TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 428.549 | Formula: C25H24N4OS
H donors: 1 H acceptors: 3 LogP: 4.13 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CN(Cc1ccc(cc1)[C@H]1C[C@@H]1C(=O)Nc1nc2c(s1)cc(cc2)c1cccnc1)C
InChi: 1S/C25H24N4OS/c1-29(2)15-16-5-7-17(8-6-16)20-13-21(20)24(30)28-25-27-22-10-9-18(12-23(22)31-25)19-4-3-11-26-14-19/h3-12,14,20-21H,13,15H2,1-2H3,(H,27,28,30)/t20-,21+/m1/s1
InChiKey: PGABPPHMLFSKKA-RTWAWAEBSA-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	IL2-inducible T-cell kinase	Starlite/ChEMBL	References
Homo sapiens	LCK proto-oncogene, Src family tyrosine kinase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K07370 Bruton agammaglobulinemia tyrosine kinase, putative	Get druggable targets OG5_129320	All targets in OG5_129320
Echinococcus granulosus	tyrosine protein kinase Btk29A	Get druggable targets OG5_129320	All targets in OG5_129320
Schistosoma japonicum	Tyrosine-protein kinase BTK, putative	Get druggable targets OG5_129320	All targets in OG5_129320
Schistosoma mansoni	tyrosine kinase	Get druggable targets OG5_129320	All targets in OG5_129320
Echinococcus multilocularis	tyrosine protein kinase Btk29A	Get druggable targets OG5_129320	All targets in OG5_129320

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
Brugia malayi	Variant SH3 domain containing protein	0.0015	0.0144	0.3068
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0017	0.0202	0.021
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0362	0.9613	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0027	0.0468	1
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0017	0.0202	0.0202
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0013	0.0081	0.0084
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0081	0.1728
Schistosoma mansoni	thyroid hormone receptor	0.0027	0.0468	0.0468
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0027	0.0468	0.0468
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0013	0.0081	0.0084
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0013	0.0081	0.0084
Brugia malayi	Variant SH3 domain containing protein	0.0015	0.0144	0.3068
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0013	0.0081	0.1728
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0017	0.0202	0.021
Brugia malayi	conserved hypotetical protein	0.0013	0.0081	0.1728
Brugia malayi	tailless protein	0.0013	0.0081	0.1728
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0027	0.0468	1
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0081	0.1728
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0081	0.1728
Schistosoma mansoni	nuclear hormone receptor	0.0013	0.0081	0.0081
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0027	0.0468	1
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0027	0.0468	0.0468
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0144	0.3068
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0027	0.0468	0.0468
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0027	0.0468	1
Echinococcus granulosus	ecdysone induced protein 78C	0.0027	0.0468	0.0468
Schistosoma mansoni	tyrosine kinase	0.0017	0.0202	0.0202
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0027	0.0468	0.0468
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0027	0.0468	0.0468
Brugia malayi	hypothetical protein	0.0014	0.0122	0.2614
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0017	0.0202	0.0202
Brugia malayi	ecdysone receptor	0.0013	0.0081	0.1728
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0027	0.0468	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0014	0.0122	0.2614
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0013	0.0081	0.1728
Onchocerca volvulus		0.0027	0.0468	1
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0015	0.0144	0.3068
Schistosoma mansoni	RAR-like nuclear receptor	0.0027	0.0468	0.0468
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0017	0.0202	0.021
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0122	0.2614
Schistosoma mansoni	retinoic acid receptor RXR	0.0376	1	1
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0081	0.1728
Brugia malayi	hypothetical protein	0.0014	0.0122	0.2614
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0013	0.0081	0.1728
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0027	0.0468	1
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0177	0.4574	0.4758
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0122	0.2614
Loa Loa (eye worm)	SRC-1	0.0017	0.0202	0.4308
Echinococcus granulosus	nuclear receptor nhr 48	0.0013	0.0081	0.0081
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0013	0.0081	0.0081
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0017	0.0202	0.0202
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0013	0.0081	0.0081
