TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 371.458 | Formula: C21H17N5S
H donors: 1 H acceptors: 3 LogP: 4.34 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Cn1cc2c(n1)cc(cc2)c1ccc2c(c1)c(ncn2)NCc1cccs1
InChi: 1S/C21H17N5S/c1-26-12-16-5-4-15(10-20(16)25-26)14-6-7-19-18(9-14)21(24-13-23-19)22-11-17-3-2-8-27-17/h2-10,12-13H,11H2,1H3,(H,22,23,24)
InChiKey: NYZVLORTMXWLFI-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	nuclear factor, erythroid 2-like 2	Starlite/ChEMBL	No references
Homo sapiens	dual-specificity tyrosine-(Y)-phosphorylation regulated kinase 1A	Starlite/ChEMBL	No references
Homo sapiens	CDC-like kinase 4	Starlite/ChEMBL	No references
Homo sapiens	lysine (K)-specific demethylase 4A	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trypanosoma cruzi	kinetoplastid kinetochore protein 10, putative	Get druggable targets OG5_126990	All targets in OG5_126990
Echinococcus multilocularis	dual specificity protein kinase clk2	Get druggable targets OG5_126990	All targets in OG5_126990
Entamoeba histolytica	protein kinase, putative	Get druggable targets OG5_127901	All targets in OG5_127901
Schistosoma japonicum	ko:K08823 CDC-like kinase, putative	Get druggable targets OG5_126990	All targets in OG5_126990
Trypanosoma cruzi	kinetoplastid kinetochore protein 19, putative	Get druggable targets OG5_126990	All targets in OG5_126990
Leishmania infantum	protein kinase, putative	Get druggable targets OG5_126990	All targets in OG5_126990
Echinococcus multilocularis	dual specificity	Get druggable targets OG5_127901	All targets in OG5_127901
Trypanosoma brucei gambiense	protein kinase, putative	Get druggable targets OG5_126990	All targets in OG5_126990
Toxoplasma gondii	cell-cycle-associated protein kinase CLK, putative	Get druggable targets OG5_126990	All targets in OG5_126990
Candida albicans	Serine/threonine protein kinase	Get druggable targets OG5_126990	All targets in OG5_126990
Loa Loa (eye worm)	jmjC domain-containing protein	Get druggable targets OG5_127917	All targets in OG5_127917
Trypanosoma brucei	kinetoplastid kinetochore protein 19	Get druggable targets OG5_126990	All targets in OG5_126990
Echinococcus granulosus	hypothetical protein	Get druggable targets OG5_126990	All targets in OG5_126990
Schistosoma japonicum	Probable JmjC domain-containing histone demethylation protein 3B, putative	Get druggable targets OG5_127917	All targets in OG5_127917
Cryptosporidium hominis	serine/threonine kinase-1	Get druggable targets OG5_126990	All targets in OG5_126990
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	Get druggable targets OG5_127917	All targets in OG5_127917
Entamoeba histolytica	hypothetical protein	Get druggable targets OG5_127901	All targets in OG5_127901
Brugia malayi	Protein kinase domain containing protein	Get druggable targets OG5_127901	All targets in OG5_127901
Entamoeba histolytica	protein kinase domain containing protein	Get druggable targets OG5_127901	All targets in OG5_127901
Plasmodium falciparum	protein serine/threonine kinase-1	Get druggable targets OG5_126990	All targets in OG5_126990
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_126990	All targets in OG5_126990
Plasmodium knowlesi	serine/threonine kinase-1, putative	Get druggable targets OG5_126990	All targets in OG5_126990
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127901	All targets in OG5_127901
Candida albicans	one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp	Get druggable targets OG5_127917	All targets in OG5_127917
Neospora caninum	hypothetical protein	Get druggable targets OG5_126990	All targets in OG5_126990
Echinococcus granulosus	Transcription factor JmjC domain containing protein	Get druggable targets OG5_127917	All targets in OG5_127917
Loa Loa (eye worm)	CMGC/CLK protein kinase	Get druggable targets OG5_126990	All targets in OG5_126990
Trypanosoma brucei gambiense	serine/threonine-protein kinase, putative,protein kinase, putative	Get druggable targets OG5_127901	All targets in OG5_127901
Leishmania braziliensis	protein kinase, putative	Get druggable targets OG5_126990	All targets in OG5_126990
Echinococcus granulosus	dual specificity protein kinase clk2	Get druggable targets OG5_126990	All targets in OG5_126990
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126990	All targets in OG5_126990
