TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 461.518 | Formula: C27H23N7O
H donors: 2 H acceptors: 5 LogP: 4.02 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: Cc1ncn(c1)c1cccc(c1)NC(=O)c1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C
InChi: 1S/C27H23N7O/c1-18-8-9-20(26(35)31-22-6-3-7-23(14-22)34-16-19(2)30-17-34)13-25(18)33-27-29-12-10-24(32-27)21-5-4-11-28-15-21/h3-17H,1-2H3,(H,31,35)(H,29,32,33)
InChiKey: DIMLYBUSJYNUFT-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	fms-related tyrosine kinase 3	Starlite/ChEMBL	References
Homo sapiens	platelet-derived growth factor receptor, beta polypeptide	Starlite/ChEMBL	References
Homo sapiens	discoidin domain receptor tyrosine kinase 2	Starlite/ChEMBL	References
Homo sapiens	v-kit Hardy-Zuckerman 4 feline sarcoma viral oncogene homolog	Starlite/ChEMBL	References
Homo sapiens	platelet-derived growth factor receptor, alpha polypeptide	Starlite/ChEMBL	References
Homo sapiens	ABL proto-oncogene 1, non-receptor tyrosine kinase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	expressed protein	Get druggable targets OG5_131234	All targets in OG5_131234
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131234	All targets in OG5_131234
Schistosoma mansoni	tyrosine kinase	Get druggable targets OG5_131234	All targets in OG5_131234
Echinococcus granulosus	discoidin domain receptor	Get druggable targets OG5_130314	All targets in OG5_130314
Schistosoma japonicum	Proto-oncogene tyrosine-protein kinase ABL1, putative	Get druggable targets OG5_131234	All targets in OG5_131234
Echinococcus multilocularis	tyrosine protein kinase Abl	Get druggable targets OG5_131234	All targets in OG5_131234
Echinococcus granulosus	macrophage colony stimulating factor 1 receptor	Get druggable targets OG5_132967	All targets in OG5_132967
Loa Loa (eye worm)	TK/DDR protein kinase	Get druggable targets OG5_130314	All targets in OG5_130314
Brugia malayi	Tyrosine-protein kinase abl-1	Get druggable targets OG5_131234	All targets in OG5_131234
Brugia malayi	Protein kinase domain containing protein	Get druggable targets OG5_130314	All targets in OG5_130314
Loa Loa (eye worm)	TK/ABL protein kinase	Get druggable targets OG5_131234	All targets in OG5_131234
Echinococcus granulosus	tyrosine protein kinase ABL1	Get druggable targets OG5_131234	All targets in OG5_131234
Echinococcus multilocularis	tyrosine protein kinase ABL1	Get druggable targets OG5_131234	All targets in OG5_131234
Schistosoma japonicum	Tyrosine-protein kinase transforming protein Abl, putative	Get druggable targets OG5_131234	All targets in OG5_131234
Schistosoma japonicum	Tyrosine-protein kinase transforming protein Abl, putative	Get druggable targets OG5_131234	All targets in OG5_131234
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_130314	All targets in OG5_130314
Schistosoma japonicum	expressed protein	Get druggable targets OG5_131234	All targets in OG5_131234
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_130314	All targets in OG5_130314
Onchocerca volvulus		Get druggable targets OG5_130314	All targets in OG5_130314

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	vesicular amine transporter	0.0049	0.0118	0.0118
Loa Loa (eye worm)	STE/STE7/MEK7 protein kinase	0.2784	1	1
Echinococcus multilocularis	neuroglian	0.0056	0.0146	0.0146
Echinococcus multilocularis	tyrosine protein kinase transmembrane receptor	0.0016	0.0002	0.0002
Loa Loa (eye worm)	TK/ROR protein kinase	0.0016	0.0002	0.0002
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0131	0.0131
Schistosoma mansoni	protein kinase	0.002	0.0014	0.0014
Echinococcus multilocularis	dual specificity testis specific protein kinase	0.002	0.0014	0.0014
Trypanosoma brucei	STE/STE11 serine/threonine-protein kinase, putative	0.002	0.0014	0.5
