TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 428.544 | Formula: C23H28N2O4S
H donors: 1 H acceptors: 3 LogP: 3.29 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1ccc(cc1)OCCCN1CC[C@@H](C1)NS(=O)(=O)c1ccccc1)C1CC1
InChi: 1S/C23H28N2O4S/c26-23(18-7-8-18)19-9-11-21(12-10-19)29-16-4-14-25-15-13-20(17-25)24-30(27,28)22-5-2-1-3-6-22/h1-3,5-6,9-12,18,20,24H,4,7-8,13-17H2/t20-/m0/s1
InChiKey: INULYJUFVOFQOR-FQEVSTJZSA-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
Rattus norvegicus	Histamine H3 receptor	Starlite/ChEMBL	References
Homo sapiens	histamine receptor H2	Starlite/ChEMBL	References
Homo sapiens	histamine receptor H1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	amine GPCR	Get druggable targets OG5_128924	All targets in OG5_128924
Schistosoma japonicum	Alpha-1D adrenergic receptor, putative	Get druggable targets OG5_128924	All targets in OG5_128924
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Get druggable targets OG5_128924	All targets in OG5_128924

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	biogenic amine 5HT receptor	Histamine H3 receptor	445 aa	405 aa	25.2 %
Loa Loa (eye worm)	hypothetical protein	Histamine H3 receptor	445 aa	384 aa	22.4 %
Brugia malayi	hypothetical protein	histamine receptor H2	397 aa	333 aa	23.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma cruzi	cysteine peptidase, putative	0.0147	0.1175	0.1173
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0039	0.0175	0.1639
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0134	0.1057	0.1056
Leishmania major	cathepsin L-like protease	0.0147	0.1175	0.1108
Brugia malayi	AMP-binding enzyme family protein	0.0028	0.0075	0.0074
Onchocerca volvulus		0.0039	0.0175	1
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0122	0.0943	0.0943
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0147	0.1175	0.1173
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.1101	1	1
Leishmania major	cysteine peptidase A (CPA)	0.0039	0.0175	0.01
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0039	0.0175	0.0164
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0135	0.1069	0.1069
Echinococcus multilocularis	isocitrate dehydrogenase (NAD) subunit	0.0134	0.1055	0.1053
Brugia malayi	Cathepsin L-like precursor	0.0026	0.0057	0.0055
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0039	0.0175	0.0173
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0147	0.1175	0.1173
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0028	0.0075	0.0075
Echinococcus multilocularis	isocitrate dehydrogenase	0.1101	1	1
Loa Loa (eye worm)	ctsf protein	0.0039	0.0175	0.0164
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.1101	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0039	0.0175	0.1639
Loa Loa (eye worm)	glutathione reductase	0.0053	0.0312	0.0301
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0028	0.0075	0.0698
Mycobacterium ulcerans	3-isopropylmalate dehydrogenase	0.0134	0.1055	1
Loa Loa (eye worm)	thioredoxin reductase	0.0053	0.0312	0.0301
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0028	0.0075	0.0622
Leishmania major	cathepsin L-like protease	0.0039	0.0175	0.01
Brugia malayi	Isocitrate dehydrogenase subunit gamma, mitochondrial precursor	0.0134	0.1055	0.1053
Onchocerca volvulus		0.0039	0.0175	1
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0135	0.1069	0.1069
Brugia malayi	AMP-binding enzyme family protein	0.0028	0.0075	0.0074
Brugia malayi	Cathepsin L-like precursor	0.0026	0.0057	0.0055
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0039	0.0175	0.1639
Schistosoma mansoni	Isocitrate dehydrogenase [NAD] subunit gamma mitochondrial	0.0134	0.1055	0.1053
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0039	0.0175	0.0173
Brugia malayi	Cathepsin L-like precursor	0.0039	0.0175	0.0173
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0039	0.0175	0.1639
Echinococcus multilocularis	cysteine protease	0.0039	0.0175	0.0173
Schistosoma mansoni	cathepsin F (C01 family)	0.0039	0.0175	0.0173
Toxoplasma gondii	thioredoxin reductase	0.0053	0.0312	0.0139
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0039	0.0175	0.1639
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.1101	1	1
Brugia malayi	Cathepsin L-like precursor	0.0039	0.0175	0.0173
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.1101	1	1
Plasmodium vivax	vivapain-2	0.0039	0.0175	0.0173
Schistosoma mansoni	isocitrate dehydrogenase	0.0134	0.1055	0.1053
Echinococcus multilocularis	cathepsin L cysteine protease	0.0039	0.0175	0.0173
Brugia malayi	Cathepsin L-like precursor	0.0039	0.0175	0.0173
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0021	0.001	0.001
Trypanosoma cruzi	cruzipain precursor, putative	0.0147	0.1175	0.1173
Echinococcus granulosus	cathepsin l1	0.0026	0.0057	0.0055
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0039	0.0175	0.1639
Wolbachia endosymbiont of Brugia malayi	isocitrate dehydrogenase	0.0134	0.1055	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0039	0.0175	0.1639
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.0075	0.0622
Mycobacterium leprae	PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH)	0.0134	0.1055	0.9862