Trypanosoma brucei	CMGC/DYRK protein kinase, putative	Get druggable targets OG5_127901	All targets in OG5_127901
Plasmodium yoelii	protein serine/threonine kinase-1	Get druggable targets OG5_126990	All targets in OG5_126990
Schistosoma mansoni	jumonji domain containing protein	Get druggable targets OG5_127917	All targets in OG5_127917
Leishmania major	serine/threonine-protein kinase, putative,protein kinase, putative	Get druggable targets OG5_127901	All targets in OG5_127901
Leishmania major	protein kinase, putative	Get druggable targets OG5_126990	All targets in OG5_126990
Schistosoma japonicum	expressed protein	Get druggable targets OG5_127917	All targets in OG5_127917
Candida albicans	one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp	Get druggable targets OG5_127917	All targets in OG5_127917
Schistosoma japonicum	expressed protein	Get druggable targets OG5_126990	All targets in OG5_126990
Babesia bovis	protein serine/threonine kinase 1	Get druggable targets OG5_126990	All targets in OG5_126990
Echinococcus multilocularis	jumonji domain containing protein	Get druggable targets OG5_127917	All targets in OG5_127917
Schistosoma japonicum	Serine/threonine-protein kinase minibrain, putative	Get druggable targets OG5_127901	All targets in OG5_127901
Trypanosoma congolense	serine/threonine-protein kinase, putative	Get druggable targets OG5_127901	All targets in OG5_127901
Leishmania mexicana	serine/threonine-protein kinase, putative,protein kinase, putative	Get druggable targets OG5_127901	All targets in OG5_127901
Trypanosoma cruzi	kinetoplastid kinetochore protein 19, putative	Get druggable targets OG5_126990	All targets in OG5_126990
Trypanosoma brucei	kinetoplastid kinetochore protein 10	Get druggable targets OG5_126990	All targets in OG5_126990
Echinococcus granulosus	jumonji domain containing protein	Get druggable targets OG5_127917	All targets in OG5_127917
Trypanosoma congolense	kinetoplastid kinetochore protein, putative	Get druggable targets OG5_126990	All targets in OG5_126990
Plasmodium vivax	serine/threonine kinase-1, putative	Get druggable targets OG5_126990	All targets in OG5_126990
Schistosoma japonicum	JmjC domain-containing histone demethylation protein 3C, putative	Get druggable targets OG5_127917	All targets in OG5_127917
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_127901	All targets in OG5_127901
Trypanosoma congolense	serine/threonine-protein kinase, putative	Get druggable targets OG5_127901	All targets in OG5_127901
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	Get druggable targets OG5_127901	All targets in OG5_127901
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127917	All targets in OG5_127917
Echinococcus granulosus	dual specificity	Get druggable targets OG5_127901	All targets in OG5_127901
Plasmodium berghei	serine/threonine kinase-1, putative	Get druggable targets OG5_126990	All targets in OG5_126990
Plasmodium yoelii	hypothetical protein	Get druggable targets OG5_127917	All targets in OG5_127917
Trichomonas vaginalis	CMGC family protein kinase	Get druggable targets OG5_126990	All targets in OG5_126990
Entamoeba histolytica	protein kinase, putative	Get druggable targets OG5_127901	All targets in OG5_127901
Brugia malayi	Protein kinase domain containing protein	Get druggable targets OG5_126990	All targets in OG5_126990
Leishmania mexicana		Get druggable targets OG5_126990	All targets in OG5_126990
Brugia malayi	jmjC domain containing protein	Get druggable targets OG5_127917	All targets in OG5_127917
Cryptosporidium parvum	serine/threonine kinase-1	Get druggable targets OG5_126990	All targets in OG5_126990
Trypanosoma congolense	kinetoplastid kinetochore protein, putative	Get druggable targets OG5_126990	All targets in OG5_126990
Leishmania braziliensis	serine/threonine-protein kinase, putative,protein kinase, putative	Get druggable targets OG5_127901	All targets in OG5_127901
Leishmania infantum	serine/threonine-protein kinase, putative,protein kinase, putative	Get druggable targets OG5_127901	All targets in OG5_127901
Candida albicans	one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp	Get druggable targets OG5_127917	All targets in OG5_127917
Leishmania mexicana	protein kinase, putative	Get druggable targets OG5_126990	All targets in OG5_126990
Schistosoma japonicum	expressed protein	Get druggable targets OG5_127901	All targets in OG5_127901
