TDR Targets

Basic information

Technical information

TDR Targets ID: 343784
Name: 3-[[5-(1-adamantyloxymethyl)-2-(1-bicyclo[2.2 .2]octanyl)-1H-imidazole-4-carbonyl]amino]ben zoic acid
MW: 503.632 | Formula: C30H37N3O4
H donors: 3 H acceptors: 4 LogP: 5.71 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: O=C(c1[nH]c(nc1COC12CC3CC(C2)CC(C1)C3)C12CCC(CC1)CC2)Nc1cccc(c1)C(=O)O
InChi: 1S/C30H37N3O4/c34-26(31-23-3-1-2-22(13-23)27(35)36)25-24(32-28(33-25)29-7-4-18(5-8-29)6-9-29)17-37-30-14-19-10-20(15-30)12-21(11-19)16-30/h1-3,13,18-21H,4-12,14-17H2,(H,31,34)(H,32,33)(H,35,36)
InChiKey: KLDWQAKTWGNFLF-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

3-[[[5-(1-adamantyloxymethyl)-2-(1-bicyclo[2.2.2]octanyl)-1H-imidazol-4-yl]-oxomethyl]amino]benzoic acid
3-[[5-(1-adamantyloxymethyl)-2-(1-bicyclo[2.2.2]octanyl)-1H-imidazol-4-yl]carbonylamino]benzoic acid

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Cavia porcellus	Cholecystokinin A receptor	Starlite/ChEMBL	References
Mus musculus	cholecystokinin B receptor	Starlite/ChEMBL	References
Rattus norvegicus	Cholecystokinin B receptor	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	sulfakinin receptor protein	Get druggable targets OG5_132882	All targets in OG5_132882
Brugia malayi	hypothetical protein	Get druggable targets OG5_132882	All targets in OG5_132882
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132882	All targets in OG5_132882