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0081	0.1728
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0027	0.0468	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0027	0.0468	0.0487
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0081	0.1728
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0468	1
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0017	0.0202	0.0202
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0013	0.0081	0.1728
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0081	0.1728
Schistosoma mansoni	tyrosine kinase	0.017	0.4372	0.4372
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0081	0.1728
Echinococcus granulosus	growth factor receptor bound protein 2	0.0015	0.0144	0.0144
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0027	0.0468	1
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0017	0.0202	0.0202
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0027	0.0468	0.0468
Echinococcus granulosus	NCK adaptor protein	0.0015	0.0144	0.0144
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0122	0.2614
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0468	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0027	0.0468	1
Echinococcus multilocularis	growth factor receptor bound protein 2	0.0015	0.0144	0.0149
Schistosoma mansoni	tyrosine kinase	0.0017	0.0202	0.0202
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0468	1
Brugia malayi	nuclear receptor NHR-88	0.0013	0.0081	0.1728
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0122	0.2614
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0027	0.0468	1
Brugia malayi	Steroid receptor seven-up type 2	0.0027	0.0468	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0027	0.0468	0.0468
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0027	0.0468	0.0468
Echinococcus multilocularis	FTZ F1 alpha	0.0027	0.0468	0.0487
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0081	0.1728
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0013	0.0081	0.0084
Schistosoma mansoni	nuclear receptor nhr-48	0.0013	0.0081	0.0081
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0013	0.0081	0.0081
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0027	0.0468	0.0468
Brugia malayi	nuclear receptor NHR-67	0.0013	0.0081	0.1728
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0027	0.0468	1
Brugia malayi	Tyrosine-protein kinase abl-1	0.0017	0.0202	0.4308
Schistosoma mansoni	nck2/grb4	0.0015	0.0144	0.0144
Echinococcus granulosus	c src tyrosine kinase	0.0017	0.0202	0.0202
Schistosoma mansoni	adapter molecule crk	0.0015	0.0144	0.0144
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0017	0.0202	0.021
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0027	0.0468	1
Schistosoma mansoni	zinc finger protein	0.0013	0.0081	0.0081
Onchocerca volvulus	Protein ultraspiracle homolog	0.0027	0.0468	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0014	0.0122	0.2614
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0027	0.0468	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0027	0.0468	0.0468
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0027	0.0468	0.0487
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0014	0.0122	0.0122
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0017	0.0202	0.021
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0027	0.0468	1
Loa Loa (eye worm)	steroid hormone receptor	0.0027	0.0468	1
Loa Loa (eye worm)	sex muscle abnormal protein 5	0.0015	0.0144	0.3068
Brugia malayi	nuclear receptor NHR-88	0.0027	0.0468	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0027	0.0468	0.0487
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0017	0.0202	0.021
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0017	0.0202	0.0202
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0081	0.1728
Brugia malayi	photoreceptor-specific nuclear receptor	0.0027	0.0468	1
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0081	0.1728
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0081	0.1728
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0017	0.0202	0.0202
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0013	0.0081	0.1728
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0013	0.0081	0.1728
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0468	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0027	0.0468	0.0487
Echinococcus multilocularis	NCK adaptor protein	0.0015	0.0144	0.0149
Echinococcus multilocularis	ecdysone induced protein 78C	0.0027	0.0468	0.0487
Schistosoma mansoni	growth factor receptor-bound protein	0.0015	0.0144	0.0144
Brugia malayi	SRC-1	0.0017	0.0202	0.4308
Onchocerca volvulus		0.0013	0.0081	0.1728
Schistosoma mansoni	growth factor receptor-bound protein	0.0015	0.0144	0.0144