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127901	All targets in OG5_127901
Leishmania major	protein kinase, putative	Get druggable targets OG5_126990	All targets in OG5_126990
Loa Loa (eye worm)	CMGC/DYRK/DYRK1 protein kinase	Get druggable targets OG5_127901	All targets in OG5_127901
Schistosoma japonicum	expressed protein	Get druggable targets OG5_127917	All targets in OG5_127917
Trypanosoma congolense	kinetoplastid kinetochore protein 10, putative	Get druggable targets OG5_126990	All targets in OG5_126990
Candida albicans	one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp	Get druggable targets OG5_127917	All targets in OG5_127917
Giardia lamblia	Kinase, CMGC CLK	Get druggable targets OG5_126990	All targets in OG5_126990
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_126990	All targets in OG5_126990
Theileria parva	serine/threonine protein kinase, putative	Get druggable targets OG5_126990	All targets in OG5_126990
Trypanosoma cruzi	kinetoplastid kinetochore protein 10, putative	Get druggable targets OG5_126990	All targets in OG5_126990
Leishmania donovani	serine/threonine-protein kinase, putative	Get druggable targets OG5_127901	All targets in OG5_127901
Echinococcus multilocularis		Get druggable targets OG5_126990	All targets in OG5_126990
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	Get druggable targets OG5_127901	All targets in OG5_127901
Candida albicans	Serine/threonine protein kinase	Get druggable targets OG5_126990	All targets in OG5_126990
Leishmania infantum	protein kinase, putative	Get druggable targets OG5_126990	All targets in OG5_126990
Schistosoma japonicum	Serine/threonine-protein kinase Doa, putative	Get druggable targets OG5_126990	All targets in OG5_126990

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
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0097	0.1025	0.5
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.0016	0.0016
Loa Loa (eye worm)	hypothetical protein	0.0575	1	1
Onchocerca volvulus		0.0097	0.1025	0.5
Echinococcus multilocularis	para nitrobenzyl esterase	0.0097	0.1025	0.1025
Entamoeba histolytica	protein kinase domain containing protein	0.0108	0.1234	1
Plasmodium vivax	serine/threonine kinase-1, putative	0.0074	0.0581	0.5
Brugia malayi	Carboxylesterase family protein	0.0097	0.1025	0.1025
Loa Loa (eye worm)	hypothetical protein	0.0575	1	1
Trypanosoma brucei	CMGC/DYRK protein kinase, putative	0.0108	0.1234	1
Loa Loa (eye worm)	acetylcholinesterase 1	0.0575	1	1
Loa Loa (eye worm)	CMGC/DYRK/DYRK1 protein kinase	0.0108	0.1234	0.1234
Echinococcus multilocularis	dual specificity	0.0108	0.1234	0.1234
Loa Loa (eye worm)	hypothetical protein	0.0097	0.1025	0.1025
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0097	0.1025	0.1025
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.0016	0.0016
Echinococcus multilocularis	neuroligin	0.0097	0.1025	0.1025
Echinococcus granulosus	acetylcholinesterase	0.0575	1	1
Brugia malayi	Carboxylesterase family protein	0.0097	0.1025	0.1025
Echinococcus multilocularis	dual specificity protein kinase clk2	0.0074	0.0581	0.0581
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0115	0.1365	0.1365
Onchocerca volvulus		0.0097	0.1025	0.5
Echinococcus multilocularis		0.0072	0.056	0.056
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.0108	0.1234	1
Brugia malayi	Protein kinase domain containing protein	0.0108	0.1234	0.1234
Brugia malayi	hypothetical protein	0.0043	0.0016	0.0016
Onchocerca volvulus		0.0097	0.1025	0.5
Schistosoma mansoni	gliotactin	0.0097	0.1025	0.1025
Echinococcus granulosus	hypothetical protein	0.0072	0.056	0.056
Plasmodium falciparum	protein serine/threonine kinase-1	0.0074	0.0581	0.5
Entamoeba histolytica	protein kinase, putative	0.0108	0.1234	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0097	0.1025	0.1025
Brugia malayi	jmjC domain containing protein	0.0115	0.1365	0.1365
Schistosoma mansoni	serine/threonine protein kinase	0.0074	0.0581	0.0581
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0097	0.1025	1
Onchocerca volvulus		0.0097	0.1025	0.5
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0097	0.1025	0.1025
Schistosoma mansoni	serine/threonine protein kinase	0.0074	0.0581	0.0581
Loa Loa (eye worm)	jmjC domain-containing protein	0.0073	0.0565	0.0565
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0097	0.1025	0.5
Echinococcus granulosus	acetylcholinesterase	0.0575	1	1
