TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 160.196 | Formula: C9H10N3+
H donors: 1 H acceptors: 1 LogP: 0.78 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: C[n+]1c[nH]cc1c1cccnc1
InChi: 1S/C9H9N3/c1-12-7-11-6-9(12)8-3-2-4-10-5-8/h2-7H,1H3/p+1
InChiKey: BWYNAQVMYILNCY-UHFFFAOYSA-O

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 E, polypeptide 1	Starlite/ChEMBL	References
Homo sapiens	cytochrome P450, family 2, subfamily A, polypeptide 6	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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 2, subfamily A, polypeptide 6	494 aa	485 aa	32.8 %
Trypanosoma brucei	cytochrome P450, putative	cytochrome P450, family 2, subfamily E, polypeptide 1	493 aa	494 aa	21.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	bromodomain containing protein	0.0064	0.3328	0.3322
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0.0513	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0017	0.0513	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0017	0.0513	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0065	0.3436	1
Echinococcus granulosus	zinc finger protein	0.0021	0.0732	0.0732
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0.0513	1
Echinococcus granulosus	cathepsin L	0.0009	0.0008	0.0008
Loa Loa (eye worm)	jmjC domain-containing protein	0.0031	0.1378	0.2018
Leishmania major	hypothetical protein, conserved	0.0031	0.1378	0.3264
Loa Loa (eye worm)	hypothetical protein	0.0031	0.1378	0.2018
Echinococcus granulosus	JmjC domain containing protein 4	0.0031	0.1378	0.1378
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0169	0.0247
Schistosoma mansoni	protein phosphatase 2C	0.0031	0.1378	0.1371
Onchocerca volvulus	Cathepsin L homolog	0.0017	0.0513	0.3408
Echinococcus multilocularis	cysteine protease	0.0017	0.0513	0.0513
Onchocerca volvulus		0.0017	0.0513	0.3408
Brugia malayi	Cathepsin L-like precursor	0.0017	0.0513	0.0739
Entamoeba histolytica	cysteine proteinase, putative	0.0017	0.0513	1
Leishmania major	cysteine peptidase A (CPA)	0.0017	0.0513	0.0431
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0452	0.0662
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0017	0.0513	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0011	0.0169	0.3182
Trypanosoma cruzi	cysteine peptidase, putative	0.0065	0.3436	1
Schistosoma mansoni	hypothetical protein	0.0016	0.0452	0.0444
Entamoeba histolytica	cysteine proteinase, putative	0.0017	0.0513	1
Onchocerca volvulus		0.0017	0.0513	0.3408
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0065	0.3436	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0017	0.0513	1
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0056	0.2844	1
Loa Loa (eye worm)	bromodomain containing protein	0.0017	0.0521	0.0764
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0017	0.0513	0.0751
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.006	0.3092	0.8997
Trypanosoma cruzi	cruzipain precursor, putative	0.0065	0.3436	1
Brugia malayi	Cathepsin L-like precursor	0.0017	0.0513	0.0739
Echinococcus multilocularis	methyl CpG binding domain protein 2	0.0017	0.0485	0.0485
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.0452	0.0662
Schistosoma mansoni	hypothetical protein	0.0174	1	1
Loa Loa (eye worm)	cysteine protease	0.0017	0.0513	0.0751
Leishmania major	cathepsin L-like protease	0.0017	0.0513	0.0431
Onchocerca volvulus	Cathepsin L homolog	0.0017	0.0513	0.3408
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0.0513	1
Brugia malayi	Bromodomain containing protein	0.0037	0.1747	0.2549
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0522	0.0765
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0017	0.0513	1
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0035	0.1606	0.1606
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0169	0.0247
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0016	0.0452	0.0452
Echinococcus granulosus	Jumonji AT rich interactive domain 1B	0.0035	0.1589	0.1589
Loa Loa (eye worm)	jmjC domain-containing protein	0.0031	0.1378	0.2018
Trypanosoma cruzi	JmjC domain, hydroxylase, putative	0.0031	0.1378	0.3997
Brugia malayi	jmjC domain containing protein	0.0121	0.683	1
Echinococcus multilocularis	cathepsin L	0.0009	0.0008	0.0008
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.0452	0.0651
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0017	0.0522	0.0522
Schistosoma mansoni	hypothetical protein	0.0016	0.0452	0.0444
Brugia malayi	Bromodomain containing protein	0.0075	0.4024	0.5886
Plasmodium vivax	vivapain-2	0.0017	0.0513	0.3682
