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-GXHLCREISA-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	erb-b2 receptor tyrosine kinase 3	Starlite/ChEMBL	References
Homo sapiens	erb-b2 receptor tyrosine kinase 2	Starlite/ChEMBL	References
Homo sapiens	cytochrome P450, family 3, subfamily A, polypeptide 4	Starlite/ChEMBL	References
Homo sapiens	epidermal growth factor receptor	Starlite/ChEMBL	References
Homo sapiens	erb-b2 receptor tyrosine kinase 4		References
Homo sapiens	cytochrome P450, family 2, subfamily C, polypeptide 9	Starlite/ChEMBL	References
Homo sapiens	cytochrome P450, family 2, subfamily D, polypeptide 6	Starlite/ChEMBL	References
Homo sapiens	cytochrome P450, family 2, subfamily C, polypeptide 19	Starlite/ChEMBL	References
Homo sapiens	cytochrome P450, family 1, subfamily A, polypeptide 2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis		Get druggable targets OG5_128597	All targets in OG5_128597
Trypanosoma cruzi	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126554	All targets in OG5_126554
Schistosoma japonicum	Epidermal growth factor receptor precursor, 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	Receptor tyrosine-protein kinase erbB-2 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
Schistosoma japonicum	Epidermal growth factor receptor precursor, putative	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma japonicum	hypothetical protein	Get druggable targets OG5_128597	All targets in OG5_128597
Loa Loa (eye worm)	cytochrome P450 family protein	Get druggable targets OG5_126582	All targets in OG5_126582
Schistosoma japonicum	Tyrosine-protein kinase transforming protein erbB, putative	Get druggable targets OG5_128597	All targets in OG5_128597
Trypanosoma brucei	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Schistosoma japonicum	Epidermal growth factor receptor precursor, putative	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma japonicum	expressed protein	Get druggable targets OG5_128597	All targets in OG5_128597
Leishmania mexicana	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Schistosoma mansoni	tyrosine kinase	Get druggable targets OG5_128597	All targets in OG5_128597
Loa Loa (eye worm)	CYP4Cod1	Get druggable targets OG5_126554	All targets in OG5_126554
Leishmania major	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	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 mansoni	tyrosine kinase	Get druggable targets OG5_128597	All targets in OG5_128597
Brugia malayi	Cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	cytochrome P450 556	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11	Get druggable targets OG5_126554	All targets in OG5_126554
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
Echinococcus multilocularis	epidermal growth factor receptor	Get druggable targets OG5_128597	All targets in OG5_128597
Leishmania braziliensis	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Echinococcus granulosus	epidermal growth factor receptor	Get druggable targets OG5_128597	All targets in OG5_128597
Brugia malayi	Cytochrome P450 family protein	Get druggable targets OG5_126582	All targets in OG5_126582
Schistosoma japonicum	ko:K05085 receptor tyrosine-protein kinase erbB-4, 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
Trypanosoma brucei gambiense	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma cruzi	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Brugia malayi	Cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Leishmania donovani	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma congolense	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	cytochrome P450 56	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA	Get druggable targets OG5_126554	All targets in OG5_126554
Schistosoma mansoni	tyrosine kinase	Get druggable targets OG5_128597	All targets in OG5_128597
Loa Loa (eye worm)	cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Schistosoma japonicum	IPR006212,Furin-like repeat;IPR009030,Growth factor, receptor,domain-containing	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
Leishmania infantum	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11	Get druggable targets OG5_126554	All targets in OG5_126554
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
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	Get druggable targets OG5_126554	All targets in OG5_126554
