TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 475.927 | Formula: C25H22ClN5O3
H donors: 2 H acceptors: 5 LogP: 4.5 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(ccc1Nc1ncc2c(n1)c1c(CC2C)nn(c1c1ccccc1Cl)C)C(=O)O
InChi: 1S/C25H22ClN5O3/c1-13-10-19-21(23(31(2)30-19)15-6-4-5-7-17(15)26)22-16(13)12-27-25(29-22)28-18-9-8-14(24(32)33)11-20(18)34-3/h4-9,11-13H,10H2,1-3H3,(H,32,33)(H,27,28,29)
InChiKey: WXJKCAGXMRUWSN-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-like growth factor 1 receptor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	Protein kinase domain containing protein	Get druggable targets OG5_129857	All targets in OG5_129857
Schistosoma mansoni	tyrosine kinase	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
Schistosoma japonicum	IPR008957,Fibronectin, type III-like fold,domain-containing	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
Echinococcus granulosus	insulin growth factor 1 receptor beta	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
Echinococcus granulosus	insulin receptor	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 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_129857	All targets in OG5_129857
Loa Loa (eye worm)	TK/INSR protein kinase	Get druggable targets OG5_129857	All targets in OG5_129857
Echinococcus multilocularis	insulin receptor	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
Schistosoma japonicum	ko:K04527 insulin receptor, putative	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