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0065	0.3436	1
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0118	0.6619	0.6619
Echinococcus granulosus	histone lysine methyltransferase setb	0.0017	0.0522	0.0522
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0017	0.0513	0.0751
Plasmodium vivax	JmjC domain containing protein	0.0031	0.1378	1
Schistosoma mansoni	hypothetical protein	0.0016	0.0452	0.0444
Echinococcus granulosus	GPCR family 2	0.0016	0.0452	0.0452
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0065	0.3436	1
Entamoeba histolytica	cysteine protease, putative	0.0017	0.0513	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0065	0.3436	1
Leishmania major	cathepsin L-like protease	0.0065	0.3436	1
Schistosoma mansoni	hypothetical protein	0.0016	0.0452	0.0444
Brugia malayi	Cathepsin L-like precursor	0.0017	0.0513	0.0739
Onchocerca volvulus		0.0017	0.0513	0.3408
Echinococcus multilocularis	GPCR, family 2	0.0016	0.0452	0.0452
Plasmodium vivax	vivapain-2	0.0017	0.0513	0.3682
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0024	0.0908	0.0908
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0.0513	1
Onchocerca volvulus		0.0028	0.1178	1
Onchocerca volvulus		0.0017	0.0513	0.3408
Onchocerca volvulus		0.0017	0.0513	0.3408
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0017	0.0513	0.0513
Trypanosoma cruzi	cysteine peptidase, putative	0.0017	0.0513	0.1472
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0065	0.3436	1
Toxoplasma gondii	histone lysine demethylase JMJC1/KDM5D/JARID1D	0.0031	0.1378	0.3712
Schistosoma mansoni	jumonji domain containing protein	0.0031	0.1378	0.1371
Toxoplasma gondii	histone lysine demethylase JMJD6a	0.0031	0.1378	0.3712
Echinococcus multilocularis	cpg binding protein	0.0032	0.1389	0.1389
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0017	0.0513	0.3682
Brugia malayi	Cathepsin L-like precursor	0.0011	0.0169	0.0235
Brugia malayi	jmjC domain containing protein	0.0031	0.1378	0.2008
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0.0513	1
Brugia malayi	F/Y-rich N-terminus family protein	0.001	0.0107	0.0144
Trypanosoma brucei	ISWI complex protein	0.0015	0.0381	0.1087
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0121	0.683	0.6827
Trypanosoma cruzi	cysteine peptidase, putative	0.0065	0.3436	1
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.006	0.3115	0.3115
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0017	0.0513	0.3682
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0051	0.2569	0.3762
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0016	0.0452	0.0452
Schistosoma mansoni	jumonji domain containing protein	0.0118	0.6619	0.6616
Echinococcus granulosus	methyl CpG binding domain protein 2	0.0017	0.0485	0.0485
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0065	0.3436	1
Loa Loa (eye worm)	hypothetical protein	0.0031	0.1378	0.2018
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0017	0.0513	1
Onchocerca volvulus		0.0017	0.0513	0.3408
Schistosoma mansoni	hypothetical protein	0.0174	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0017	0.0513	1
Echinococcus granulosus	jumonji domain containing 1A	0.0031	0.1378	0.1378
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0017	0.0513	0.0513
Schistosoma mansoni	cathepsin F (C01 family)	0.0017	0.0513	0.0505
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0017	0.0513	1
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0028	0.1178	0.1725
Echinococcus granulosus	cpg binding protein	0.0032	0.1389	0.1389
Leishmania major	cathepsin L-like protease	0.0065	0.3436	1
Onchocerca volvulus		0.0017	0.0513	0.3408
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0.0513	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0.0513	1
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0017	0.0485	0.0477
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0051	0.2569	0.3755
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0.0513	1
Trypanosoma brucei	JmjC domain, hydroxylase, putative	0.0031	0.1378	0.3997
Schistosoma mansoni	cathepsin F (C01 family)	0.0011	0.0169	0.0161
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0118	0.6619	0.6619
Echinococcus granulosus	lysine specific demethylase 5A	0.0121	0.683	0.683
Loa Loa (eye worm)	hypothetical protein	0.0043	0.2102	0.3078
Loa Loa (eye worm)	hypothetical protein	0.0051	0.2569	0.3762
Echinococcus multilocularis	phd:f box containing protein	0.0031	0.1378	0.1378
Echinococcus granulosus	fetal alzheimer antigen falz	0.0024	0.0908	0.0908
Loa Loa (eye worm)	hypothetical protein	0.0031	0.1378	0.2018