Schistosoma mansoni	titin	0.0019	0.0009	0.0009
Echinococcus multilocularis	roundabout 2	0.006	0.0159	0.0159
Echinococcus granulosus	tyrosine protein kinase transmembrane receptor	0.0016	0.0002	0.0002
Echinococcus granulosus	neuroglian	0.0056	0.0146	0.0146
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0318	0.0318
Echinococcus granulosus	dual specificity mitogen activated protein	0.2784	1	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0118	0.0118
Loa Loa (eye worm)	CAMK protein kinase	0.0019	0.0009	0.0009
Echinococcus multilocularis	dual specificity mitogen activated protein	0.2784	1	1
Echinococcus granulosus	Immunoglobulin	0.0049	0.0118	0.0118
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0262	0.0887	0.0887
Loa Loa (eye worm)	STE/STE7/MEK7 protein kinase	0.2784	1	1
Schistosoma mansoni	tyrosine kinase	0.002	0.0015	0.0015
Echinococcus granulosus	dual specificity testis-specific protein kinase	0.002	0.0014	0.0014
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0262	0.0887	0.0887
Onchocerca volvulus	Kinase homolog	0.019	0.0627	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0118	0.0118
Echinococcus multilocularis	dual specificity mitogen activated protein	0.019	0.0627	0.0627
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0061	0.0163	0.0163
Brugia malayi	Tyrosine-protein kinase abl-1	0.0154	0.0498	0.0498
Echinococcus granulosus	defective proboscis extension response	0.0049	0.0118	0.0118
Loa Loa (eye worm)	TK/ABL protein kinase	0.0262	0.0887	0.0887
Loa Loa (eye worm)	TK/DDR protein kinase	0.0102	0.0309	0.0309
Schistosoma mansoni	defective proboscis extension response (dpr)-related	0.0049	0.0118	0.0118
Schistosoma mansoni	serine/threonine protein kinase	0.0019	0.0009	0.0009
Loa Loa (eye worm)	hypothetical protein	0.006	0.0159	0.0159
Echinococcus multilocularis	basement membrane specific heparan sulfate	0.0049	0.0118	0.0118
Schistosoma mansoni	protein kinase	0.002	0.0014	0.0014
Echinococcus multilocularis	Immunoglobulin	0.0049	0.0118	0.0118
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0111	0.0344	0.0344
Entamoeba histolytica	protein kinase domain containing protein	0.002	0.0014	0.5
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0016	0.0002	0.0002
Echinococcus multilocularis	Immunoglobulin	0.0049	0.0118	0.0118
Echinococcus multilocularis	twitchin	0.0019	0.0009	0.0009
Schistosoma mansoni	Neurotrimin precursor (hNT)	0.0049	0.0118	0.0118
Schistosoma mansoni	tyrosine kinase	0.0258	0.0874	0.0874
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0061	0.0163	0.0163
Onchocerca volvulus		0.0019	0.0009	0.0123
Onchocerca volvulus		0.0115	0.0357	0.5679
Toxoplasma gondii	calcium dependent protein kinase CDPK8	0.002	0.0014	0.5
Schistosoma mansoni	kinase	0.019	0.0627	0.0627
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0049	0.0118	0.0118
Loa Loa (eye worm)	hypothetical protein	0.0106	0.0325	0.0325
Leishmania major	protein kinase, putative	0.002	0.0014	0.5
Brugia malayi	Protein kinase domain containing protein	0.0115	0.0357	0.0357
Brugia malayi	hypothetical protein	0.0049	0.0118	0.0118
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0022	0.0023	0.0023
Schistosoma mansoni	protein kinase	0.2784	1	1
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0052	0.0131	0.0131
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.002	0.0014	0.5
Echinococcus granulosus	titin	0.0019	0.0009	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0118	0.0118
Schistosoma mansoni	cell adhesion molecule	0.0052	0.0131	0.0131
Brugia malayi	Tyrosine-protein kinase abl-1	0.0111	0.0344	0.0344
Echinococcus granulosus	titin	0.0019	0.0009	0.0009
Echinococcus granulosus	twitchin	0.0067	0.0185	0.0185
Echinococcus granulosus	discoidin domain receptor	0.0106	0.0325	0.0325
