TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 470.422 | Formula: C23H18F4N6O
H donors: 1 H acceptors: 4 LogP: 2.87 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C(N1CCc2c1ccc(c2F)c1cn(c2c1c(N)ncn2)C)Cc1cccc(n1)C(F)(F)F
InChi: 1S/C23H18F4N6O/c1-32-10-15(19-21(28)29-11-30-22(19)32)13-5-6-16-14(20(13)24)7-8-33(16)18(34)9-12-3-2-4-17(31-12)23(25,26)27/h2-6,10-11H,7-9H2,1H3,(H2,28,29,30)
InChiKey: QAEKSWBVYBVLNO-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	cytochrome P450, family 2, subfamily C, polypeptide 8	Starlite/ChEMBL	References
Homo sapiens	eukaryotic translation initiation factor 2-alpha kinase 1	Starlite/ChEMBL	References
Homo sapiens	eukaryotic translation initiation factor 2 alpha kinase 4	Starlite/ChEMBL	References
Homo sapiens	cytochrome P450, family 2, subfamily C, polypeptide 9	Starlite/ChEMBL	References
Homo sapiens	cytochrome P450, family 3, subfamily A, polypeptide 4	Starlite/ChEMBL	References
Homo sapiens	eukaryotic translation initiation factor 2-alpha kinase 3	Starlite/ChEMBL	References
Homo sapiens	eukaryotic translation initiation factor 2-alpha kinase 2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K08860 eukaryotic translation initiation factor 2-alpha kinase, putative	Get druggable targets OG5_129525	All targets in OG5_129525
Leishmania braziliensis	cytochrome p450-like protein	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
Trypanosoma cruzi	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Entamoeba histolytica	protein kinase domain containing protein	Get druggable targets OG5_130490	All targets in OG5_130490
Schistosoma japonicum	ko:K08860 eukaryotic translation initiation factor 2-alpha kinase, putative	Get druggable targets OG5_133221	All targets in OG5_133221
Trypanosoma cruzi	Eukaryotic translation initiation factor 2-alpha kinase 2	Get druggable targets OG5_133400	All targets in OG5_133400
Trypanosoma cruzi	Eukaryotic translation initiation factor 2-alpha kinase 2	Get druggable targets OG5_133400	All targets in OG5_133400
Trichomonas vaginalis	STE family protein kinase	Get druggable targets OG5_133400	All targets in OG5_133400
Loa Loa (eye worm)	PEK/HRI protein kinase	Get druggable targets OG5_130490	All targets in OG5_130490
Leishmania infantum	protein kinase, putative,eukaryotic translation initiation factor 2-alpha kinase precursor, putative	Get druggable targets OG5_133400	All targets in OG5_133400
Leishmania braziliensis	protein kinase, putative,eukaryotic translation initiation factor 2-alpha kinase precursor, putative	Get druggable targets OG5_133400	All targets in OG5_133400
Leishmania braziliensis	protein kinase	Get druggable targets OG5_130490	All targets in OG5_130490
Loa Loa (eye worm)	cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma brucei gambiense	protein kinase, putative	Get druggable targets OG5_130490	All targets in OG5_130490
Loa Loa (eye worm)	cytochrome P450 family protein	Get druggable targets OG5_126582	All targets in OG5_126582
Babesia bovis	Ser/Thr protein kinase, putative	Get druggable targets OG5_129525	All targets in OG5_129525
Brugia malayi	Cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma congolense	Eukaryotic translation initiation factor 2-alpha kinase 2	Get druggable targets OG5_133400	All targets in OG5_133400
Trypanosoma congolense	protein kinase, putative	Get druggable targets OG5_130490	All targets in OG5_130490
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129525	All targets in OG5_129525
Trypanosoma brucei	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	hypothetical protein	Get druggable targets OG5_129525	All targets in OG5_129525