Trypanosoma cruzi	major cysteine proteinase, putative	0.0051	0.2587	0.7525
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0024	0.0908	0.0901
Echinococcus multilocularis	lysine specific demethylase 6a	0.0031	0.1378	0.1378
Brugia malayi	jmjC domain containing protein	0.0031	0.1378	0.2008
Onchocerca volvulus	Cathepsin F homolog	0.0017	0.0513	0.3408
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0016	0.0452	0.0452
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0.0513	1
Echinococcus multilocularis	Jumonji, AT rich interactive domain 1B	0.0035	0.1589	0.1589
Schistosoma mansoni	zinc finger protein	0.0015	0.0381	0.0373
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0017	0.0513	0.3682
Brugia malayi	Papain family cysteine protease containing protein	0.0017	0.0513	0.0739
Brugia malayi	Cathepsin L-like precursor	0.0017	0.0513	0.0739
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0065	0.3436	1
Schistosoma mansoni	cpg binding protein	0.0028	0.1178	0.1171
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0121	0.683	0.6827
Trypanosoma cruzi	JmjC domain, hydroxylase, putative	0.0031	0.1378	0.3997
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0017	0.0513	1
Echinococcus multilocularis	jumonji domain containing 1A	0.0031	0.1378	0.1378
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0017	0.0485	0.0477
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0017	0.0513	1
Echinococcus granulosus	lysine specific demethylase 6a	0.0031	0.1378	0.1378
Echinococcus multilocularis	zinc finger protein	0.0021	0.0732	0.0732
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0011	0.0169	0.0235
Loa Loa (eye worm)	ctsf protein	0.0017	0.0513	0.0751
Echinococcus multilocularis	cathepsin L cysteine protease	0.0017	0.0513	0.0513
Echinococcus granulosus	cathepsin l1	0.0011	0.0169	0.0169
Schistosoma mansoni	hypothetical protein	0.002	0.0698	0.069
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0.0513	1
Loa Loa (eye worm)	fibroinase	0.0017	0.0513	0.0751
Schistosoma mansoni	cpg binding protein	0.0032	0.1389	0.1382
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0017	0.0513	1
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.0452	0.0651
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0035	0.1606	0.1606
Loa Loa (eye worm)	PHD-finger family protein	0.002	0.0698	0.1022
Plasmodium falciparum	JmjC domain-containing protein, putative	0.0031	0.1378	1
Echinococcus granulosus	cathepsin l1	0.0017	0.0513	0.0513
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.006	0.3115	0.3115
Echinococcus granulosus	cathepsin L cysteine protease	0.0009	0.0008	0.0008
Brugia malayi	PHD-finger family protein	0.0026	0.1049	0.1526
Schistosoma mansoni	phosphatidylserine receptor	0.0031	0.1378	0.1371
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0051	0.2569	0.3755
Echinococcus multilocularis	cathepsin L cysteine protease	0.0017	0.0513	0.0513
Leishmania major	cathepsin L-like protease	0.0017	0.0513	0.0431
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0017	0.0522	0.0515
Brugia malayi	latrophilin 2 splice variant baaae	0.0035	0.159	0.2318
Brugia malayi	jmjC domain containing protein	0.0031	0.1378	0.2008
Trypanosoma cruzi	ISWI complex protein	0.0015	0.0381	0.1087
Leishmania major	cathepsin L-like protease	0.0017	0.0513	0.0431
Schistosoma mansoni	hypothetical protein	0.0015	0.0381	0.0373
Echinococcus granulosus	cysteine protease	0.0009	0.0008	0.0008
Schistosoma mansoni	cpg binding protein	0.0032	0.1389	0.1382
Echinococcus multilocularis	geminin	0.0174	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0065	0.3436	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0121	0.683	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.159	0.2327
Schistosoma mansoni	ubiquitously transcribed sex (X/Y) chromosome tetratricopeptide repeat protein-related	0.0031	0.1378	0.1371
Brugia malayi	CXXC zinc finger family protein	0.0028	0.1178	0.1715
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0011	0.0169	0.3182
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0017	0.0522	0.0515
Trypanosoma cruzi	cysteine peptidase, putative	0.0065	0.3436	1
Leishmania major	cathepsin L-like protease	0.0017	0.0513	0.0431
Schistosoma mansoni	zinc finger protein	0.0021	0.0732	0.0725
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0.0513	1
Loa Loa (eye worm)	hypothetical protein	0.0069	0.3672	0.5377
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0.0513	1
Trypanosoma cruzi	ISWI complex protein	0.0015	0.0381	0.1087
Leishmania major	cathepsin L-like protease	0.0017	0.0513	0.0431
Loa Loa (eye worm)	hypothetical protein	0.0038	0.1751	0.2564