Echinococcus granulosus	neuroligin	0.0097	0.1025	0.1025
Echinococcus multilocularis	carboxylesterase 5A	0.0575	1	1
Entamoeba histolytica	protein kinase, putative	0.0108	0.1234	1
Loa Loa (eye worm)	carboxylesterase	0.0097	0.1025	0.1025
Loa Loa (eye worm)	hypothetical protein	0.0072	0.056	0.056
Giardia lamblia	Kinase, CMGC CLK	0.0074	0.0581	0.5
Loa Loa (eye worm)	carboxylesterase	0.0097	0.1025	0.1025
Brugia malayi	Carboxylesterase family protein	0.0097	0.1025	0.1025
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0097	0.1025	0.1025
Loa Loa (eye worm)	hypothetical protein	0.0097	0.1025	0.1025
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0097	0.1025	0.1025
Loa Loa (eye worm)	hypothetical protein	0.0107	0.1213	0.1213
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0115	0.1365	0.1365
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0097	0.1025	0.5
Schistosoma mansoni	jumonji domain containing protein	0.0092	0.092	0.092
Echinococcus granulosus	jumonji domain containing protein	0.0049	0.012	0.012
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.0016	0.0016
Brugia malayi	hypothetical protein	0.0097	0.1025	0.1025
Loa Loa (eye worm)	hypothetical protein	0.0097	0.1025	0.1025
Echinococcus multilocularis	jumonji domain containing protein	0.0049	0.012	0.012
Echinococcus multilocularis	acetylcholinesterase	0.0575	1	1
Brugia malayi	Carboxylesterase family protein	0.0575	1	1
Echinococcus granulosus	dual specificity protein kinase clk2	0.0074	0.0581	0.0581
Schistosoma mansoni	serine/threonine protein kinase	0.0108	0.1234	0.1234
Loa Loa (eye worm)	hypothetical protein	0.0097	0.1025	0.1025
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0575	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0097	0.1025	0.1025
Trichomonas vaginalis	spcc417.12 protein, putative	0.0097	0.1025	1
Echinococcus granulosus	BC026374 protein S09 family	0.0097	0.1025	0.1025
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.0108	0.1234	1
Loa Loa (eye worm)	carboxylesterase	0.0575	1	1
Loa Loa (eye worm)	hypothetical protein	0.0097	0.1025	0.1025
Mycobacterium ulcerans	carboxylesterase, LipT	0.0097	0.1025	0.5
Leishmania major	serine/threonine-protein kinase, putative,protein kinase, putative	0.0108	0.1234	1
Onchocerca volvulus		0.0097	0.1025	0.5
Loa Loa (eye worm)	hypothetical protein	0.0097	0.1025	0.1025
Echinococcus granulosus	dual specificity	0.0108	0.1234	0.1234
Brugia malayi	Protein kinase domain containing protein	0.0074	0.0581	0.0581
Echinococcus multilocularis	acetylcholinesterase	0.0575	1	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.0333	0.0333
Schistosoma mansoni	acetylcholinesterase	0.0097	0.1025	0.1025
Loa Loa (eye worm)	hypothetical protein	0.0097	0.1025	0.1025
Loa Loa (eye worm)	CMGC/CLK protein kinase	0.0074	0.0581	0.0581
Loa Loa (eye worm)	hypothetical protein	0.0107	0.1213	0.1213
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0097	0.1025	0.1025
Echinococcus granulosus	para nitrobenzyl esterase	0.0097	0.1025	0.1025
Brugia malayi	Carboxylesterase family protein	0.0097	0.1025	0.1025
Schistosoma mansoni	BC026374 protein (S09 family)	0.0097	0.1025	0.1025
Toxoplasma gondii	cell-cycle-associated protein kinase CLK, putative	0.0074	0.0581	0.5
Entamoeba histolytica	hypothetical protein	0.0108	0.1234	1
Schistosoma mansoni	hypothetical protein	0.0043	0.0016	0.0016
Echinococcus granulosus	carboxylesterase 5A	0.0575	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	1.636 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (functional)	3.9811 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402]	ChEMBL.	No reference
Potency (functional)	9.2314 uM	PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay): SAR round 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1379, AID1770, AID1983, AID1997, AID2710, AID488872, AID488883, AID488887, AID504421, AID504424, AID504427, AID504428, AID504429, AID504430]	ChEMBL.	No reference
Potency (functional)	18.4191 uM	PUBCHEM_BIOASSAY: Assay for Inhibitors of Dual-Specificity Tyrosine-(Y)-Phosphorylation Regulated Kinase 1A (Kinase-Glo assay): round 2 SAR. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1770, AID1970, AID2705, AID488872]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory)	ChEMBL.	No reference

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: CHEMBL1712576

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1497157