TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 537.717 | Formula: C29H39N5O3S
H donors: 3 H acceptors: 4 LogP: 6.15 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: CC(Oc1cc(C2CCNCC2)c(cc1Nc1ncc(c(n1)Nc1ccccc1S(=O)(=O)C(C)C)C)C)C
InChi: 1S/C29H39N5O3S/c1-18(2)37-26-16-23(22-11-13-30-14-12-22)20(5)15-25(26)33-29-31-17-21(6)28(34-29)32-24-9-7-8-10-27(24)38(35,36)19(3)4/h7-10,15-19,22,30H,11-14H2,1-6H3,(H2,31,32,33,34)
InChiKey: RCSMIXJVDRCRBA-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	insulin receptor	Starlite/ChEMBL	References
Homo sapiens	anaplastic lymphoma receptor tyrosine kinase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	tyrosine kinase	Get druggable targets OG5_129857	All targets in OG5_129857
Schistosoma japonicum	IPR000494,EGF receptor, L domain,domain-containing	Get druggable targets OG5_129857	All targets in OG5_129857
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129857	All targets in OG5_129857
Schistosoma japonicum	ko:K04527 insulin receptor, putative	Get druggable targets OG5_129857	All targets in OG5_129857
Loa Loa (eye worm)	TK/ALK protein kinase	Get druggable targets OG5_132231	All targets in OG5_132231
Schistosoma japonicum	IPR008957,Fibronectin, type III-like fold,domain-containing	Get druggable targets OG5_129857	All targets in OG5_129857
Brugia malayi	Protein kinase domain containing protein	Get druggable targets OG5_129857	All targets in OG5_129857
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132231	All targets in OG5_132231
Echinococcus granulosus	insulin receptor	Get druggable targets OG5_129857	All targets in OG5_129857
Echinococcus multilocularis	insulin growth factor 1 receptor beta	Get druggable targets OG5_129857	All targets in OG5_129857
Brugia malayi	Protein kinase domain containing protein	Get druggable targets OG5_132231	All targets in OG5_132231
Brugia malayi	Protein kinase domain containing protein	Get druggable targets OG5_129857	All targets in OG5_129857
Schistosoma japonicum	ko:K08252 receptor protein-tyrosine kinase [EC2.7.10.1], putative	Get druggable targets OG5_129857	All targets in OG5_129857
Schistosoma japonicum	Insulin-like peptide receptor precursor, putative	Get druggable targets OG5_129857	All targets in OG5_129857
Loa Loa (eye worm)	TK/INSR protein kinase	Get druggable targets OG5_129857	All targets in OG5_129857
Schistosoma mansoni	tyrosine kinase	Get druggable targets OG5_129857	All targets in OG5_129857
Echinococcus granulosus	insulin growth factor 1 receptor beta	Get druggable targets OG5_129857	All targets in OG5_129857
Schistosoma japonicum	Insulin-like peptide receptor precursor, putative	Get druggable targets OG5_129857	All targets in OG5_129857
Echinococcus multilocularis	insulin receptor	Get druggable targets OG5_129857	All targets in OG5_129857