Echinococcus multilocularis	cysteine protease	0.0017	0.0513	0.0513
Echinococcus multilocularis	JmjC domain containing protein 4	0.0031	0.1378	0.1378
Entamoeba histolytica	cysteine proteinase, putative	0.0011	0.0169	0.3182
Brugia malayi	cathepsin L-like precursor	0.0011	0.0169	0.0235
Brugia malayi	Cathepsin L-like precursor	0.0017	0.0513	0.0739
Loa Loa (eye worm)	hypothetical protein	0.004	0.1892	0.277
Brugia malayi	Cathepsin L-like precursor	0.0017	0.0513	0.0739
Brugia malayi	Cathepsin L-like precursor	0.0011	0.0169	0.0235
Schistosoma mansoni	hypothetical protein	0.0035	0.159	0.1583
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0065	0.3436	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0065	0.3436	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0017	0.0513	0.0505
Loa Loa (eye worm)	jmjC domain-containing protein	0.0031	0.1378	0.2018
Echinococcus multilocularis	lysine specific demethylase 5A	0.0118	0.6619	0.6619
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0.0513	1
Echinococcus granulosus	phd:f box containing protein	0.0031	0.1378	0.1378
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0169	0.0247
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.006	0.309	0.3084
Schistosoma mansoni	phd/f-box containing protein	0.0031	0.1378	0.1371
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0017	0.0513	0.0513
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0016	0.0452	0.0452
Brugia malayi	jmjC domain containing protein	0.0118	0.6619	0.9691
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0017	0.0513	0.0513
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0513	0.0751
Leishmania major	cathepsin L-like protease	0.0065	0.3436	1
Brugia malayi	jmjC domain containing protein	0.0031	0.1378	0.2008
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0.0513	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (ADMET)	= 0.75 uM	Inhibitory concentration value against human cytochrome P-450 2A6	ChEMBL.	15634016
IC50 (ADMET)	= 0.75 uM	Inhibitory concentration value against human cytochrome P-450 2A6	ChEMBL.	15634016
IC50 (ADMET)	= 4.1 uM	Inhibitory concentration value against human cytochrome P-450 2E1	ChEMBL.	15634016
IC50 (ADMET)	= 4.1 uM	Inhibitory concentration value against human cytochrome P-450 2E1	ChEMBL.	15634016
IC50 (ADMET)	= 79.5 uM	Inhibitory concentration against human cytochrome P-450 2C9	ChEMBL.	15634016
IC50 (ADMET)	= 79.5 uM	Inhibitory concentration against human cytochrome P-450 2C9	ChEMBL.	15634016
IC50 (ADMET)	= 122.1 uM	Inhibitory concentration value against human cytochrome P-450 2C19	ChEMBL.	15634016
IC50 (ADMET)	= 122.1 uM	Inhibitory concentration value against human cytochrome P-450 2C19	ChEMBL.	15634016
IC50 (ADMET)	= 146 uM	Inhibitory concentration value against human cytochrome P-450 2B6	ChEMBL.	15634016
IC50 (ADMET)	= 146 uM	Inhibitory concentration value against human cytochrome P-450 2B6	ChEMBL.	15634016
IC50 (ADMET)	= 217 uM	Inhibitory concentration value against human cytochrome P-450 2D6	ChEMBL.	15634016
IC50 (ADMET)	= 217 uM	Inhibitory concentration value against human cytochrome P-450 2D6	ChEMBL.	15634016
IC50 (ADMET)	= 262 uM	Inhibitory concentration value against human cytochrome P-450 3A4	ChEMBL.	15634016
IC50 (ADMET)	= 262 uM	Inhibitory concentration value against human cytochrome P-450 3A4	ChEMBL.	15634016
Ki (ADMET)	= 0.13 uM	Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6	ChEMBL.	15634016
Ki (ADMET)	= 0.13 uM	Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6	ChEMBL.	15634016
Ratio (ADMET)	= 5	Ratio of inhibition of human cytochrome P-450 2E1 to 2A6 was determined; Expressed as IC50(CYP2E1)/IC50(CYP2A6)	ChEMBL.	15634016
Ratio (ADMET)	= 106	Ratio of inhibition of human cytochrome P-450 2C9 to 2A6 was determined; Expressed as IC50(CYP2C9)/IC50(CYP2A6)	ChEMBL.	15634016
Ratio (ADMET)	= 163	Ratio of inhibition of human cytochrome P-450 2C19 to 2A6 was determined; Expressed as IC50(CYP2C19)/IC50(CYP2A6)	ChEMBL.	15634016
Ratio (ADMET)	= 195	Ratio of inhibition of human cytochrome P-450 2B6 to 2A6 was determined; Expressed as IC50(CYP2B6)/IC50(CYP2A6)	ChEMBL.	15634016
Ratio (ADMET)	= 289	Ratio of inhibition of human cytochrome P-450 2D6 to 2A6 was determined; Expressed as IC50(CYP2D6)/IC50(CYP2A6)	ChEMBL.	15634016
Ratio (ADMET)	= 349	Ratio of inhibition of human cytochrome P-450 3A4 to 2A6 was determined; Expressed as IC50(CYP3A4)/IC50(CYP2A6)	ChEMBL.	15634016

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: CHEMBL179399

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 314032