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0014	0.0122	0.2614
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0468	1
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0014	0.0122	0.0122
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0027	0.0468	0.0487
Schistosoma mansoni	nuclear hormone receptor	0.0013	0.0081	0.0081
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0013	0.0081	0.0081
Schistosoma mansoni	tyrosine kinase	0.0017	0.0202	0.0202
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0027	0.0468	0.0468
Loa Loa (eye worm)	DR-78	0.0013	0.0081	0.1728
Schistosoma mansoni	tyrosine kinase	0.0017	0.0202	0.0202
Brugia malayi	Nuclear hormone receptor E75	0.0013	0.0081	0.1728
Brugia malayi	Nuclear hormone receptor E75	0.0013	0.0081	0.1728
Brugia malayi	nuclear hormone receptor	0.0027	0.0468	1
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase abl1	0.0015	0.0144	0.0144
Onchocerca volvulus		0.0013	0.0081	0.1728
Schistosoma mansoni	nuclear hormone receptor	0.0027	0.0468	0.0468
Echinococcus multilocularis	nuclear receptor nhr 48	0.0013	0.0081	0.0084
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0017	0.0202	0.0202
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0027	0.0468	0.0468
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0014	0.0122	0.0127
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0027	0.0468	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0027	0.0468	1
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0017	0.0202	0.021
Schistosoma mansoni	nuclear receptor	0.0013	0.0081	0.0081
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0027	0.0468	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0014	0.0122	0.0122
Brugia malayi	Sex muscle abnormal protein 5	0.0015	0.0144	0.3068
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0017	0.0202	0.021
Echinococcus granulosus	FTZ F1 alpha	0.0027	0.0468	0.0468
Echinococcus granulosus	thyroid hormone receptor alpha	0.0013	0.0081	0.0081
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0017	0.0202	0.021
Brugia malayi	Nuclear hormone receptor-like 1	0.0027	0.0468	1
Echinococcus multilocularis	c src tyrosine kinase	0.0017	0.0202	0.021
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0081	0.1728
Brugia malayi	steroid hormone receptor	0.0027	0.0468	1
Schistosoma mansoni	coup transcription factor	0.0027	0.0468	0.0468
Brugia malayi	hypothetical protein	0.0013	0.0081	0.1728
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0468	1
Brugia malayi	nuclear hormone receptor	0.0013	0.0081	0.1728
Brugia malayi	nuclear receptor RXR	0.0014	0.0122	0.2614
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0017	0.0202	0.021
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0027	0.0468	0.0487
Brugia malayi	ecdysteroid receptor	0.0027	0.0468	1
Brugia malayi	hypothetical protein	0.0013	0.0081	0.1728
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0027	0.0468	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0027	0.0468	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0027	0.0468	0.0487
Brugia malayi	nuclear receptor RXR	0.0013	0.0081	0.1728
Brugia malayi	nuclear hormone receptor family member odr-7	0.0013	0.0081	0.1728
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0027	0.0468	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0017	0.0202	0.0202
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0177	0.4574	0.4574
Brugia malayi	orphan nuclear receptor NR2E1	0.0013	0.0081	0.1728
Schistosoma mansoni	nuclear receptor	0.0013	0.0081	0.0081
Schistosoma mansoni	thyroid hormone receptor	0.0027	0.0468	0.0468
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0013	0.0081	0.0081
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.001	0	0.5
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0013	0.0081	0.0081
Onchocerca volvulus	Bile acid receptor homolog	0.0027	0.0468	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0468	1
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0122	0.2614
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0027	0.0468	0.0468
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0468	1
Loa Loa (eye worm)	nuclear hormone receptor	0.0013	0.0081	0.1728
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0027	0.0468	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 10 uM	Inhibition of ITK in human Jurkat cells assessed as inhibition of PLC-gamma1 phosphorylation by immuno-detection assay	ChEMBL.	24138940
Ki (binding)	= 8.4 nM	Inhibition of full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis	ChEMBL.	24138940
Ki (binding)	= 0.44 uM	Inhibition of LCK (unknown origin)	ChEMBL.	24138940

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: CHEMBL3086534

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 1844869