TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 487.929 | Formula: C24H24ClF2N5O2
H donors: 2 H acceptors: 3 LogP: 4.74 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc2ncnc(c2cc1NC(=O)/C(=C\CN1CCCCC1)/F)Nc1ccc(c(c1)Cl)F
InChi: 1S/C24H24ClF2N5O2/c1-34-22-13-20-16(23(29-14-28-20)30-15-5-6-18(26)17(25)11-15)12-21(22)31-24(33)19(27)7-10-32-8-3-2-4-9-32/h5-7,11-14H,2-4,8-10H2,1H3,(H,31,33)(H,28,29,30)/b19-7+
InChiKey: ZDRUKZASWZMRRR-FBCYGCLPSA-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	epidermal growth factor receptor	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	Epidermal growth factor receptor precursor, putative	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma japonicum	Receptor tyrosine-protein kinase erbB-4 precursor, putative	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma japonicum	ko:K05085 receptor tyrosine-protein kinase erbB-4, putative	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma mansoni	tyrosine kinase	Get druggable targets OG5_128597	All targets in OG5_128597
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma japonicum	expressed protein	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma japonicum	Epidermal growth factor receptor precursor, putative	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma mansoni	tyrosine kinase	Get druggable targets OG5_128597	All targets in OG5_128597
Brugia malayi	Furin-like cysteine rich region family protein	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma mansoni	tyrosine kinase	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma japonicum	Tyrosine-protein kinase transforming protein erbB, putative	Get druggable targets OG5_128597	All targets in OG5_128597
Echinococcus multilocularis	epidermal growth factor receptor	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma japonicum	hypothetical protein	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma mansoni	tyrosine kinase	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma japonicum	Epidermal growth factor receptor precursor, putative	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma japonicum	Receptor tyrosine-protein kinase erbB-2 precursor, putative	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma japonicum	Epidermal growth factor receptor precursor, putative	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma japonicum	IPR006212,Furin-like repeat;IPR009030,Growth factor, receptor,domain-containing	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma japonicum	Epidermal growth factor receptor precursor, putative	Get druggable targets OG5_128597	All targets in OG5_128597
Loa Loa (eye worm)	TK/EGFR protein kinase	Get druggable targets OG5_128597	All targets in OG5_128597
Echinococcus granulosus	epidermal growth factor receptor	Get druggable targets OG5_128597	All targets in OG5_128597
Echinococcus multilocularis		Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma mansoni	tyrosine kinase	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma japonicum	IPR000494,EGF receptor, L domain,domain-containing	Get druggable targets OG5_128597	All targets in OG5_128597
Echinococcus multilocularis	epidermal growth factor receptor	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma mansoni	tyrosine kinase	Get druggable targets OG5_128597	All targets in OG5_128597
Echinococcus granulosus	epidermal growth factor receptor	Get druggable targets OG5_128597	All targets in OG5_128597