Trypanosoma cruzi	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Leishmania donovani	protein kinase, putative	Get druggable targets OG5_130490	All targets in OG5_130490
Candida albicans	cytochrome P450 556	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma cruzi	Eukaryotic translation initiation factor 2-alpha kinase 2	Get druggable targets OG5_133400	All targets in OG5_133400
Leishmania major	protein kinase, putative	Get druggable targets OG5_130490	All targets in OG5_130490
Trypanosoma brucei gambiense	protein kinase, putative,eukaryotic translation initiation factor 2-alpha kinase precursor, putative	Get druggable targets OG5_133400	All targets in OG5_133400
Leishmania mexicana	protein kinase, putative,eukaryotic translation initiation factor 2-alpha kinase precursor, putative	Get druggable targets OG5_133400	All targets in OG5_133400
Candida albicans	similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11	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
Trypanosoma brucei	eukaryotic translation initiation factor 2-alpha kinase 1, putative	Get druggable targets OG5_130490	All targets in OG5_130490
Loa Loa (eye worm)	PEK/PEK protein kinase	Get druggable targets OG5_133221	All targets in OG5_133221
Loa Loa (eye worm)	cytochrome P450 family 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
Plasmodium vivax	serine/threonine protein kinase, putative	Get druggable targets OG5_133400	All targets in OG5_133400
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126554	All targets in OG5_126554
Brugia malayi	Cytochrome P450 family protein	Get druggable targets OG5_126582	All targets in OG5_126582
Leishmania mexicana	protein kinase, putative	Get druggable targets OG5_130490	All targets in OG5_130490
Leishmania donovani	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Brugia malayi	hypothetical protein	Get druggable targets OG5_130490	All targets in OG5_130490
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma brucei gambiense	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Leishmania major	protein kinase, putative,eukaryotic translation initiation factor 2-alpha kinase precursor, putative	Get druggable targets OG5_133400	All targets in OG5_133400
Brugia malayi	Protein kinase domain containing protein	Get druggable targets OG5_133221	All targets in OG5_133221
Trypanosoma brucei	eukaryotic translation initiation factor 2-alpha kinase 2	Get druggable targets OG5_133400	All targets in OG5_133400
Candida albicans	cytochrome P450 56	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
Trypanosoma congolense	protein kinase, putative	Get druggable targets OG5_130490	All targets in OG5_130490
Echinococcus granulosus	eukaryotic translation initiation factor 2 alpha	Get druggable targets OG5_129525	All targets in OG5_129525
Leishmania infantum	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	likely protein kinase similar to S. cerevisiae GCN2 (YDR283C) eukaryotic initiation factor 2 alpha kinase	Get druggable targets OG5_129525	All targets in OG5_129525
Echinococcus granulosus	eukaryotic translation initiation factor 2 alpha	Get druggable targets OG5_130490	All targets in OG5_130490
Schistosoma mansoni	protein kinase	Get druggable targets OG5_129525	All targets in OG5_129525
Trichomonas vaginalis	STE family protein kinase	Get druggable targets OG5_129525	All targets in OG5_129525
Echinococcus multilocularis	eukaryotic translation initiation factor 2 alpha	Get druggable targets OG5_130490	All targets in OG5_130490
Trichomonas vaginalis	AGC family protein kinase	Get druggable targets OG5_133400	All targets in OG5_133400
Brugia malayi	RWD domain containing protein	Get druggable targets OG5_129525	All targets in OG5_129525
