/FER protein kinase	0.0028	0.2657	0.2657
Brugia malayi	SH2 domain containing protein	0.0028	0.2657	0.2657
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0028	0.2657	0.2392
Trypanosoma cruzi	cytochrome P450, putative	0.0015	0	0.5
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0028	0.2657	0.2392
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0028	0.2657	0.2392
Echinococcus granulosus	inhibitor of apoptosis protein	0.0065	1	1
Onchocerca volvulus		0.0028	0.2657	0.2392
Loa Loa (eye worm)	TK/FER protein kinase	0.0028	0.2657	0.2657
Brugia malayi	Protein kinase domain containing protein	0.0028	0.2657	0.2657
Loa Loa (eye worm)	cytokine inducible SH2-containing protein 5	0.0017	0.0349	0.0349
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0028	0.2657	0.2392
Loa Loa (eye worm)	SH2 domain-containing protein	0.0017	0.0349	0.0349
Onchocerca volvulus		0.0065	1	1
Echinococcus granulosus	tyrosine protein kinase Blk	0.0028	0.2657	0.2392
Schistosoma mansoni	tyrosine kinase	0.0028	0.2657	0.2392
Loa Loa (eye worm)	TK/FER protein kinase	0.0028	0.2657	0.2657
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0028	0.2657	0.2392
Schistosoma mansoni	tyrosine kinase	0.0028	0.2657	0.2392
Brugia malayi	Inhibitor of Apoptosis domain containing protein	0.0065	1	1
Schistosoma mansoni	inhibitor of apoptosis (iap) domain family member	0.0065	1	1
Brugia malayi	Sex muscle abnormal protein 5	0.0017	0.0349	0.0349
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0028	0.2657	0.2392
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0349	0.0349
Brugia malayi	SH2 domain containing protein	0.0017	0.0349	0.0349
Brugia malayi	STAT protein, DNA binding domain containing protein	0.0017	0.0349	0.0349
Loa Loa (eye worm)	TK/ABL protein kinase	0.0028	0.2657	0.2657
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0015	0	0.5
Brugia malayi	Protein kinase domain containing protein	0.0028	0.2657	0.2657
Loa Loa (eye worm)	SRC-1	0.0028	0.2657	0.2657
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0017	0.0349	0.0349
Brugia malayi	SH2 domain containing protein	0.0017	0.0349	0.0349
Brugia malayi	tRNA modification GTPase TrmE family protein	0.0017	0.0349	0.0349
Brugia malayi	SRC-1	0.0028	0.2657	0.2657
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0349	0.0349
Schistosoma mansoni	tyrosine kinase	0.0028	0.2657	0.2392
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0028	0.2657	0.2392
Brugia malayi	Protein kinase domain containing protein	0.0028	0.2657	0.2657
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0349	0.0349
Loa Loa (eye worm)	SH2 domain-containing protein	0.0017	0.0349	0.0349
Echinococcus granulosus	tyrosine protein kinase Srms	0.0028	0.2657	0.2392
Brugia malayi	hypothetical protein	0.0017	0.0349	0.0349
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0028	0.2657	0.2392
Brugia malayi	Tensin	0.0017	0.0349	0.0349
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0028	0.2657	0.2392
Echinococcus granulosus	c src tyrosine kinase	0.0028	0.2657	0.2392
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0028	0.2657	0.2392
Schistosoma mansoni	tyrosine kinase	0.0028	0.2657	0.2392
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0349	0.0349
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0028	0.2657	0.2392
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0028	0.2657	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0028	0.2657	0.2657
Brugia malayi	Variant SH3 domain containing protein	0.0017	0.0349	0.0349
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0349	0.0349
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0028	0.2657	0.2392
Schistosoma mansoni	tyrosine kinase	0.0028	0.2657	0.2392
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0349	0.0349
Onchocerca volvulus	Deterin homolog	0.0065	1	1
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0028	0.2657	0.2392
Brugia malayi	SH2 domain containing protein	0.0017	0.0349	0.0349
Brugia malayi	SH2 domain containing protein	0.0017	0.0349	0.0349
Loa Loa (eye worm)	TK/FER protein kinase	0.0028	0.2657	0.2657
Brugia malayi	Protein kinase domain containing protein	0.0028	0.2657	0.2657
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0349	0.0349
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0028	0.2657	0.2392
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0349	0.0349
Loa Loa (eye worm)	TK/FER protein kinase	0.0028	0.2657	0.2657
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0349	0.0349

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.022 uM	Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by TR-FRET Assay	ChEMBL.	24093940
IC50 (ADMET)	= 1.8 uM	Inhibition of CYP3A4 (unknown origin)	ChEMBL.	24093940
IC50 (binding)	= 39.3 uM	Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 45 mins by TR-FRET Assay	ChEMBL.	24093940

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: CHEMBL2436206

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 1788596