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
Loa Loa (eye worm)	hypothetical protein	0.014	0.092	0.1474
Entamoeba histolytica	Activator 1 140 kDa subunit, putative	0.014	0.092	1
Trichomonas vaginalis	chromosome transmission fidelity factor, putative	0.014	0.092	1
Trichomonas vaginalis	conserved hypothetical protein	0.014	0.092	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0279	0.3029
Treponema pallidum	DNA ligase (lig)	0.014	0.092	0.5
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0093	0.0458	0.0585
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0279	0.3029
Trypanosoma cruzi	BRCA1 C Terminus (BRCT) domain containing protein, putative	0.014	0.092	0.2192
Schistosoma mansoni	tyrosine kinase	0.0427	0.3723	0.5999
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0279	0.3029
Trichomonas vaginalis	rotamase, putative	0.0077	0.03	0.3258
Trichomonas vaginalis	CAMK family protein kinase	0.0093	0.0458	0.4979
Loa Loa (eye worm)	phosphatidylinositol 3	0.0074	0.0279	0.0437
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0074	0.0279	0.2966
Brugia malayi	ATP dependent DNA ligase C terminal region family protein	0.014	0.092	0.1186
Echinococcus multilocularis	epidermal growth factor receptor	0.043	0.3753	0.3574
Loa Loa (eye worm)	TK/INSR protein kinase	0.0214	0.1643	0.2642
Schistosoma mansoni	serine/threonine protein kinase	0.0093	0.0458	0.0721
Chlamydia trachomatis	DNA ligase	0.014	0.092	0.5
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.043	0.3753	0.3574
Loa Loa (eye worm)	hypothetical protein	0.014	0.092	0.1474
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0279	0.3029
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0279	0.3029
Loa Loa (eye worm)	phosphatidylinositol 3	0.0074	0.0279	0.0437
Schistosoma mansoni	tyrosine kinase	0.0427	0.3723	0.5999
Schistosoma mansoni	tyrosine kinase	0.043	0.3753	0.6047
Schistosoma mansoni	topbp1	0.014	0.092	0.1468
Trichomonas vaginalis	conserved hypothetical protein	0.0077	0.03	0.3258
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0214	0.1643	0.1404
Trichomonas vaginalis	CAMK family protein kinase	0.0093	0.0458	0.4979
Trichomonas vaginalis	replication factor C large subunit, putative	0.014	0.092	1
Trichomonas vaginalis	conserved hypothetical protein	0.014	0.092	1
Trichomonas vaginalis	CAMK family protein kinase	0.0093	0.0458	0.4979
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0279	0.3029
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0074	0.0279	0.2966
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0279	0.3029
Trichomonas vaginalis	conserved hypothetical protein	0.014	0.092	1
Trypanosoma cruzi	polo-like protein kinase, putative	0.0093	0.0458	0.0613
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0047	0.0008	0.009
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0279	0.3029
Leishmania major	peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative	0.0075	0.0282	0.0011
Plasmodium falciparum	replication factor C subunit 1, putative	0.014	0.092	0.5
Giardia lamblia	Kinase, PLK	0.0093	0.0458	0.2798
Echinococcus multilocularis	replication factor c subunit 1	0.014	0.092	0.066
Trichomonas vaginalis	CAMK family protein kinase	0.0093	0.0458	0.4979
Echinococcus granulosus	epidermal growth factor receptor	0.043	0.3753	0.3574
Trichomonas vaginalis	conserved hypothetical protein	0.014	0.092	1
Trichomonas vaginalis	chromosome transmission fidelity factor, putative	0.014	0.092	1
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0214	0.1643	0.1404
Trichomonas vaginalis	rotamase, putative	0.0075	0.0282	0.3066
Trypanosoma cruzi	hypothetical protein, conserved	0.014	0.092	0.2192
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0074	0.0279	0.2966
Loa Loa (eye worm)	hypothetical protein	0.014	0.092	0.1474
Brugia malayi	Pax transcription activation domain interacting protein	0.014	0.092	0.1186
Loa Loa (eye worm)	cytochrome P450 family protein	0.0067	0.021	0.0327
Brugia malayi	Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1	0.0077	0.03	0.0149
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0279	0.3029
Echinococcus granulosus	epidermal growth factor receptor	0.068	0.6198	0.6089
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase	0.0075	0.0282	0.0012
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0279	0.3029
Toxoplasma gondii	ATPase, AAA family protein	0.014	0.092	1
Schistosoma mansoni	tyrosine kinase	0.0427	0.3723	0.5999
Giardia lamblia	Replication factor C, subunit 1	0.014	0.092	1
Mycobacterium leprae	PROBABLE DNA LIGASE [NAD DEPENDENT] LIGA (POLYDEOXYRIBONUCLEOTIDE SYNTHASE [NAD+])	0.014	0.092	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0047	0.0008	0.009
Echinococcus multilocularis	expressed protein	0.0077	0.03	0.0022
Trypanosoma brucei	peptidyl-prolyl cis-trans isomerase/rotamase, putative	0.0075	0.0282	0.3004
Schistosoma mansoni	chromosome transmission fidelity factor	0.014	0.092	0.1468
Brugia malayi	DKFZp564C0469 protein	0.014	0.092	0.1186
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0074	0.0279	0.0114
Brugia malayi	topoisomerase	0.014	0.092	0.1186
Mycobacterium ulcerans	NAD-dependent DNA ligase LigA	0.014	0.092	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0279	0.3029
Schistosoma mansoni	tyrosine kinase	0.043	0.3753	0.6047
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0093	0.0458	0.0185
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0279	0.3029