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus multilocularis	serotonin receptor	Cholecystokinin A receptor	430 aa	427 aa	23.7 %
Schistosoma japonicum	IPR000276,Rhodopsin-like GPCR superfamily,domain-containing	Cholecystokinin A receptor	430 aa	383 aa	22.7 %
Onchocerca volvulus	Forkhead box protein biniou homolog	Cholecystokinin A receptor	430 aa	353 aa	22.1 %
Schistosoma japonicum	FMRFamide receptor, putative	Cholecystokinin A receptor	430 aa	364 aa	22.8 %
Onchocerca volvulus		Cholecystokinin A receptor	430 aa	377 aa	22.3 %
Schistosoma japonicum	ko:K04145 dopamine receptor D2, putative	Cholecystokinin A receptor	430 aa	395 aa	24.8 %
Echinococcus multilocularis	neuropeptides capa receptor	Cholecystokinin A receptor	430 aa	414 aa	19.8 %
Echinococcus granulosus	biogenic amine 5HT receptor	Cholecystokinin A receptor	430 aa	428 aa	23.6 %
Onchocerca volvulus	Phospholipase d-related homolog	Cholecystokinin A receptor	430 aa	359 aa	20.9 %
Onchocerca volvulus		Cholecystokinin A receptor	430 aa	410 aa	25.4 %
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	Cholecystokinin A receptor	430 aa	384 aa	21.4 %
Echinococcus multilocularis	g protein coupled receptor	Cholecystokinin A receptor	430 aa	414 aa	23.4 %
Echinococcus granulosus	rhodopsin orphan GPCR	Cholecystokinin A receptor	430 aa	363 aa	19.6 %
Echinococcus multilocularis	orexin receptor type 2	Cholecystokinin A receptor	430 aa	381 aa	23.6 %
Echinococcus granulosus	dro:myosuppressin receptor	Cholecystokinin A receptor	430 aa	369 aa	23.0 %
Schistosoma mansoni	amine GPCR	Cholecystokinin A receptor	430 aa	409 aa	24.7 %
Echinococcus granulosus	orexin receptor type 2	Cholecystokinin A receptor	430 aa	383 aa	23.2 %
Echinococcus multilocularis	dro:myosuppressin receptor	Cholecystokinin A receptor	430 aa	369 aa	23.0 %
Schistosoma japonicum	IPR000276,Rhodopsin-like GPCR superfamily,domain-containing	Cholecystokinin A receptor	430 aa	382 aa	25.1 %
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Cholecystokinin A receptor	430 aa	356 aa	27.5 %
Echinococcus multilocularis	rhodopsin orphan GPCR	Cholecystokinin A receptor	430 aa	363 aa	19.3 %
Echinococcus multilocularis	g protein coupled receptor	Cholecystokinin A receptor	430 aa	405 aa	24.2 %
Echinococcus granulosus	g protein coupled receptor	Cholecystokinin A receptor	430 aa	398 aa	23.9 %
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Cholecystokinin A receptor	430 aa	373 aa	27.3 %
Echinococcus granulosus	g protein coupled receptor	Cholecystokinin A receptor	430 aa	415 aa	23.1 %
Loa Loa (eye worm)	hypothetical protein	Cholecystokinin B receptor	452 aa	389 aa	31.4 %
Schistosoma mansoni	peptide (FMRFamide/neurokinin-3)-like receptor	Cholecystokinin A receptor	430 aa	381 aa	21.5 %
Schistosoma japonicum	ko:K04136 adrenergic receptor, alpha 1b, putative	Cholecystokinin A receptor	430 aa	375 aa	26.4 %
Onchocerca volvulus	Mitochondrial inner membrane protein homolog	Cholecystokinin A receptor	430 aa	363 aa	24.5 %
Schistosoma mansoni	biogenic amine (5HT) receptor	Cholecystokinin A receptor	430 aa	373 aa	28.4 %
Schistosoma mansoni	rhodopsin-like orphan GPCR	Cholecystokinin A receptor	430 aa	378 aa	23.8 %
Schistosoma japonicum	ko:K04207 neuropeptide Y receptor Y5, putative	Cholecystokinin A receptor	430 aa	402 aa	26.1 %
Onchocerca volvulus		Cholecystokinin A receptor	430 aa	397 aa	29.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0039	0.0021	0.0021
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.0526	0.2156	0.5545
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0039	0.0021	0.0021
Schistosoma mansoni	hypothetical protein	0.0903	0.3808	0.9835
Loa Loa (eye worm)	hypothetical protein	0.0528	0.2166	0.3277
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0035	0.0005	0.0005
Loa Loa (eye worm)	hypothetical protein	0.0637	0.2642	0.3998
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0431	0.1739	0.263
Loa Loa (eye worm)	matrix metalloproteinase	0.0637	0.2642	0.3998
Echinococcus granulosus	carbonic anhydrase	0.0431	0.1739	0.1739
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0917	0.3872	1
Trypanosoma brucei	carbonic anhydrase-like protein	0.0917	0.3872	0.5
Echinococcus multilocularis	carbonic anhydrase	0.0431	0.1739	0.1739
Echinococcus granulosus	tyrosine protein kinase Blk	0.0035	0.0005	0.0005
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.0637	0.2642	0.6805
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0039	0.0021	0.0021
Loa Loa (eye worm)	carbonic anhydrase 3	0.0917	0.3872	0.5863
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0431	0.1739	0.263
Schistosoma mansoni	carbonic anhydrase-related	0.0431	0.1739	0.4462
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0039	0.0021	0.0021
Echinococcus granulosus	carbonic anhydrase	0.0431	0.1739	0.1739
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0039	0.0021	0.0021
Mycobacterium ulcerans	hydrolase	0.0775	0.325	0.5
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0039	0.0021	0.0021
Toxoplasma gondii	hypothetical protein	0.0431	0.1739	0.5
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.0775	0.325	0.4921
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0431	0.1739	0.263
Brugia malayi	Matrixin family protein	0.0637	0.2642	0.3998
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0039	0.0021	0.0021
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0431	0.1739	0.263
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0039	0.0021	0.0021
Echinococcus granulosus	carbonic anhydrase II	0.0917	0.3872	0.3872
Schistosoma mansoni	polycystin 1-related	0.0111	0.0335	0.0815
Onchocerca volvulus		0.0903	0.3808	0.3431
Loa Loa (eye worm)	hypothetical protein	0.0637	0.2642	0.3998
Loa Loa (eye worm)	matrixin family protein	0.1539	0.66	1
Brugia malayi	Matrixin family protein	0.0637	0.2642	0.3998
Loa Loa (eye worm)	SRC-1	0.0039	0.0021	0.0025
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0039	0.0021	0.0021
Echinococcus multilocularis	carbonic anhydrase II	0.0917	0.3872	0.3872
Loa Loa (eye worm)	matrixin family protein	0.1412	0.6042	0.9154
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0917	0.3872	0.5863
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0431	0.1739	0.263
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0035	0.0005	0.0005
Brugia malayi	hypothetical protein	0.0528	0.2166	0.3277
Loa Loa (eye worm)	hypothetical protein	0.0637	0.2642	0.3998
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0039	0.0021	0.0021
Loa Loa (eye worm)	hypothetical protein	0.0431	0.1739	0.263
Echinococcus multilocularis	carbonic anhydrase	0.0431	0.1739	0.1739
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0431	0.1739	0.263
Echinococcus granulosus	carbonic anhydrase	0.0431	0.1739	0.1739
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0917	0.3872	0.5
Leishmania major	carbonic anhydrase-like protein	0.0917	0.3872	0.5
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0039	0.0021	0.0021
Brugia malayi	Hemopexin family protein	0.0903	0.3808	0.5767
Loa Loa (eye worm)	hypothetical protein	0.0431	0.1739	0.263
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0917	0.3872	0.5
Loa Loa (eye worm)	hypothetical protein	0.0775	0.325	0.4921
Brugia malayi	Matrixin family protein	0.0637	0.2642	0.3998
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0035	0.0005	0.0005
Wolbachia endosymbiont of Brugia malayi	extracellular metallopeptidase	0.1258	0.5368	0.5
Loa Loa (eye worm)	hypothetical protein	0.0431	0.1739	0.263
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0035	0.0005	0.0005
Mycobacterium leprae	PROBABLE HYDROLASE	0.0775	0.325	0.5
Echinococcus granulosus	tyrosine kinase	0.0035	0.0005	0.0005
Schistosoma mansoni	carbonic anhydrase-related	0.0431	0.1739	0.4462
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0917	0.3872	0.5863
Schistosoma mansoni	carbonic anhydrase	0.0431	0.1739	0.4462
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0039	0.0021	0.0021
Brugia malayi	SRC-1	0.0039	0.0021	0.0025
Echinococcus multilocularis	carbonic anhydrase	0.0431	0.1739	0.1739
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0039	0.0021	0.0021
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.2315	1	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0039	0.0021	0.0021
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0917	0.3872	1
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0917	0.3872	0.5863
Brugia malayi	Matrixin family protein	0.0637	0.2642	0.3998
Schistosoma mansoni	carbonic anhydrase-related	0.0431	0.1739	0.4462
Plasmodium falciparum	carbonic anhydrase	0.0431	0.1739	0.5
Schistosoma mansoni	hypothetical protein	0.0431	0.1739	0.4462
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0039	0.0021	0.0021
Onchocerca volvulus	Matrilysin homolog	0.1412	0.6042	1
Brugia malayi	Matrixin family protein	0.1539	0.66	1
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.0775	0.325	0.5
Onchocerca volvulus	Matrix metalloproteinase homolog	0.1412	0.6042	1
Brugia malayi	sulfakinin receptor protein	0.0528	0.2166	0.3277
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0039	0.0021	0.0021
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0039	0.0021	0.0021