Leishmania major	cathepsin L-like protease	0.0039	0.0175	0.01
Trypanosoma cruzi	trypanothione reductase, putative	0.0053	0.0312	0.031
Brugia malayi	isocitrate dehydrogenase [NAD] subunit alpha, mitochondrial	0.0134	0.1055	0.1053
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0135	0.1069	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0175	0.0164
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0039	0.0175	0.1639
Mycobacterium tuberculosis	Probable dehydrogenase	0.0122	0.0943	0.0943
Echinococcus granulosus	thioredoxin glutathione reductase	0.0053	0.0312	0.031
Trypanosoma cruzi	cysteine peptidase, putative	0.0147	0.1175	0.1173
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0039	0.0175	0.1639
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0039	0.0175	0.0164
Onchocerca volvulus	Cathepsin L homolog	0.0039	0.0175	1
Entamoeba histolytica	tartrate dehydrogenase, putative	0.0134	0.1055	1
Brugia malayi	Probable isocitrate dehydrogenase	0.0134	0.1055	0.1053
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0028	0.0075	0.0622
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0122	0.0943	0.0943
Entamoeba histolytica	cysteine protease, putative	0.0039	0.0175	0.1639
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0057	0.0046
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.1101	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0147	0.1175	0.1173
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0028	0.0075	0.0075
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0039	0.0175	0.1639
Brugia malayi	Cathepsin L-like precursor	0.0039	0.0175	0.0173
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0122	0.0943	0.0943
Trichomonas vaginalis	isocitrate dehydrogenase, putative	0.0134	0.1055	1
Plasmodium vivax	vivapain-2	0.0039	0.0175	0.0173
Entamoeba histolytica	cysteine proteinase, putative	0.0026	0.0057	0.0522
Trypanosoma cruzi	major cysteine proteinase, putative	0.0115	0.0885	0.0883
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0147	0.1175	0.1173
Echinococcus multilocularis	cysteine protease	0.0039	0.0175	0.0173
Leishmania major	cathepsin L-like protease	0.0147	0.1175	0.1108
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0147	0.1175	0.1173
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0075	0.0065
Plasmodium vivax	thioredoxin reductase, putative	0.0053	0.0312	0.031
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0039	0.0175	0.1639
Plasmodium vivax	glutathione reductase, putative	0.0053	0.0312	0.031
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0053	0.0312	0.031
Toxoplasma gondii	isocitrate dehydrogenase	0.1101	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0057	0.0522
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0039	0.0175	0.1639
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0039	0.0175	0.1639
Brugia malayi	cathepsin L-like precursor	0.0026	0.0057	0.0055
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.1101	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0057	0.0522
Leishmania major	cathepsin L-like protease	0.0039	0.0175	0.01
Trypanosoma cruzi	cysteine peptidase, putative	0.0147	0.1175	0.1173
Brugia malayi	Papain family cysteine protease containing protein	0.0039	0.0175	0.0173
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0039	0.0175	0.1639
Mycobacterium ulcerans	hypothetical protein	0.0028	0.0075	0.0622
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0039	0.0175	0.1639
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0028	0.0075	0.0622
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0039	0.0175	0.1639
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0021	0.001	0.5
Loa Loa (eye worm)	cysteine protease	0.0039	0.0175	0.0164
Toxoplasma gondii	isocitrate dehydrogenase	0.1101	1	1
Mycobacterium tuberculosis	Probable 3-isopropylmalate dehydrogenase LeuB (beta-IPM dehydrogenase) (IMDH) (3-IPM-DH)	0.0134	0.1055	0.1055
Brugia malayi	Cathepsin L-like precursor	0.0039	0.0175	0.0173
Brugia malayi	glutathione reductase	0.0053	0.0312	0.031
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0028	0.0075	0.0698
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0147	0.1175	0.1173
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0057	0.0046
Mycobacterium tuberculosis	Probable oxidoreductase	0.0135	0.1069	0.1069
Entamoeba histolytica	cysteine proteinase, putative	0.0039	0.0175	0.1639
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.1101	1	1
Onchocerca volvulus	Cathepsin L homolog	0.0039	0.0175	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0147	0.1175	0.1173
Leishmania major	cathepsin L-like protease	0.0147	0.1175	0.1108
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0039	0.0175	0.0173
Brugia malayi	AMP-binding enzyme family protein	0.0028	0.0075	0.0074
Loa Loa (eye worm)	isocitrate dehydrogenase gamma subunit	0.0134	0.1055	0.1046
Plasmodium vivax	acyl-CoA synthetase, putative	0.0021	0.001	0.0009
Schistosoma mansoni	cathepsin F (C01 family)	0.0039	0.0175	0.0173
Trypanosoma cruzi	cysteine peptidase, putative	0.0039	0.0175	0.0173
Schistosoma mansoni	unc-13 (munc13)	0.0134	0.1055	0.1053