Loa Loa (eye worm)	cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Schistosoma japonicum	Epidermal growth factor receptor precursor, putative	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

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	cytochrome P450	cytochrome P450, family 3, subfamily A, polypeptide 4	502 aa	492 aa	24.2 %
Leishmania major	cytochrome p450-like protein	cytochrome P450, family 2, subfamily C, polypeptide 19	490 aa	411 aa	23.1 %
Brugia malayi	Cytochrome P450 family protein	cytochrome P450, family 1, subfamily A, polypeptide 2	516 aa	470 aa	26.2 %
Brugia malayi	cytochrome P450	cytochrome P450, family 2, subfamily D, polypeptide 6	497 aa	425 aa	32.0 %
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	cytochrome P450, family 2, subfamily C, polypeptide 9	490 aa	441 aa	21.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	topbp1	0.014	0.092	0.1468
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0074	0.0279	0.2966
Leishmania major	hypothetical protein, conserved	0.0388	0.3346	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0279	0.3029
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase	0.0075	0.0282	0.0012
Trichomonas vaginalis	RNA polymerase II ctd phosphatase, putative	0.014	0.092	1
Brugia malayi	serine/threonine-protein kinase plk-2	0.0093	0.0458	0.0414
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
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0093	0.0458	0.2798
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
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
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
Echinococcus granulosus	nibrin	0.014	0.092	0.066
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
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
Trypanosoma brucei	BRCA1 C Terminus (BRCT) domain containing protein, putative	0.014	0.092	1
Onchocerca volvulus		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
Brugia malayi	hypothetical protein	0.014	0.092	0.1186
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.1068	1	1
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
Loa Loa (eye worm)	hypothetical protein	0.014	0.092	0.1474
Echinococcus granulosus	expressed protein	0.0077	0.03	0.0022
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)	hypothetical protein	0.014	0.092	0.1474
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
Schistosoma mansoni	tyrosine kinase	0.0214	0.1643	0.2637
Trichomonas vaginalis	CAMK family protein kinase	0.0093	0.0458	0.4979
Schistosoma mansoni	tyrosine kinase	0.068	0.6198	1
Plasmodium vivax	replication factor C subunit 1, putative	0.014	0.092	0.5
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0074	0.0279	0.0114
Brugia malayi	topoisomerase	0.014	0.092	0.1186
Echinococcus multilocularis	expressed protein	0.0077	0.03	0.0022
Schistosoma mansoni	chromosome transmission fidelity factor	0.014	0.092	0.1468
Brugia malayi	DKFZp564C0469 protein	0.014	0.092	0.1186
Trypanosoma brucei	peptidyl-prolyl cis-trans isomerase/rotamase, putative	0.0075	0.0282	0.3004
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
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
Schistosoma mansoni	tyrosine kinase	0.043	0.3753	0.6047
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0093	0.0458	0.0185
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
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
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
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0279	0.3029
Echinococcus multilocularis		0.0307	0.2549	0.2336
Echinococcus multilocularis	nibrin	0.014	0.092	0.066
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	epidermal growth factor receptor	0.068	0.6198	0.6089
Trichomonas vaginalis	RNA polymerase II ctd phosphatase, putative	0.014	0.092	1
Schistosoma mansoni	tyrosine kinase	0.0214	0.1643	0.2637
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
Trichomonas vaginalis	CAMK family protein kinase	0.0093	0.0458	0.4979
Brugia malayi	hypothetical protein	0.014	0.092	0.1186
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
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	conserved hypothetical protein	0.014	0.092	1
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
Leishmania major	peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative	0.0075	0.0282	0.0011
Trypanosoma cruzi	polo-like protein kinase, putative	0.0093	0.0458	0.0613
