TDR Targets

Basic information

Technical information

TDR Targets ID: 583941
Name: 7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-b enzodiazepin-2-imine; (1-methylquinuclidin-1- ium-3-yl) 2-hydroxy-2,2-diphenyl-acetate; bro mide
MW: 732.106 | Formula: C38H40BrClN4O4
H donors: 2 H acceptors: 3 LogP: 7.02 Rotable bonds: 6
Rule of 5 violations (Lipinski): 2
SMILES: O=C(C(c1ccccc1)(c1ccccc1)O)OC1C[N+]2(C)CCC1CC2.CN=C1CN(O)C(=c2c(=N1)ccc(c2)Cl)c1ccccc1.[Br-]
InChi: 1S/C22H26NO3.C16H14ClN3O.BrH/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19;1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15;/h2-11,17,20,25H,12-16H2,1H3;2-9,21H,10H2,1H3;1H/q+1;;/p-1/b;18-15-;
InChiKey: DEFSGBLCSDNASK-JVLGUVDPSA-M

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

7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine; 2-hydroxy-2,2-diphenylacetic acid (1-methyl-3-quinuclidin-1-iumyl) ester; bromide
7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine; (1-methyl-1-azoniabicyclo[2.2.2]octan-8-yl) 2-hydroxy-2,2-diphenyl-ethanoate; bromide
(7-chloro-4-hydroxy-5-phenyl-3H-1,4-benzodiazepin-2-ylidene)-methyl-amine; 2-hydroxy-2,2-diphenyl-acetic acid (1-methylquinuclidin-1-ium-3-yl) ester; bromide
7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine; (1-methyl-1-azoniabicyclo[2.2.2]octan-8-yl) 2-hydroxy-2,2-diphenylacetate; bromide
chlordiazepoxide-clidinium combination

