TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 543.7 | Formula: C32H41N5O3
H donors: 1 H acceptors: 3 LogP: 4.35 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: O=C(N1CCNCC1)CN1CN(C2(C1=O)CCN(CC2)C(=O)c1ccc(cc1)C1CCCCC1)c1ccccc1
InChi: 1S/C32H41N5O3/c38-29(34-21-17-33-18-22-34)23-36-24-37(28-9-5-2-6-10-28)32(31(36)40)15-19-35(20-16-32)30(39)27-13-11-26(12-14-27)25-7-3-1-4-8-25/h2,5-6,9-14,25,33H,1,3-4,7-8,15-24H2
InChiKey: FCLQTYQFECIMBU-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	NPC1-like 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	Niemann-Pick C1 protein precursor, putative	Get druggable targets OG5_128206	All targets in OG5_128206
Brugia malayi	Niemann-Pick C1 protein precursor	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus granulosus	expressed conserved protein	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus multilocularis	Niemann Pick C1 protein	Get druggable targets OG5_128206	All targets in OG5_128206
Schistosoma japonicum	Niemann-Pick C1 protein precursor, putative	Get druggable targets OG5_128206	All targets in OG5_128206
Candida albicans	potential membrane protein similar to S. cerevisiae NCR1 (YPL006W) and human NPC1 late endosomal protein involved in sterol home	Get druggable targets OG5_128206	All targets in OG5_128206
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus granulosus	Niemann Pick C1 protein	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus multilocularis	Niemann Pick C1 protein	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus multilocularis	expressed conserved protein	Get druggable targets OG5_128206	All targets in OG5_128206
Schistosoma japonicum	ko:K07003 Niemann Pick type C1, putative	Get druggable targets OG5_128206	All targets in OG5_128206
Entamoeba histolytica	Niemann-Pick C1 protein, putative	Get druggable targets OG5_128206	All targets in OG5_128206
Schistosoma mansoni	niemann-pick C1 (NPC1)	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus granulosus	Niemann Pick C1 protein	Get druggable targets OG5_128206	All targets in OG5_128206
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128206	All targets in OG5_128206