Leishmania donovani	Eukaryotic translation initiation factor 2-alpha kinase 2	Get druggable targets OG5_133400	All targets in OG5_133400
Schistosoma mansoni	protein kinase	Get druggable targets OG5_133221	All targets in OG5_133221
Trypanosoma brucei	protein kinase, putative	Get druggable targets OG5_130490	All targets in OG5_130490
Leishmania mexicana	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Schistosoma mansoni	protein kinase	Get druggable targets OG5_133221	All targets in OG5_133221
Entamoeba histolytica	protein kinase domain containing protein	Get druggable targets OG5_130490	All targets in OG5_130490
Loa Loa (eye worm)	CYP4Cod1	Get druggable targets OG5_126554	All targets in OG5_126554
Echinococcus multilocularis	eukaryotic translation initiation factor 2 alpha	Get druggable targets OG5_129525	All targets in OG5_129525
Candida albicans	similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11	Get druggable targets OG5_126554	All targets in OG5_126554
Leishmania infantum	protein kinase, putative	Get druggable targets OG5_130490	All targets in OG5_130490

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	cytochrome P450, family 2, subfamily C, polypeptide 8	490 aa	435 aa	22.3 %
Brugia malayi	cytochrome P450	cytochrome P450, family 3, subfamily A, polypeptide 4	502 aa	492 aa	24.2 %
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
Echinococcus granulosus	eukaryotic translation initiation factor 2 alpha	0.004	0.1234	0.3035
Loa Loa (eye worm)	PEK/PEK protein kinase	0.0229	1	1
Chlamydia trachomatis	DNA ligase	0.0019	0.0299	0.5
Brugia malayi	RNA binding protein	0.0063	0.2306	0.2306
Loa Loa (eye worm)	cytochrome P450 family protein	0.0023	0.0489	0.0489
Brugia malayi	RNA recognition motif domain containing protein	0.0063	0.2306	0.2306
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.2306	0.2306
Brugia malayi	ATP dependent DNA ligase C terminal region family protein	0.0019	0.0299	0.0299
Toxoplasma gondii	ATPase, AAA family protein	0.0019	0.0299	1
Echinococcus granulosus	replication factor c subunit 1	0.0019	0.0299	0.0735
Echinococcus multilocularis	replication factor c subunit 1	0.0019	0.0299	0.0735
Schistosoma mansoni	protein kinase	0.0039	0.1196	0.1196
Onchocerca volvulus		0.0019	0.0299	0.5
Plasmodium vivax	serine/threonine protein kinase, putative	0.0085	0.3319	1
Trypanosoma cruzi	cytochrome P450, putative	0.0023	0.0489	0.1474
Mycobacterium tuberculosis	Possible cytochrome P450 135A1 Cyp135A1	0.0013	0	0.5
Echinococcus multilocularis	eukaryotic translation initiation factor 2 alpha	0.0101	0.4066	1
Brugia malayi	topoisomerase	0.0019	0.0299	0.0299
Echinococcus granulosus	tar DNA binding protein	0.0063	0.2306	0.5672
Brugia malayi	Cytochrome P450 family protein	0.0023	0.0489	0.0489
Echinococcus granulosus	nibrin	0.0019	0.0299	0.0735
Leishmania major	protein kinase, putative,eukaryotic translation initiation factor 2-alpha kinase precursor, putative	0.0085	0.3319	0.8163
Mycobacterium tuberculosis	Probable cytochrome P450 128 Cyp128	0.0013	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0038	0.1155	0.1155
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0299	0.0299
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0299	0.0299
Mycobacterium ulcerans	NAD-dependent DNA ligase LigA	0.0019	0.0299	0.611
Toxoplasma gondii	poly(ADP-ribose) polymerase catalytic domain-containing protein	0.0019	0.0299	1
Brugia malayi	hypothetical protein	0.0101	0.4066	0.4066
Echinococcus granulosus	eukaryotic translation initiation factor 2 alpha	0.0101	0.4066	1
Mycobacterium tuberculosis	Probable cytochrome P450 144 Cyp144	0.0013	0	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 123 Cyp123	0.0013	0	0.5
