TDR Targets

Basic information

Technical information

TDR Targets ID: 1687226
Name: tert-butyl N-[(2S)-1-[[(4aR,5S)-2-(4-nitrophe nyl)-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1 ,2-c]pyrimidin-5-yl]amino]-3-(1H-indol-3-yl)- 1-oxopropan-2-yl]carbamate
MW: 590.627 | Formula: C30H34N6O7
H donors: 3 H acceptors: 6 LogP: 3.4 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)N[C@H]1CCCN2[C@@H]1CC(=O)N(C2=O)c1ccc(cc1)[N+](=O)[O-])Cc1c[nH]c2c1cccc2
InChi: 1S/C30H34N6O7/c1-30(2,3)43-28(39)33-24(15-18-17-31-22-8-5-4-7-21(18)22)27(38)32-23-9-6-14-34-25(23)16-26(37)35(29(34)40)19-10-12-20(13-11-19)36(41)42/h4-5,7-8,10-13,17,23-25,31H,6,9,14-16H2,1-3H3,(H,32,38)(H,33,39)/t23-,24-,25+/m0/s1
InChiKey: QZEHJMDBYIXFQS-CCDWMCETSA-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

tert-butyl N-[(1S)-2-[[(4aR,5S)-2-(4-nitrophenyl)-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamate
N-[(1S)-2-[[(4aR,5S)-2-(4-nitrophenyl)-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]amino]-1-(1H-indol-3-ylmethyl)-2-oxoethyl]carbamic acid tert-butyl ester
N-[(1S)-2-[[(4aR,5S)-1,3-diketo-2-(4-nitrophenyl)-4,4a,5,6,7,8-hexahydropyrido[2,1-f]pyrimidin-5-yl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]carbamic acid tert-butyl ester
tert-butyl N-[(2S)-1-[[(4aR,5S)-2-(4-nitrophenyl)-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]amino]-3-(1H-indol-3-yl)-1-oxo-propan-2-yl]carbamate

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Cholecystokinin A 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
Loa Loa (eye worm)	hypothetical 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