Activities

Activity type	Activity value	Assay description	Source	Reference
Kd (functional)	= 9.15	Antagonist activity against CCK2 receptor estimated from single shifts of pentagastrin concentration-effect curves in the isolated rat stomach	ChEMBL.	16250639
Ki (binding)	= -7.56	Concentration required to inhibit the binding of 20 pM [125I]-BH-CCK-8S radioligand to mouse cortical membrane CCK2 receptor	ChEMBL.	16250639
Ki (binding)	= -6.11	Concentration required to inhibit the binding of 20 pM [125I]-BH-CCK-8S radioligand to guinea pig pancreas CCK1 receptor	ChEMBL.	16250639
Log Ki (binding)	= 6.11	Concentration required to inhibit the binding of 20 pM [125I]-BH-CCK-8S radioligand to guinea pig pancreas CCK1 receptor	ChEMBL.	16250639
Log Ki (binding)	= 7.56	Concentration required to inhibit the binding of 20 pM [125I]-BH-CCK-8S radioligand to mouse cortical membrane CCK2 receptor	ChEMBL.	16250639
pA2 (functional)	= 9.15	Antagonist activity against CCK2 receptor estimated from single shifts of pentagastrin concentration-effect curves in the isolated rat stomach	ChEMBL.	16250639

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: CHEMBL198933
PubChem: 11498528

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 343784