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0118	0.0118
Echinococcus granulosus	macrophage colony stimulating factor 1 receptor	0.0676	0.2383	0.2383
Schistosoma mansoni	serine/threonine protein kinase	0.0019	0.0009	0.0009
Brugia malayi	Serine/threonine-protein kinase F42G10.2	0.019	0.0627	0.0627
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.002	0.0014	0.5
Echinococcus granulosus	activin receptor type	0.002	0.0014	0.0014
Schistosoma mansoni	protein kinase	0.002	0.0014	0.0014
Brugia malayi	Fibronectin type III domain containing protein	0.0049	0.0118	0.0118
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0027	0.004	0.004
Trypanosoma brucei	protein kinase, putative	0.002	0.0014	0.5
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0019	0.0009	0.0009
Echinococcus granulosus	roundabout 2	0.006	0.0159	0.0159
Loa Loa (eye worm)	hypothetical protein	0.0102	0.0309	0.0309
Echinococcus granulosus	dual specificity mitogen activated protein	0.019	0.0627	0.0627
Brugia malayi	protein unc-22	0.0019	0.0009	0.0009
Loa Loa (eye worm)	STE/STE7/MEK4 protein kinase	0.019	0.0627	0.0627
Loa Loa (eye worm)	TK protein kinase	0.0016	0.0002	0.0002
Echinococcus multilocularis	activin receptor type	0.002	0.0014	0.0014
Schistosoma mansoni	nephrin	0.0056	0.0146	0.0146
Loa Loa (eye worm)	hypothetical protein	0.006	0.0159	0.0159
Echinococcus multilocularis	titin	0.0019	0.0009	0.0009
Plasmodium falciparum	protein kinase, putative	0.002	0.0014	0.5
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0118	0.0118
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0019	0.0009	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0118	0.0118

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	< 10 nM	Inhibition of human c-Kit V650G mutant using poly[Glu:Tyr] (4:1) peptide substrate	ChEMBL.	23273517
IC50 (binding)	= 32.5 nM	Inhibition of human c-Kit using poly[Glu:Tyr] (4:1) peptide substrate	ChEMBL.	23273517
IC50 (binding)	= 83.87 nM	Inhibition of human PDGFRalpha using poly[Glu:Tyr] (4:1) peptide substrate	ChEMBL.	23273517
IC50 (binding)	> 200 nM	Inhibition of human c-Kit D816H mutant using poly[Glu:Tyr] (4:1) peptide substrate	ChEMBL.	23273517
IC50 (binding)	= 653.3 nM	Inhibition of human DDR2 using KKSRGDYMTMQIG peptide substrate	ChEMBL.	23273517
IC50 (binding)	= 973.9 nM	Inhibition of human FLT3 using EAIYAAPFAKKK peptide substrate	ChEMBL.	23273517
IC50 (binding)	= 2953 nM	Inhibition of human ABL1 using EAIYAAPFAKKK peptide substrate	ChEMBL.	23273517
IC50 (binding)	= 35400 nM	Inhibition of human PDGFRbeta using poly[Glu:Tyr] (4:1) peptide substrate	ChEMBL.	23273517
IC50 (binding)	= 44620 nM	Inhibition of human LCK using poly[Glu:Tyr] (4:1) peptide substrate	ChEMBL.	23273517
IC50 (binding)	= 45420 nM	Inhibition of human LYN using poly[Glu:Tyr] (4:1) peptide substrate	ChEMBL.	23273517
IC50 (binding)	> 1 uM	Inhibition of human c-Kit V654A mutant using poly[Glu:Tyr] (4:1) peptide substrate	ChEMBL.	23273517
IC50 (binding)	> 1 uM	Inhibition of human c-Kit T670I mutant using poly[Glu:Tyr] (4:1) peptide substrate	ChEMBL.	23273517
IC50 (binding)	> 1 uM	Inhibition of human c-Kit D816V mutant using poly[Glu:Tyr] (4:1) peptide substrate	ChEMBL.	23273517
Kd (binding)	= 4.4 nM	Binding affinity to human c-Kit	ChEMBL.	23273517
Kd (binding)	= 7.2 nM	Binding affinity to human PDGFRbeata	ChEMBL.	23273517
Kd (binding)	= 14 nM	Binding affinity to human PDGFRalpha	ChEMBL.	23273517
Kd (binding)	= 29 nM	Binding affinity to human ABL1	ChEMBL.	23273517
Kd (binding)	= 320 nM	Binding affinity to human DDR2	ChEMBL.	23273517
Kd (binding)	= 1400 nM	Binding affinity to human FLT3	ChEMBL.	23273517

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: CHEMBL2311808

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 1741610