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
Loa Loa (eye worm)	hypothetical protein	0.072	0.1574	0.1566
Brugia malayi	hypothetical protein	0.072	0.1574	0.1451
Echinococcus granulosus	acetylcholinesterase	0.426	1	1
Loa Loa (eye worm)	hypothetical protein	0.0119	0.0144	0.0134
Schistosoma mansoni	BC026374 protein (S09 family)	0.072	0.1574	0.1447
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.072	0.1574	0.1447
Schistosoma mansoni	amine oxidase	0.0284	0.0536	0.0394
Brugia malayi	Carboxylesterase family protein	0.072	0.1574	0.1451
Onchocerca volvulus		0.072	0.1574	1
Echinococcus granulosus	para nitrobenzyl esterase	0.072	0.1574	0.1466
Echinococcus multilocularis	acetylcholinesterase	0.426	1	1
Loa Loa (eye worm)	carboxylesterase	0.072	0.1574	0.1566
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.426	1	1
Brugia malayi	SWIRM domain containing protein	0.0284	0.0536	0.0398
Schistosoma mansoni	acetylcholinesterase	0.072	0.1574	0.1447
Loa Loa (eye worm)	hypothetical protein	0.0284	0.0536	0.0527
Echinococcus granulosus	neuroligin	0.072	0.1574	0.1466
Loa Loa (eye worm)	hypothetical protein	0.426	1	1
Echinococcus granulosus	Niemann Pick C1 protein	0.0119	0.0144	0.0017
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0284	0.0536	0.5
Echinococcus multilocularis	expressed conserved protein	0.0112	0.0127	0.0127
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	0.3744	0.8771	1
Schistosoma mansoni	Protoporphyrinogen oxidase chloroplast/mitochondrial precursor	0.0284	0.0536	0.0394
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0119	0.0144	0.5
Brugia malayi	amine oxidase, flavin-containing family protein	0.0284	0.0536	0.0398
Echinococcus granulosus	BC026374 protein S09 family	0.072	0.1574	0.1466
Loa Loa (eye worm)	hypothetical protein	0.0284	0.0536	0.0527
Trichomonas vaginalis	spcc417.12 protein, putative	0.072	0.1574	0.5
Schistosoma mansoni	amine oxidase	0.0284	0.0536	0.0394
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.072	0.1574	0.5
Plasmodium vivax	hypothetical protein, conserved	0.0284	0.0536	0.5
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.072	0.1574	0.1574
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0284	0.0536	0.0414
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.072	0.1574	0.1466
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.4028	0.9446	1
Mycobacterium leprae	PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO)	0.0284	0.0536	0.5
Loa Loa (eye worm)	hypothetical protein	0.0284	0.0536	0.0527
Toxoplasma gondii	histone lysine-specific demethylase	0.0284	0.0536	0.5
Plasmodium falciparum	lysine-specific histone demethylase 1, putative	0.0284	0.0536	0.5
Echinococcus multilocularis	lysine specific histone demethylase 1A	0.0284	0.0536	0.0536
Loa Loa (eye worm)	carboxylesterase	0.426	1	1
Loa Loa (eye worm)	hypothetical protein	0.426	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.072	0.1574	0.1447
Plasmodium vivax	hypothetical protein, conserved	0.0284	0.0536	0.5
Chlamydia trachomatis	protoporphyrinogen oxidase	0.0284	0.0536	0.5
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0284	0.0536	0.5
Loa Loa (eye worm)	hypothetical protein	0.072	0.1574	0.1566
Schistosoma mansoni	gliotactin	0.072	0.1574	0.1447
Echinococcus multilocularis	BC026374 protein (S09 family)	0.072	0.1574	0.1574
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0284	0.0536	0.5
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.072	0.1574	0.1261
Echinococcus multilocularis	para nitrobenzyl esterase	0.072	0.1574	0.1574
Loa Loa (eye worm)	hypothetical protein	0.072	0.1574	0.1566
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.4028	0.9446	1
Onchocerca volvulus		0.072	0.1574	1
Toxoplasma gondii	histone lysine-specific demethylase LSD1/BHC110/KDMA1A	0.0284	0.0536	0.5
Brugia malayi	Carboxylesterase family protein	0.072	0.1574	0.1451
Echinococcus granulosus	Niemann Pick C1 protein	0.017	0.0266	0.014
Plasmodium vivax	protoporphyrinogen oxidase, putative	0.0284	0.0536	0.5
Echinococcus multilocularis	Niemann Pick C1 protein	0.017	0.0266	0.0266
Mycobacterium ulcerans	carboxylesterase, LipT	0.072	0.1574	0.1165
Brugia malayi	Carboxylesterase family protein	0.072	0.1574	0.1451
Onchocerca volvulus		0.072	0.1574	1
Schistosoma mansoni	Lysine-specific histone demethylase 1	0.0284	0.0536	0.0394
Echinococcus granulosus	carboxylesterase 5A	0.426	1	1
Brugia malayi	Carboxylesterase family protein	0.426	1	1
Brugia malayi	hypothetical protein	0.0284	0.0536	0.0398
Loa Loa (eye worm)	carboxylesterase	0.072	0.1574	0.1566
Echinococcus multilocularis	acetylcholinesterase	0.426	1	1
Echinococcus multilocularis	neuroligin	0.072	0.1574	0.1574
Loa Loa (eye worm)	hypothetical protein	0.072	0.1574	0.1566
Loa Loa (eye worm)	hypothetical protein	0.0284	0.0536	0.0527
Echinococcus multilocularis	carboxylesterase 5A	0.426	1	1
Loa Loa (eye worm)	hypothetical protein	0.072	0.1574	0.1566
Schistosoma mansoni	neuroligin 3 (S09 family)	0.072	0.1574	0.1447
Loa Loa (eye worm)	hypothetical protein	0.072	0.1574	0.1566
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.072	0.1574	0.1261
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.072	0.1574	0.1447
Loa Loa (eye worm)	hypothetical protein	0.0284	0.0536	0.0527
Loa Loa (eye worm)	hypothetical protein	0.072	0.1574	0.1566
Echinococcus multilocularis		0.0284	0.0536	0.0536
Mycobacterium tuberculosis	Carboxylesterase LipT	0.072	0.1574	0.1261
Plasmodium vivax	lysine-specific histone demethylase 1, putative	0.0284	0.0536	0.5
Echinococcus granulosus	acetylcholinesterase	0.426	1	1
Loa Loa (eye worm)	hypothetical protein	0.0284	0.0536	0.0527
Onchocerca volvulus		0.072	0.1574	1
Plasmodium falciparum	protoporphyrinogen oxidase	0.0284	0.0536	0.5
Leishmania major	UDP-galactopyranose mutase	0.0284	0.0536	0.5
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0284	0.0536	0.0414
Echinococcus multilocularis	protoporphyrinogen oxidase	0.0284	0.0536	0.0536
Brugia malayi	Carboxylesterase family protein	0.072	0.1574	0.1451
Onchocerca volvulus		0.072	0.1574	1
Loa Loa (eye worm)	acetylcholinesterase 1	0.426	1	1
Echinococcus multilocularis	Niemann Pick C1 protein	0.0119	0.0144	0.0144

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 6.5 uM	Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293	ChEMBL.	21030254

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: CHEMBL1631067

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 1471489