Brugia malayi	Furin-like cysteine rich region family protein	0.068	0.6198	1
Echinococcus multilocularis	nibrin	0.014	0.092	0.066
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0279	0.3029
Echinococcus multilocularis	epidermal growth factor receptor	0.068	0.6198	0.6089
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0279	0.3029
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0279	0.3029
Echinococcus multilocularis		0.0307	0.2549	0.2336
Echinococcus multilocularis	insulin receptor	0.0214	0.1643	0.1404
Wolbachia endosymbiont of Brugia malayi	NAD-dependent DNA ligase, Lig	0.014	0.092	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0279	0.3029
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0074	0.0279	0.2966
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0279	0.3029
Toxoplasma gondii	poly(ADP-ribose) polymerase catalytic domain-containing protein	0.014	0.092	1
Trichomonas vaginalis	CAMK family protein kinase	0.0093	0.0458	0.4979
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0279	0.3029
Loa Loa (eye worm)	TK/EGFR protein kinase	0.068	0.6198	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0279	0.3029
Trichomonas vaginalis	conserved hypothetical protein	0.014	0.092	1
Entamoeba histolytica	peptidyl-prolyl cis-trans isomerase, putative	0.0075	0.0282	0.0053
Echinococcus granulosus	replication factor c subunit 1	0.014	0.092	0.066
Trichomonas vaginalis	CAMK family protein kinase	0.0093	0.0458	0.4979
Brugia malayi	hypothetical protein	0.014	0.092	0.1186
Trichomonas vaginalis	RNA polymerase II ctd phosphatase, putative	0.014	0.092	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0279	0.3029
Trypanosoma brucei	polo-like protein kinase	0.0093	0.0458	0.4934
Schistosoma mansoni	tyrosine kinase	0.0214	0.1643	0.2637
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0093	0.0458	0.2798
Echinococcus granulosus	insulin receptor	0.0214	0.1643	0.1404
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0279	0.3029
Trypanosoma cruzi	polo-like protein kinase, putative	0.0093	0.0458	0.0613
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0074	0.0279	0.0431
Trichomonas vaginalis	RNA polymerase II ctd phosphatase, putative	0.014	0.092	1
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase	0.0075	0.0282	0.0012
Brugia malayi	serine/threonine-protein kinase plk-2	0.0093	0.0458	0.0414
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0074	0.0279	0.2966
Schistosoma mansoni	topbp1	0.014	0.092	0.1468
Leishmania major	hypothetical protein, conserved	0.0388	0.3346	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0279	0.3029
Echinococcus granulosus	nibrin	0.014	0.092	0.066
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0279	0.3029
Toxoplasma gondii	peptidylprolyl isomerase	0.0075	0.0282	0.3004
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0074	0.0279	0.2966
Schistosoma mansoni	DNA ligase IV	0.014	0.092	0.1468
Loa Loa (eye worm)	Pin1-type peptidyl-prolyl cis-trans isomerase	0.0077	0.03	0.0471
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0279	0.3029
Entamoeba histolytica	hypothetical protein	0.014	0.092	1
Schistosoma mansoni	rotamase	0.0077	0.03	0.0465
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0074	0.0279	0.0431
Brugia malayi	Protein kinase domain containing protein	0.0214	0.1643	0.2393
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0279	0.3029
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0074	0.0279	0.0114
Brugia malayi	hypothetical protein	0.014	0.092	0.1186
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.1068	1	1
Onchocerca volvulus		0.014	0.092	1
Trypanosoma brucei	BRCA1 C Terminus (BRCT) domain containing protein, putative	0.014	0.092	1
Trypanosoma cruzi	FHA domain containing protein, putative	0.014	0.092	0.2192
Trypanosoma cruzi	hypothetical protein, conserved	0.014	0.092	0.2192
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0279	0.3029
Trypanosoma cruzi	hypothetical protein, conserved	0.0374	0.3205	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0279	0.3029
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0093	0.0458	0.0727
Trichomonas vaginalis	CAMK family protein kinase	0.0093	0.0458	0.4979
Schistosoma mansoni	tyrosine kinase	0.0214	0.1643	0.2637
Schistosoma mansoni	tyrosine kinase	0.068	0.6198	1
Plasmodium vivax	replication factor C subunit 1, putative	0.014	0.092	0.5
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0093	0.0458	0.0185
Loa Loa (eye worm)	hypothetical protein	0.014	0.092	0.1474
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0279	0.3029
Loa Loa (eye worm)	hypothetical protein	0.014	0.092	0.1474
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0279	0.3029
Loa Loa (eye worm)	hypothetical protein	0.014	0.092	0.1474
Echinococcus granulosus	expressed protein	0.0077	0.03	0.0022

Activities

Activity type	Activity value	Assay description	Source	Reference
F (ADMET)	= 16.5 %	Oral bioavailability in BALB/c mouse at 5 mg/kg after 24 hrs by LC/MS/MS method	ChEMBL.	25409491
IC50 (binding)	= 0.67 nM	Inhibition of wild type EGFR (unknown origin) incubated for 5 mins by HTRF assay	ChEMBL.	25409491
IC50 (functional)	= 1.01 uM	Antiproliferative activity against human NCI-H1975 cells after 48 hrs by Celltiter-Glo assay	ChEMBL.	25409491

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	25409491

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: CHEMBL3357636

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 943207