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.1477	0.2559
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0822	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0074	0.2605	1
Mycobacterium ulcerans	beta-lactamase	0.0036	0.0822	0.276
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0822	0.1303
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0036	0.0822	0.1303
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0822	0.1303
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.1339	0.1662
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1724	0.3031
Mycobacterium tuberculosis	Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0022	0.0142	0.0142
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0074	0.2605	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0822	0.1303
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0822	0.1303
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.1339	0.1662
Mycobacterium ulcerans	lipase LipD	0.0036	0.0822	0.276
Echinococcus multilocularis	tar DNA binding protein	0.0133	0.5359	0.7243
Schistosoma mansoni	tar DNA-binding protein	0.0133	0.5359	0.7243
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0822	0.1303
Loa Loa (eye worm)	RNA binding protein	0.0133	0.5359	1
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0731	0.1128
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0056	0.1724	0.1724
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0822	0.0944
Schistosoma mansoni	tar DNA-binding protein	0.0133	0.5359	0.7243
Mycobacterium tuberculosis	Probable hydrolase	0.0036	0.0822	0.0822
Plasmodium falciparum	acyl-CoA synthetase	0.0056	0.1724	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0074	0.2605	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.1477	0.2559
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0822	1
Loa Loa (eye worm)	beta-lactamase	0.0036	0.0822	0.1303
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0074	0.2605	1
Schistosoma mansoni	hypothetical protein	0.0176	0.7344	1
Schistosoma mansoni	hypothetical protein	0.0034	0.0731	0.0817
Brugia malayi	beta-lactamase family protein	0.0036	0.0822	0.1303
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0036	0.0822	0.1303
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0731	0.1128
Schistosoma mansoni	hypothetical protein	0.0176	0.7344	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0053	0.1581	0.1581
Mycobacterium tuberculosis	Peptide synthetase MbtE (peptide synthase)	0.0022	0.0142	0.0142
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0047	0.1339	0.2294
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0036	0.0822	0.0944
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0022	0.0142	0.0142
Schistosoma mansoni	tar DNA-binding protein	0.0133	0.5359	0.7243
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0133	0.5359	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0074	0.2605	1
Mycobacterium tuberculosis	Probable esterase LipL	0.0036	0.0822	0.0822
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0074	0.2605	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0822	0.1303
Loa Loa (eye worm)	hypothetical protein	0.005	0.1477	0.2559
Mycobacterium tuberculosis	Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase	0.0022	0.0142	0.0142
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0053	0.1581	0.1581
Brugia malayi	AMP-binding enzyme family protein	0.0074	0.2605	0.4721
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0074	0.2605	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.0036	0.0822	0.0944
Loa Loa (eye worm)	TAR-binding protein	0.0133	0.5359	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0074	0.2605	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0074	0.2605	0.2605
Mycobacterium tuberculosis	Probable lipase LipD	0.0036	0.0822	0.0822
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.1339	0.1662
Echinococcus multilocularis	geminin	0.0176	0.7344	1
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0036	0.0822	0.0822
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0822	0.0944
Mycobacterium leprae	conserved hypothetical protein	0.0036	0.0822	0.276
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0822	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0074	0.2605	1
Brugia malayi	RNA recognition motif domain containing protein	0.0133	0.5359	1
Echinococcus granulosus	geminin	0.0176	0.7344	1
Trypanosoma brucei	hypothetical protein, conserved	0.0036	0.0822	1
Leishmania major	hypothetical protein, conserved	0.0036	0.0822	0.276
Onchocerca volvulus		0.0036	0.0822	0.276
Mycobacterium ulcerans	hypothetical protein	0.0074	0.2605	1
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0074	0.2605	0.2605
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0022	0.0142	0.0142
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0074	0.2605	1
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0822	0.0822
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.1477	0.2559
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.1339	0.1662
Mycobacterium tuberculosis	Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase)	0.0022	0.0142	0.0142
Toxoplasma gondii	ABC1 family protein	0.0036	0.0822	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0074	0.2605	1
Brugia malayi	TAR-binding protein	0.0133	0.5359	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.1339	0.1662
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1724	0.3031
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1724	0.3031
Mycobacterium ulcerans	hypothetical protein	0.0036	0.0822	0.276
Onchocerca volvulus		0.0074	0.2605	1
Mycobacterium tuberculosis	Probable peptide synthetase Nrp (peptide synthase)	0.0022	0.0142	0.0142
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0822	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.1339	0.1662
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0036	0.0822	0.0822
Mycobacterium tuberculosis	Peptide synthetase MbtF (peptide synthase)	0.0022	0.0142	0.0142
Mycobacterium ulcerans	acyl-CoA synthetase	0.0074	0.2605	1
Onchocerca volvulus		0.0036	0.0822	0.276
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0056	0.1724	0.6421
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0053	0.1581	0.1581
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0822	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0047	0.1339	0.2294
Trichomonas vaginalis	esterase, putative	0.0036	0.0822	1
Brugia malayi	AMP-binding enzyme family protein	0.0074	0.2605	0.4721
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0822	0.0822
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1724	0.3031
Schistosoma mansoni	tar DNA-binding protein	0.0133	0.5359	0.7243
Brugia malayi	RNA binding protein	0.0133	0.5359	1
Mycobacterium ulcerans	esterase/lipase LipP	0.0036	0.0822	0.276
Brugia malayi	beta-lactamase	0.0036	0.0822	0.1303
Mycobacterium tuberculosis	Probable lipase LipE	0.0036	0.0822	0.0822
Brugia malayi	beta-lactamase family protein	0.0036	0.0822	0.1303
Plasmodium vivax	acyl-CoA synthetase, putative	0.0056	0.1724	1
Mycobacterium leprae	Probable lipase LipE	0.0036	0.0822	0.276
Mycobacterium tuberculosis	P-hydroxybenzoyl-AMP ligase FadD22	0.0022	0.0142	0.0142
Loa Loa (eye worm)	hypothetical protein	0.0074	0.2605	0.4721
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0056	0.1724	0.5
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0822	0.0822
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0053	0.1581	0.1581
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0036	0.0822	0.276
Brugia malayi	AMP-binding enzyme family protein	0.0074	0.2605	0.4721
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0822	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0822	1
Echinococcus granulosus	tar DNA binding protein	0.0133	0.5359	0.7243
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0074	0.2605	1
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1724	0.3031
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0022	0.0142	0.0142
Onchocerca volvulus		0.0036	0.0822	0.276
Loa Loa (eye worm)	hypothetical protein	0.0074	0.2605	0.4721
Schistosoma mansoni	tar DNA-binding protein	0.0133	0.5359	0.7243
Loa Loa (eye worm)	hypothetical protein	0.0074	0.2605	0.4721
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0036	0.0822	0.0822
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0022	0.0142	0.0142
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0074	0.2605	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.1339	0.1662
Plasmodium vivax	hypothetical protein, conserved	0.0036	0.0822	0.4298
Entamoeba histolytica	acyl-coA synthetase, putative	0.0074	0.2605	1

Activities

No activities found for this compound.

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

Search by CAS
PubChem: 3080646

Bibliographic References

No literature references available for this target.

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Detailed information for compound 583941