Trichomonas vaginalis	conserved hypothetical protein	0.014	0.092	1
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
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	CAMK family protein kinase	0.0093	0.0458	0.4979
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0214	0.1643	0.1404
Trichomonas vaginalis	chromosome transmission fidelity factor, putative	0.014	0.092	1
Trichomonas vaginalis	rotamase, putative	0.0075	0.0282	0.3066
Echinococcus granulosus	epidermal growth factor receptor	0.043	0.3753	0.3574
Trichomonas vaginalis	conserved hypothetical protein	0.014	0.092	1
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
Plasmodium falciparum	replication factor C subunit 1, putative	0.014	0.092	0.5
Echinococcus granulosus	epidermal growth factor receptor	0.068	0.6198	0.6089
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
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
Trypanosoma cruzi	hypothetical protein, conserved	0.014	0.092	0.2192
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0074	0.0279	0.2966
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
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase	0.0075	0.0282	0.0012
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0093	0.0458	0.0585
Treponema pallidum	DNA ligase (lig)	0.014	0.092	0.5
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
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0279	0.3029
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	conserved hypothetical protein	0.014	0.092	1
Loa Loa (eye worm)	hypothetical protein	0.014	0.092	0.1474
Trichomonas vaginalis	chromosome transmission fidelity factor, putative	0.014	0.092	1
Entamoeba histolytica	Activator 1 140 kDa subunit, putative	0.014	0.092	1
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
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0074	0.0279	0.2966
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
Schistosoma mansoni	tyrosine kinase	0.0427	0.3723	0.5999
Schistosoma mansoni	tyrosine kinase	0.043	0.3753	0.6047
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
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
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
Trichomonas vaginalis	CAMK family protein kinase	0.0093	0.0458	0.4979
Trichomonas vaginalis	conserved hypothetical protein	0.014	0.092	1
Trichomonas vaginalis	replication factor C large subunit, putative	0.014	0.092	1
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
Schistosoma mansoni	topbp1	0.014	0.092	0.1468

Activities

Activity type	Activity value	Assay description	Source	Reference
F (ADMET)	= 105 %	Oral bioavailability in BALB/c mouse at 5 mg/kg after 24 hrs by LC/MS/MS method	ChEMBL.	25409491
IC50 (binding)	= 0.27 nM	Inhibition of wild type EGFR (unknown origin) incubated for 5 mins by HTRF assay	ChEMBL.	25409491
IC50 (binding)	= 14.5 nM	Inhibition of wild type EGFR T790M mutant (unknown origin) incubated for 5 mins by HTRF assay	ChEMBL.	25409491
IC50 (binding)	= 324.4 nM	Inhibition of wild type HER2 (unknown origin) incubated for 5 mins by HTRF assay	ChEMBL.	25409491
IC50 (functional)	= 0.76 uM	Antiproliferative activity against human NCI-H1975 cells after 48 hrs by Celltiter-Glo assay	ChEMBL.	25409491
IC50 (ADMET)	> 10 uM	Inhibition of CYP2C19 in human hepatic microsomes after 20 mins by LC/MS/MS method	ChEMBL.	25409491
IC50 (ADMET)	> 10 uM	Inhibition of CYP1A2 in human hepatic microsomes after 20 mins by LC/MS/MS method	ChEMBL.	25409491
IC50 (ADMET)	> 10 uM	Inhibition of CYP2C9 in human hepatic microsomes after 20 mins by LC/MS/MS method	ChEMBL.	25409491
IC50 (ADMET)	> 10 uM	Inhibition of CYP2D6 in human hepatic microsomes after 20 mins by LC/MS/MS method	ChEMBL.	25409491
IC50 (ADMET)	> 10 uM	Inhibition of CYP3A4 in human hepatic microsomes after 20 mins by LC/MS/MS method	ChEMBL.	25409491
Inhibition (binding)	= 0.71 %	Inhibition of human ERG assessed as reduction in channel currents at 1 uM	ChEMBL.	25409491
Inhibition (binding)	= 11.8 %	Inhibition of human ERG assessed as reduction in channel currents at 10 uM	ChEMBL.	25409491
T/C (functional)	= 67.4 %	Antitumor activity against human NCI-H1975 cells xenografted in nude mouse assessed as reduction in tumor growth at 30 mg/kg/day, ig relative to untreated control	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: CHEMBL3357635

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 948342