Schistosoma mansoni	topbp1	0.0019	0.0299	0.0299
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	0.0013	0	0.5
Giardia lamblia	Replication factor C, subunit 1	0.0019	0.0299	0.5
Loa Loa (eye worm)	cytochrome P450 family protein	0.0059	0.2131	0.2131
Brugia malayi	hypothetical protein	0.0019	0.0299	0.0299
Loa Loa (eye worm)	RNA binding protein	0.0063	0.2306	0.2306
Brugia malayi	hypothetical protein	0.0019	0.0299	0.0299
Mycobacterium tuberculosis	Probable cytochrome P450 143 Cyp143	0.0013	0	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.2306	0.2306
Mycobacterium tuberculosis	Probable cytochrome P450 130 Cyp130	0.0013	0	0.5
Trypanosoma brucei	eukaryotic translation initiation factor 2-alpha kinase 2	0.0085	0.3319	0.8163
Trypanosoma cruzi	FHA domain containing protein, putative	0.0019	0.0299	0.0901
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0023	0.0489	1
Trypanosoma brucei	BRCA1 C Terminus (BRCT) domain containing protein, putative	0.0019	0.0299	0.0735
Brugia malayi	DKFZp564C0469 protein	0.0019	0.0299	0.0299
Mycobacterium tuberculosis	Probable cytochrome P450 132 Cyp132	0.0013	0	0.5
Schistosoma mansoni	topbp1	0.0019	0.0299	0.0299
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.2306	0.2306
Mycobacterium leprae	PROBABLE DNA LIGASE [NAD DEPENDENT] LIGA (POLYDEOXYRIBONUCLEOTIDE SYNTHASE [NAD+])	0.0019	0.0299	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0063	0.2306	0.2306
Wolbachia endosymbiont of Brugia malayi	NAD-dependent DNA ligase, Lig	0.0019	0.0299	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0299	0.0299
Mycobacterium tuberculosis	Cytochrome P450 121 Cyp121	0.0013	0	0.5
Loa Loa (eye worm)	CYP4Cod1	0.0023	0.0489	0.0489
Brugia malayi	Pax transcription activation domain interacting protein	0.0019	0.0299	0.0299
Mycobacterium tuberculosis	Probable cytochrome P450 140 Cyp140	0.0013	0	0.5
Brugia malayi	Cytochrome P450 family protein	0.0059	0.2131	0.2131
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.2306	0.2306
Schistosoma mansoni	protein kinase	0.0229	1	1
Mycobacterium tuberculosis	Probable cytochrome P450 124 Cyp124	0.0013	0	0.5
Leishmania major	protein kinase, putative	0.0101	0.4066	1
Brugia malayi	RWD domain containing protein	0.004	0.1234	0.1234
Brugia malayi	Cytochrome P450 family protein	0.0023	0.0489	0.0489
Mycobacterium tuberculosis	Probable cytochrome P450 125 Cyp125	0.0013	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0299	0.0299
Echinococcus multilocularis	eukaryotic translation initiation factor 2 alpha	0.004	0.1234	0.3035
Mycobacterium tuberculosis	Probable cytochrome P450 138 Cyp138	0.0013	0	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 137 Cyp137	0.0013	0	0.5
Entamoeba histolytica	protein kinase domain containing protein	0.0101	0.4066	1
Trypanosoma cruzi	Eukaryotic translation initiation factor 2-alpha kinase 2	0.0085	0.3319	1
Trypanosoma cruzi	cytochrome P450, putative	0.0023	0.0489	0.1474
Loa Loa (eye worm)	TAR-binding protein	0.0063	0.2306	0.2306
Trypanosoma cruzi	Eukaryotic translation initiation factor 2-alpha kinase 2	0.0085	0.3319	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0299	0.0299
Trypanosoma brucei	eukaryotic translation initiation factor 2-alpha kinase 1, putative	0.0101	0.4066	1
Schistosoma mansoni	protein kinase	0.0229	1	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0299	0.0299
Trypanosoma brucei	protein kinase, putative	0.0101	0.4066	1
Trypanosoma cruzi	BRCA1 C Terminus (BRCT) domain containing protein, putative	0.0019	0.0299	0.0901
Plasmodium falciparum	replication factor C subunit 1, putative	0.0019	0.0299	0.5
Echinococcus multilocularis	tar DNA binding protein	0.0063	0.2306	0.5672