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus multilocularis	g protein coupled receptor	Cholecystokinin A receptor	444 aa	396 aa	23.2 %
Schistosoma mansoni	rhodopsin-like orphan GPCR	Cholecystokinin A receptor	444 aa	380 aa	24.2 %
Echinococcus granulosus	rhodopsin orphan GPCR	Cholecystokinin A receptor	444 aa	363 aa	19.6 %
Echinococcus granulosus	orexin receptor type 2	Cholecystokinin A receptor	444 aa	366 aa	23.5 %
Schistosoma japonicum	FMRFamide receptor, putative	Cholecystokinin A receptor	444 aa	363 aa	21.2 %
Echinococcus granulosus	g protein coupled receptor	Cholecystokinin A receptor	444 aa	399 aa	23.3 %
Onchocerca volvulus		Cholecystokinin A receptor	444 aa	385 aa	28.6 %
Echinococcus granulosus	g protein coupled receptor	Cholecystokinin A receptor	444 aa	396 aa	23.5 %
Echinococcus multilocularis	g protein coupled receptor	Cholecystokinin A receptor	444 aa	403 aa	24.1 %
Schistosoma japonicum	ko:K04145 dopamine receptor D2, putative	Cholecystokinin A receptor	444 aa	395 aa	24.6 %
Echinococcus multilocularis	neuropeptides capa receptor	Cholecystokinin A receptor	444 aa	400 aa	21.0 %
Schistosoma japonicum	IPR000276,Rhodopsin-like GPCR superfamily,domain-containing	Cholecystokinin A receptor	444 aa	374 aa	24.6 %
Schistosoma mansoni	biogenic amine (5HT) receptor	Cholecystokinin A receptor	444 aa	362 aa	28.2 %
Echinococcus multilocularis	orexin receptor type 2	Cholecystokinin A receptor	444 aa	362 aa	22.4 %
Schistosoma mansoni	amine GPCR	Cholecystokinin A receptor	444 aa	412 aa	26.2 %
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	Cholecystokinin A receptor	444 aa	383 aa	21.7 %
Schistosoma japonicum	ko:K04136 adrenergic receptor, alpha 1b, putative	Cholecystokinin A receptor	444 aa	379 aa	24.8 %
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Cholecystokinin A receptor	444 aa	364 aa	28.6 %
Echinococcus multilocularis	serotonin receptor	Cholecystokinin A receptor	444 aa	468 aa	22.4 %
Loa Loa (eye worm)	hypothetical protein	Cholecystokinin B receptor	452 aa	389 aa	31.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	acetylcholinesterase	0.2377	1	1
Echinococcus granulosus	carboxylesterase 5A	0.2377	1	1
Loa Loa (eye worm)	hypothetical protein	0.028	0.1101	0.1101
Loa Loa (eye worm)	hypothetical protein	0.2377	1	1
Plasmodium vivax	vivapain-2	0.002	0	0.5
Loa Loa (eye worm)	carboxylesterase	0.2377	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0402	0.1618	0.1618
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0402	0.1618	0.1618
Plasmodium vivax	vivapain-2	0.002	0	0.5
Loa Loa (eye worm)	carboxylesterase	0.0402	0.1618	0.1618
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.002	0	0.5
Leishmania major	cathepsin L-like protease	0.0077	0.0241	1
Brugia malayi	sulfakinin receptor protein	0.0261	0.1022	0.1022
Mycobacterium ulcerans	carboxylesterase, LipT	0.0402	0.1618	0.5
Loa Loa (eye worm)	hypothetical protein	0.0402	0.1618	0.1618
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0402	0.1618	0.1618
Schistosoma mansoni	gliotactin	0.0402	0.1618	0.1618
Brugia malayi	hypothetical protein	0.0261	0.1022	0.1022
Plasmodium falciparum	cysteine proteinase falcipain 3	0.002	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0233	0.0233
Brugia malayi	Amyloid A4 extracellular domain containing protein	0.0355	0.1421	0.1421
Echinococcus granulosus	acetylcholinesterase	0.2377	1	1
Loa Loa (eye worm)	hypothetical protein	0.0402	0.1618	0.1618
Onchocerca volvulus		0.0402	0.1618	1
Onchocerca volvulus		0.0402	0.1618	1
Loa Loa (eye worm)	hypothetical protein	0.0402	0.1618	0.1618
Echinococcus granulosus	neuroligin	0.0402	0.1618	0.1618
Echinococcus granulosus	para nitrobenzyl esterase	0.0402	0.1618	0.1618
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0402	0.1618	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0077	0.0241	0.5
Echinococcus multilocularis	carboxylesterase 5A	0.2377	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0077	0.0241	1
Loa Loa (eye worm)	hypothetical protein	0.0402	0.1618	0.1618
Echinococcus multilocularis	acetylcholinesterase	0.2377	1	1
Toxoplasma gondii	cathepsin CPL	0.002	0	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0402	0.1618	0.1618
Onchocerca volvulus		0.0402	0.1618	1
Entamoeba histolytica	cysteine proteinase, putative	0.002	0	0.5
Trichomonas vaginalis	spcc417.12 protein, putative	0.0402	0.1618	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0402	0.1618	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0077	0.0241	0.5
Echinococcus multilocularis	acetylcholinesterase	0.2377	1	1
Schistosoma mansoni	BC026374 protein (S09 family)	0.0402	0.1618	0.1618
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0077	0.0241	0.5
Loa Loa (eye worm)	hypothetical protein	0.015	0.0552	0.0552
Trypanosoma cruzi	cysteine peptidase, putative	0.0077	0.0241	1
Leishmania major	cathepsin L-like protease	0.0077	0.0241	1
Brugia malayi	Carboxylesterase family protein	0.2377	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0402	0.1618	0.1618
Trypanosoma cruzi	cysteine peptidase, putative	0.0077	0.0241	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0077	0.0241	0.5
Echinococcus granulosus	BC026374 protein S09 family	0.0402	0.1618	0.1618
Leishmania major	cathepsin L-like protease	0.0077	0.0241	1
Brugia malayi	hypothetical protein	0.0402	0.1618	0.1618
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.007	0.0213	0.8824
Onchocerca volvulus		0.0402	0.1618	1
Loa Loa (eye worm)	hypothetical protein	0.2377	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0077	0.0241	0.5
Loa Loa (eye worm)	hypothetical protein	0.0402	0.1618	0.1618
Brugia malayi	Carboxylesterase family protein	0.0402	0.1618	0.1618
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0077	0.0241	0.5
Loa Loa (eye worm)	hypothetical protein	0.0261	0.1022	0.1022
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0077	0.0241	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.2377	1	1
Brugia malayi	Carboxylesterase family protein	0.0402	0.1618	0.1618
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0077	0.0241	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0077	0.0241	0.5
Schistosoma mansoni	acetylcholinesterase	0.0402	0.1618	0.1618
Echinococcus multilocularis	para nitrobenzyl esterase	0.0402	0.1618	0.1618
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0402	0.1618	0.1618
Brugia malayi	Carboxylesterase family protein	0.0402	0.1618	0.1618
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.002	0	0.5
Loa Loa (eye worm)	acetylcholinesterase 1	0.2377	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.002	0	0.5
Trypanosoma cruzi	major cysteine proteinase, putative	0.0061	0.0171	0.7098
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0077	0.0241	0.5
Loa Loa (eye worm)	hypothetical protein	0.0402	0.1618	0.1618
Entamoeba histolytica	cysteine protease, putative	0.002	0	0.5
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0402	0.1618	0.5
Schistosoma mansoni	memapsin-2 (A01 family)	0.0501	0.2038	0.2038
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0402	0.1618	0.1618
Echinococcus multilocularis	neuroligin	0.0402	0.1618	0.1618
Onchocerca volvulus		0.0402	0.1618	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0077	0.0241	0.5
Brugia malayi	Carboxylesterase family protein	0.0402	0.1618	0.1618
Schistosoma mansoni	alzheimer's disease beta-amyloid related	0.0129	0.0463	0.0463
Loa Loa (eye worm)	hypothetical protein	0.0402	0.1618	0.1618
Trypanosoma cruzi	cruzipain precursor, putative	0.0077	0.0241	1
Loa Loa (eye worm)	carboxylesterase	0.0402	0.1618	0.1618
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0402	0.1618	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	> 1000 nM	Inhibition of [3H]-pCCK-8 specific binding to cholecystokinin type A receptor in rat pancreas	ChEMBL.	11405658
IC50 (binding)	> 10000 nM	Inhibition of [3H]-pCCK-8 specific binding cholecystokinin type B receptor in rat cerebral cortex membranes	ChEMBL.	11405658

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: CHEMBL2112230

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1687226