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
Schistosoma mansoni	hypothetical protein	0.0364	0.3802	0.6121
Echinococcus multilocularis	MAP kinase activated protein kinase 2	0.058	0.6211	0.6211
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.016	0.1525	0.2455
Loa Loa (eye worm)	glutamate receptor	0.0085	0.0682	0.1098
Brugia malayi	hypothetical protein	0.0041	0.0197	0.0317
Brugia malayi	Protein kinase domain containing protein	0.009	0.0736	0.1185
Brugia malayi	Furin-like cysteine rich region family protein	0.0074	0.0563	0.0906
Brugia malayi	hypothetical protein	0.0041	0.0193	0.0311
Brugia malayi	hypothetical protein	0.0041	0.0191	0.0307
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0181	0.1751	0.1751
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0181	0.1751	0.2819
Loa Loa (eye worm)	TK/INSR protein kinase	0.016	0.1525	0.2455
Entamoeba histolytica	hypothetical protein	0.0041	0.0191	0.5
Schistosoma mansoni	tyrosine kinase	0.0071	0.0524	0.0844
Schistosoma mansoni	aryl hydrocarbon receptor nuclear translocator homolog (darnt)	0.0041	0.0197	0.0317
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0245	0.2471	0.3978
Brugia malayi	Helix-loop-helix DNA-binding domain containing protein	0.0041	0.0197	0.0317
Echinococcus multilocularis	geminin	0.0364	0.3802	0.3802
Loa Loa (eye worm)	hypothetical protein	0.0059	0.039	0.0628
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0193	0.0311
Loa Loa (eye worm)	metabotropic GABA-B receptor subtype 2	0.0055	0.0352	0.0567
Loa Loa (eye worm)	helix-loop-helix DNA-binding domain-containing protein	0.0041	0.0197	0.0317
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.0195	0.1915	0.3083
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0057	0.0366	0.059
Loa Loa (eye worm)	glutamate receptor	0.0216	0.2141	0.3447
Loa Loa (eye worm)	receptor family ligand binding region containing protein	0.0055	0.0352	0.0567
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0193	0.0311
Onchocerca volvulus	Poor gastrulation protein homolog	0.0035	0.0126	0.3224
Schistosoma mansoni	metabotropic glutamate receptor	0.0181	0.1751	0.2819
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0057	0.0366	0.059
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.0074	0.0563	0.0906
Onchocerca volvulus		0.0059	0.039	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0041	0.0191	0.0307
Schistosoma mansoni	tyrosine kinase	0.0071	0.0524	0.0844
Schistosoma mansoni	tyrosine kinase	0.0074	0.0563	0.0906
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0216	0.2141	0.3447
Echinococcus granulosus	aryl hydrocarbon receptor	0.0059	0.0393	0.0633
Schistosoma mansoni	hypothetical protein	0.0035	0.0126	0.0202
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0167	0.0268
Schistosoma mansoni	hypothetical protein	0.0039	0.0167	0.0268
Echinococcus granulosus	metabotropic glutamate receptor 5	0.0265	0.2697	0.4342
Schistosoma mansoni	hypothetical protein	0.0364	0.3802	0.6121
Loa Loa (eye worm)	aryl Hydrocarbon receptor Associated protein family member	0.0059	0.0393	0.0633
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0366	0.059
Entamoeba histolytica	hypothetical protein	0.0041	0.0191	0.5
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.0265	0.2697	0.2697
Loa Loa (eye worm)	camk/mapkapk/mapkapk protein kinase	0.058	0.6211	1
Brugia malayi	metabotropic glutamate receptor type 2	0.0105	0.0908	0.1462
Brugia malayi	aryl hydrocarbon receptor nuclear translocator protein, putative	0.0041	0.0197	0.0317
Echinococcus multilocularis	insulin receptor	0.016	0.1525	0.1525
Echinococcus granulosus	epidermal growth factor receptor	0.0074	0.0563	0.0906
Schistosoma mansoni	tyrosine kinase	0.016	0.1525	0.2455
Brugia malayi	map kinase activated protein kinase protein 2	0.058	0.6211	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0193	0.0311
Schistosoma mansoni	metabotropic glutamate receptor	0.0105	0.0908	0.1462
Echinococcus multilocularis	epidermal growth factor receptor	0.0074	0.0563	0.0563
Echinococcus granulosus	insulin receptor	0.016	0.1525	0.2455
Brugia malayi	aryl hydrocarbon receptor AHR-1	0.0041	0.0193	0.0311
Brugia malayi	metabotropic GABA-B receptor subtype 2	0.0035	0.0126	0.0202
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0057	0.0366	0.059
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0193	0.0311
Echinococcus multilocularis	epidermal growth factor receptor	0.0074	0.0563	0.0563
Brugia malayi	latrophilin 2 splice variant baaae	0.0039	0.0167	0.0268
Brugia malayi	Protein kinase domain containing protein	0.016	0.1525	0.2455
Echinococcus multilocularis	aryl hydrocarbon receptor	0.0059	0.0393	0.0393
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0126	0.0202
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.016	0.1525	0.1525
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0041	0.0191	0.0191
Schistosoma mansoni	tyrosine kinase	0.0074	0.0563	0.0906
Echinococcus granulosus	GPCR family 3 C terminal	0.0035	0.0126	0.0202
Schistosoma mansoni	tyrosine kinase	0.016	0.1525	0.2455
Echinococcus granulosus	geminin	0.0364	0.3802	0.6121
Loa Loa (eye worm)	TK/EGFR protein kinase	0.0074	0.0563	0.0906
Echinococcus granulosus	MAP kinase activated protein kinase 2	0.058	0.6211	1
Onchocerca volvulus	Metabotropic glutamate receptor homolog	0.0035	0.0126	0.3224
Brugia malayi	Receptor family ligand binding region containing protein	0.0055	0.0352	0.0567
Onchocerca volvulus	Protein cycle homolog	0.0041	0.0197	0.5042
Entamoeba histolytica	hypothetical protein	0.0041	0.0191	0.5
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0352	0.0567
Schistosoma mansoni	transcription factor LCR-F1	0.0041	0.0191	0.0307
Brugia malayi	hypothetical protein	0.0059	0.039	0.0628
Entamoeba histolytica	hypothetical protein	0.0041	0.0191	0.5
Echinococcus multilocularis	GPCR, family 3, C terminal	0.0035	0.0126	0.0126
Schistosoma mansoni	tyrosine kinase	0.0071	0.0524	0.0844
Schistosoma mansoni	tyrosine kinase	0.0074	0.0563	0.0906
Loa Loa (eye worm)	hypothetical protein	0.0265	0.2697	0.4342
Schistosoma mansoni	serine/threonine protein kinase	0.058	0.6211	1
Schistosoma mansoni	hypothetical protein	0.0041	0.0191	0.0307
Echinococcus granulosus	epidermal growth factor receptor	0.0074	0.0563	0.0906
Loa Loa (eye worm)	hypothetical protein	0.0086	0.0698	0.1123

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 29 nM	BindingDB_Patents: DELFIA assay. The kinase activity is measured by DELFIA assay (dissociation-enhanced lanthanide fluorescence immunoassay, Perkin Elmer). The cytoplasmic kinase domain of human IGF-1R (amino acids 964-1370) is expressed as a fusion protein with a glutathione-S-transferase tag (IGF-1R-GST) in High Five Cells (Invitrogen). Enzyme activity is measured in the presence of substances and a control substance. Poly-glutamate-tyrosine peptide (pEY, Sigma Aldrich) and biotinylated pEY (bio-pEY) are used as reaction substrates. 10 uL of substance in 25% DMSO are mixed with 30 uL of IGF-1R-GST solution (67 mM HEPES pH 7.4, 15 ug/mL pEY, 1.7 ug/mL bio-pEY, 13.3 mM MgCl2, 3.3 mM dithiothreitol, 0.0033% Brij 35, 2 ng IGF-1R-GST) in 96-well plates. The reactions are started with 10 uL of a 750 uM ATP solution. After 40 min at RT the reactions are stopped with 50 uL of stop solution (250 mM EDTA, 20 mM HEPES pH 7.4).	ChEMBL.	No reference

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: CHEMBL3660891

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1992138