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0039	0.0175	0.0173
Schistosoma mansoni	amine GPCR	0.0209	0.1747	0.1745
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0147	0.1175	0.1173
Onchocerca volvulus		0.0039	0.0175	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.1101	1	1
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.1101	1	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0057	0.0046
Leishmania major	cathepsin L-like protease	0.0039	0.0175	0.01
Plasmodium falciparum	thioredoxin reductase	0.0053	0.0312	0.031
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0039	0.0175	0.1639
Leishmania major	isocitrate dehydrogenase, putative	0.0134	0.1055	0.0987
Brugia malayi	Cathepsin L-like precursor	0.0039	0.0175	0.0173
Leishmania major	cathepsin L-like protease	0.0039	0.0175	0.01
Loa Loa (eye worm)	hypothetical protein	0.0134	0.1055	0.1046
Loa Loa (eye worm)	isocitrate dehydrogenase	0.1101	1	1
Onchocerca volvulus		0.0039	0.0175	1
Onchocerca volvulus		0.0039	0.0175	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0039	0.0175	0.1639
Loa Loa (eye worm)	fibroinase	0.0039	0.0175	0.0164
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.1101	1	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0028	0.0075	0.0622
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.0075	0.0622
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0039	0.0175	0.1639
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0147	0.1175	0.1173
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0039	0.0175	0.1639
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0075	0.0065
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0039	0.0175	0.1639
Onchocerca volvulus		0.0028	0.0075	0.1577
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0053	0.0312	0.0312
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0039	0.0175	0.0173
Brugia malayi	isocitrate dehydrogenase [NAD] subunit beta, mitochondrial	0.0134	0.1055	0.1053
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0147	0.1175	0.1173
Echinococcus multilocularis	isocitrate dehydrogenase (NAD+)	0.0134	0.1055	0.1053
Brugia malayi	Thioredoxin reductase	0.0053	0.0312	0.031
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.1101	1	1
Onchocerca volvulus		0.0039	0.0175	1
Onchocerca volvulus		0.0039	0.0175	1
Echinococcus granulosus	isocitrate dehydrogenase NAD subunit	0.0134	0.1055	0.1053
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0075	0.0065
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.1101	1	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.0075	0.0622
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0039	0.0175	0.0173
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.1101	1	1
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.1101	1	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0026	0.0057	0.0055
Mycobacterium tuberculosis	Probable reductase	0.0122	0.0943	0.0943
Onchocerca volvulus	Cathepsin F homolog	0.0039	0.0175	1
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0122	0.0943	0.0943
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0039	0.0175	0.1639
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0147	0.1175	0.1173
Entamoeba histolytica	cysteine proteinase, putative	0.0039	0.0175	0.1639
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0039	0.0175	0.1639
Schistosoma mansoni	cathepsin F (C01 family)	0.0026	0.0057	0.0055
Echinococcus granulosus	isocitrate dehydrogenase NAD	0.0134	0.1055	0.1053
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0122	0.0943	0.8737
Echinococcus multilocularis	cathepsin L cysteine protease	0.0039	0.0175	0.0173
Trypanosoma brucei	trypanothione reductase	0.0053	0.0312	0.031
Leishmania major	trypanothione reductase	0.0053	0.0312	0.0238
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0039	0.0175	0.0173
Echinococcus granulosus	cathepsin l1	0.0039	0.0175	0.0173
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0039	0.0175	0.1639
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0039	0.0175	0.1639
Brugia malayi	Isocitrate dehydrogenase	0.1101	1	1
Entamoeba histolytica	acyl-coA synthetase, putative	0.0028	0.0075	0.0698
Plasmodium falciparum	glutathione reductase	0.0053	0.0312	0.031
Brugia malayi	Probable isocitrate dehydrogenase	0.0134	0.1055	0.1053
Plasmodium falciparum	acyl-CoA synthetase	0.0021	0.001	0.0009

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 3 nM	Binding affinity against rat histamine H3 receptor	ChEMBL.	12372500
Ki (binding)	= 3 nM	Binding affinity against rat histamine H3 receptor	ChEMBL.	12372500
Ki (binding)	= 1200 nM	Binding affinity to the human Histamine H2 receptor	ChEMBL.	12372500
Ki (binding)	= 1200 nM	Binding affinity to the human Histamine H2 receptor	ChEMBL.	12372500
Ki (binding)	= 9100 nM	Binding affinity to the human Histamine H1 receptor	ChEMBL.	12372500
Ki (binding)	= 9100 nM	Binding affinity to the human Histamine H1 receptor	ChEMBL.	12372500

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: CHEMBL101691

Bibliographic References

1 literature reference was collected for this gene.

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

Detailed information for compound 171406