TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 456.664 | Formula: C27H44N4O2
H donors: 0 H acceptors: 3 LogP: 5.6 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCN([C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H]([C@@H]2OC(=O)C)n1ncnc1)C)C)CC
InChi: 1S/C27H44N4O2/c1-6-30(7-2)20-10-12-26(4)19(14-20)8-9-21-22(26)11-13-27(5)23(21)15-24(25(27)33-18(3)32)31-17-28-16-29-31/h16-17,19-25H,6-15H2,1-5H3/t19-,20-,21+,22-,23-,24-,25-,26-,27-/m0/s1
InChiKey: PGQLPCBMAQSGRX-XVNATOMISA-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

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
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0094	0.2084	0.3153
Echinococcus granulosus	para nitrobenzyl esterase	0.0041	0.0487	0.0737
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0487	0.0737
Trichomonas vaginalis	spcc417.12 protein, putative	0.0041	0.0487	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0041	0.0487	0.0737
Echinococcus multilocularis	acetylcholinesterase	0.0243	0.661	1
Loa Loa (eye worm)	hypothetical protein	0.0243	0.661	1
Echinococcus multilocularis	neuroligin	0.0041	0.0487	0.0737
Loa Loa (eye worm)	carboxylesterase	0.0041	0.0487	0.0737
Echinococcus multilocularis	acetylcholinesterase	0.0243	0.661	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0041	0.0487	0.0527
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0354	1	1
Echinococcus granulosus	carboxylesterase 5A	0.0243	0.661	1
Schistosoma mansoni	acetylcholinesterase	0.0041	0.0487	0.0737
Onchocerca volvulus		0.0041	0.0487	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0094	0.2084	0.3153
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0094	0.2084	0.3153
Brugia malayi	Carboxylesterase family protein	0.0041	0.0487	0.0737
Loa Loa (eye worm)	acetylcholinesterase 1	0.0243	0.661	1
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0041	0.0487	0.0527
Onchocerca volvulus		0.0041	0.0487	1
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0025	0	0.5
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0041	0.0487	0.0737
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	0.0329	0.9242	1
Onchocerca volvulus		0.0041	0.0487	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0094	0.2084	0.3153
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0487	0.0737
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0487	0.0737
Echinococcus multilocularis	para nitrobenzyl esterase	0.0041	0.0487	0.0737
Brugia malayi	Carboxylesterase family protein	0.0243	0.661	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0487	0.0737
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0041	0.0487	0.0527
Schistosoma mansoni	gliotactin	0.0041	0.0487	0.0737
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0094	0.2084	0.3153
Leishmania major	UDP-galactopyranose mutase	0.0025	0	0.5
Chlamydia trachomatis	protoporphyrinogen oxidase	0.0025	0	0.5
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0041	0.0487	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0094	0.2084	0.3153
Echinococcus granulosus	acetylcholinesterase	0.0243	0.661	1
Brugia malayi	Carboxylesterase family protein	0.0041	0.0487	0.0737
Plasmodium falciparum	lysine-specific histone demethylase 1, putative	0.0025	0	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0041	0.0487	0.0737
Toxoplasma gondii	histone lysine-specific demethylase LSD1/BHC110/KDMA1A	0.0025	0	0.5
Schistosoma mansoni	BC026374 protein (S09 family)	0.0041	0.0487	0.0737
Onchocerca volvulus		0.0041	0.0487	1
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0041	0.0487	0.0737
Plasmodium vivax	hypothetical protein, conserved	0.0025	0	0.5
Echinococcus granulosus	acetylcholinesterase	0.0243	0.661	1
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0025	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0487	0.0737
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0094	0.2084	0.3153
Mycobacterium leprae	PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO)	0.0025	0	0.5
Mycobacterium ulcerans	carboxylesterase, LipT	0.0041	0.0487	0.0487
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0025	0	0.5
Loa Loa (eye worm)	carboxylesterase	0.0243	0.661	1
Toxoplasma gondii	histone lysine-specific demethylase	0.0025	0	0.5
Echinococcus granulosus	BC026374 protein S09 family	0.0041	0.0487	0.0737
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0243	0.661	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0094	0.2084	0.3153
Plasmodium vivax	protoporphyrinogen oxidase, putative	0.0025	0	0.5
Plasmodium vivax	hypothetical protein, conserved	0.0025	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0487	0.0737
Brugia malayi	Carboxylesterase family protein	0.0243	0.661	1
Onchocerca volvulus		0.0041	0.0487	1
Echinococcus granulosus	neuroligin	0.0041	0.0487	0.0737
Plasmodium vivax	lysine-specific histone demethylase 1, putative	0.0025	0	0.5
Brugia malayi	hypothetical protein	0.0041	0.0487	0.0737
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0041	0.0487	0.0737
Brugia malayi	Carboxylesterase family protein	0.0041	0.0487	0.0737
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0041	0.0487	0.0737
Echinococcus multilocularis	carboxylesterase 5A	0.0243	0.661	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0094	0.2084	0.3153
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0041	0.0487	0.0737
Loa Loa (eye worm)	carboxylesterase	0.0041	0.0487	0.0737
Plasmodium falciparum	protoporphyrinogen oxidase	0.0025	0	0.5
Brugia malayi	Carboxylesterase family protein	0.0041	0.0487	0.0737
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0487	0.0737
Loa Loa (eye worm)	hypothetical protein	0.0243	0.661	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	> 50 umol/L	Anticancer activity against human SiHa cells after 48 hrs by MTT assay	ChEMBL.	21641694
IC50 (functional)	> 50 umol/L	Anticancer activity against human HepG2 cells after 48 hrs by MTT assay	ChEMBL.	21641694
IC50 (functional)	> 50 umol/L	Anticancer activity against human A549 cells after 48 hrs by MTT assay	ChEMBL.	21641694
IC50 (functional)	> 50 umol/L	Anticancer activity against human SW480 cells after 48 hrs by MTT assay	ChEMBL.	21641694
IC50 (functional)	> 50 umol/L	Anticancer activity against human HeLa cells after 48 hrs by MTT assay	ChEMBL.	21641694

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: CHEMBL1818965

Bibliographic References

No literature references available for this target.

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

Detailed information for compound 1596007