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
Echinococcus multilocularis	insulin receptor	0.0164	0.2334	0.4188
Echinococcus granulosus	calcium activated potassium channel	0.0171	0.247	0.247
Schistosoma mansoni	serine/threonine protein kinase	0.0171	0.247	0.2789
Loa Loa (eye worm)	hypothetical protein	0.025	0.3882	0.4497
Brugia malayi	GSG2	0.0072	0.0686	0.0794
Echinococcus granulosus	twitchin	0.0038	0.0076	0.0076
Brugia malayi	Protein kinase domain containing protein	0.0514	0.8633	1
Loa Loa (eye worm)	CAMK/CAMKL/MELK protein kinase	0.0514	0.8633	1
Echinococcus granulosus	serine:threonine protein kinase haspin	0.0072	0.0686	0.0686
Brugia malayi	Protein kinase domain containing protein	0.0291	0.4622	0.5354
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.0078	0.0785	0.0785
Schistosoma mansoni	hypothetical protein	0.017	0.2447	0.2762
Loa Loa (eye worm)	hypothetical protein	0.0086	0.0938	0.1087
Trichomonas vaginalis	CAMK family protein kinase	0.0514	0.8633	1
Schistosoma mansoni	tyrosine kinase	0.0164	0.2334	0.2636
Onchocerca volvulus		0.0034	0	0.5
Schistosoma mansoni	tyrosine kinase	0.0071	0.0659	0.0744
Loa Loa (eye worm)	TK/EGFR protein kinase	0.0078	0.0785	0.0909
Echinococcus multilocularis	roundabout 2	0.0037	0.0053	0.0095
Brugia malayi	Furin-like cysteine rich region family protein	0.0078	0.0785	0.0909
Echinococcus multilocularis	maternal embryonic leucine zipper kinase	0.0344	0.5574	1
Echinococcus multilocularis	epidermal growth factor receptor	0.0078	0.0785	0.1408
Echinococcus multilocularis	serine:threonine protein kinase MARK2	0.0171	0.247	0.4431
Brugia malayi	Protein kinase domain containing protein	0.0164	0.2334	0.2704
Schistosoma mansoni	serine/threonine protein kinase	0.0171	0.247	0.2789
Echinococcus multilocularis	serine:threonine protein kinase haspin	0.0072	0.0686	0.123
Schistosoma mansoni	tyrosine kinase	0.0078	0.0785	0.0886
Echinococcus multilocularis	serine:threonine protein kinase MARK2	0.0171	0.247	0.4431
Brugia malayi	hypothetical protein	0.0072	0.0686	0.0794
Onchocerca volvulus		0.0034	0	0.5
Loa Loa (eye worm)	haspin protein kinase	0.0072	0.0686	0.0794
Echinococcus granulosus	insulin receptor	0.0164	0.2334	0.2334
Echinococcus granulosus	serine:threonine protein kinase haspin	0.0072	0.0686	0.0686
Loa Loa (eye worm)	TK/ALK protein kinase	0.0291	0.462	0.5352
Loa Loa (eye worm)	hypothetical protein	0.017	0.2447	0.2834
Schistosoma mansoni	hypothetical protein	0.0072	0.0686	0.0774
Schistosoma mansoni	serine/threonine protein kinase	0.0171	0.247	0.2789
Echinococcus multilocularis	epidermal growth factor receptor	0.0078	0.0785	0.1408
Schistosoma mansoni	tyrosine kinase	0.0071	0.0659	0.0744
Brugia malayi	Immunoglobulin I-set domain containing protein	0.004	0.0104	0.012
Echinococcus granulosus	roundabout 2	0.0037	0.0053	0.0053
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0053	0.0061
Schistosoma mansoni	serine/threonine protein kinase	0.0171	0.247	0.2789
Echinococcus granulosus	maternal embryonic leucine zipper kinase	0.0344	0.5574	0.5574
Echinococcus multilocularis	hypothetical protein	0.017	0.2447	0.4389
Schistosoma mansoni	hypothetical protein	0.017	0.2447	0.2762
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0164	0.2334	0.4188
Echinococcus granulosus	epidermal growth factor receptor	0.0078	0.0785	0.0785
Echinococcus granulosus	serine:threonine protein kinase haspin	0.0072	0.0686	0.0686
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0053	0.0061
Schistosoma mansoni	tyrosine kinase	0.0078	0.0785	0.0886
Echinococcus granulosus	epidermal growth factor receptor	0.0078	0.0785	0.0785
Schistosoma mansoni	serine/threonine kinase	0.0527	0.8857	1
Schistosoma mansoni	tyrosine kinase	0.0071	0.0659	0.0744
Echinococcus multilocularis	calcium activated potassium channel	0.0171	0.247	0.4431
Loa Loa (eye worm)	haspin protein kinase	0.0073	0.0709	0.0821
Echinococcus multilocularis	neuroglian	0.0037	0.0053	0.0095
Echinococcus multilocularis	serine:threonine protein kinase haspin	0.0072	0.0686	0.123
Brugia malayi	Kinase associated domain 1 family protein	0.017	0.2447	0.2834
Schistosoma mansoni	serine/threonine protein kinase	0.0171	0.247	0.2789
Echinococcus granulosus	neuroglian	0.0037	0.0053	0.0053
Loa Loa (eye worm)	haspin protein kinase	0.0072	0.0686	0.0794
Schistosoma mansoni	tyrosine kinase	0.0078	0.0785	0.0886
Loa Loa (eye worm)	TK/INSR protein kinase	0.0164	0.2334	0.2704
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.004	0.0104	0.012
Brugia malayi	Protein kinase domain containing protein	0.0093	0.1064	0.1233
Echinococcus granulosus	serine:threonine protein kinase MARK2	0.0171	0.247	0.247
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0164	0.2334	0.2334
Echinococcus granulosus	serine:threonine protein kinase MARK2	0.0171	0.247	0.247
Schistosoma mansoni	nephrin	0.0037	0.0053	0.006
Schistosoma mansoni	tyrosine kinase	0.0164	0.2334	0.2636

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 13.1 nM	Cytotoxicity against human KARPAS299 cells after 2 to 3 days by luciferase reporter gene assay	ChEMBL.	23742252
IC50 (binding)	= 40.6 nM	Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay	ChEMBL.	23742252
IC50 (binding)	= 541.5 nM	Inhibition of TEL-fused insulin receptor (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay	ChEMBL.	23742252
IC50 (ADMET)	= 2884 nM	Cytotoxicity against mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay	ChEMBL.	23742252

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Mus musculus	ChEMBL23	23742252
Homo sapiens	ChEMBL23	23742252

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: CHEMBL2403846

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 1782558