Trypanosoma brucei	cytochrome P450, putative	0.0023	0.0489	0.1204
Trypanosoma cruzi	hypothetical protein, conserved	0.0019	0.0299	0.0901
Treponema pallidum	DNA ligase (lig)	0.0019	0.0299	0.5
Loa Loa (eye worm)	PEK/HRI protein kinase	0.0101	0.4066	0.4066
Mycobacterium tuberculosis	Probable cytochrome P450 monooxygenase 142 Cyp142	0.0013	0	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.2306	0.2306
Mycobacterium tuberculosis	Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM)	0.0013	0	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0085	0.3319	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0023	0.0489	0.0489
Echinococcus multilocularis	nibrin	0.0019	0.0299	0.0735
Mycobacterium tuberculosis	Probable cytochrome P450 141 Cyp141	0.0013	0	0.5
Entamoeba histolytica	protein kinase domain containing protein	0.0101	0.4066	1
Brugia malayi	TAR-binding protein	0.0063	0.2306	0.2306
Mycobacterium tuberculosis	Probable cytochrome P450 139 Cyp139	0.0013	0	0.5
Schistosoma mansoni	DNA ligase IV	0.0019	0.0299	0.0299
Trichomonas vaginalis	STE family protein kinase	0.0085	0.3319	1
Mycobacterium tuberculosis	Possible cytochrome P450 135B1 Cyp135B1	0.0013	0	0.5
Trichomonas vaginalis	STE family protein kinase	0.0039	0.1196	0.2971
Trypanosoma cruzi	Eukaryotic translation initiation factor 2-alpha kinase 2	0.0083	0.324	0.9762
Mycobacterium tuberculosis	Possible cytochrome P450 126 Cyp126	0.0013	0	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0019	0.0299	0.0901
Leishmania major	cytochrome p450-like protein	0.0023	0.0489	0.1204
Schistosoma mansoni	chromosome transmission fidelity factor	0.0019	0.0299	0.0299

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.5 nM	Inhibition of GST-tagged PERK cytoplasmic domain (536 to 1116) (unknown origin) assessed as biotinylated His6-tagged EIF2alpha phosphorylation preincubated for 30 mins followed by ATP and eIF2alpha addition measured after 1 hr by HTRF assay	ChEMBL.	24900593
IC50 (binding)	= 37 nM	Inhibition of HRI (unknown origin) assessed as EIF2AK1 phosphorylation	ChEMBL.	24900593
IC50 (binding)	= 359 nM	Inhibition of PKR (unknown origin) assessed as EIF2AK2 phosphorylation	ChEMBL.	24900593
IC50 (binding)	= 776 nM	Inhibition of GCN2 (unknown origin) assessed as EIF2AK4 phosphorylation	ChEMBL.	24900593
IC50 (binding)	< 0.03 uM	Inhibition of thapsigargin-induced autophosphorylation of PERK in human A549 cells preincubated for 1 hr followed by thapsigargin-induction measured after 1 hr by Western blotting analysis	ChEMBL.	24900593
IC50 (ADMET)	= 5.83 uM	Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate after 5 to 60 mins by LC-MS/MS analysis	ChEMBL.	24900593
IC50 (ADMET)	= 7.4 uM	Inhibition of CYP3A4 in human liver microsomes using nifedipine as substrate after 5 to 60 mins by LC-MS/MS analysis	ChEMBL.	24900593
IC50 (ADMET)	= 9.09 uM	Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 5 to 60 mins by LC-MS/MS analysis	ChEMBL.	24900593
IC50 (ADMET)	= 19.2 uM	Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate after 5 to 60 mins by LC-MS/MS analysis	ChEMBL.	24900593
IC50 (ADMET)	= 23.7 uM	Inhibition of CYP2D6 in human liver microsomes using bufuralol as substrate after 5 to 60 mins by LC-MS/MS analysis	ChEMBL.	24900593
IC50 (ADMET)	> 25 uM	Inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate after 5 to 60 mins by LC-MS/MS analysis	ChEMBL.	24900593
IC50 (ADMET)	> 25 uM	Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate after 5 to 60 mins by LC-MS/MS analysis	ChEMBL.	24900593

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: CHEMBL2441342

Bibliographic References

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Detailed information for compound 1791058