TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 666.847 | Formula: C37H54N4O7
H donors: 3 H acceptors: 4 LogP: 5.21 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: OC[C@H](N1C[C@@H](C)[C@H](OCCCC[C@@H](Oc2c(C1=O)cc(cc2)NC(=O)Nc1ccc(cc1)OC)C)CN(C(=O)C1CCCCC1)C)C
InChi: 1S/C37H54N4O7/c1-25-22-41(26(2)24-42)36(44)32-21-30(39-37(45)38-29-14-17-31(46-5)18-15-29)16-19-33(32)48-27(3)11-9-10-20-47-34(25)23-40(4)35(43)28-12-7-6-8-13-28/h14-19,21,25-28,34,42H,6-13,20,22-24H2,1-5H3,(H2,38,39,45)/t25-,26-,27+,34-/m1/s1
InChiKey: BGLDXYVALRKHCQ-BWLKTWDLSA-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
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0238	0.1046	0.5
Trypanosoma cruzi	target of rapamycin kinase 3	0.0178	0.059	0.0071
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0238	0.1046	0.027
Loa Loa (eye worm)	phosphatidylinositol 3	0.0219	0.0906	0.0359
Trichomonas vaginalis	spcc417.12 protein, putative	0.0238	0.1046	0.2418
Brugia malayi	Carboxylesterase family protein	0.0238	0.1046	0.027
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0205	0.0798	0.1715
Echinococcus multilocularis	acetylcholinesterase	0.1407	1	1
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0408	0.2348	0.6101
Giardia lamblia	GTOR	0.0219	0.0906	0.5033
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0588	0.3727	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0219	0.0906	0.202
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0167	0.0509	0.0897
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0385	0.2176	0.1397
Schistosoma mansoni	BC026374 protein (S09 family)	0.0238	0.1046	0.027
Echinococcus granulosus	acetylcholinesterase	0.1407	1	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0219	0.0906	0.1071
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0167	0.0509	0.0897
Loa Loa (eye worm)	hypothetical protein	0.0385	0.2176	0.1705
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0238	0.1046	0.027
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.047	0.2828	0.6931
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0167	0.0509	0.0897
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0138	0.0282	0.0256
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.029	0.145	1
Echinococcus multilocularis	acetylcholinesterase	0.1407	1	1
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0588	0.3727	1
Echinococcus multilocularis	neuroligin	0.0238	0.1046	0.0154
Loa Loa (eye worm)	hypothetical protein	0.0238	0.1046	0.0508
Echinococcus multilocularis	para nitrobenzyl esterase	0.0238	0.1046	0.0154
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0178	0.0589	0.1123
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0219	0.0906	0.202
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0205	0.0798	0.8809
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0138	0.0282	0.0256
Trichomonas vaginalis	PIKK family atypical protein kinase	0.019	0.0679	0.1379
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0167	0.0509	0.0897
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0219	0.0906	0.0369
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0167	0.0509	0.0897
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0137	0.0273	0.023
Loa Loa (eye worm)	hypothetical protein	0.0238	0.1046	0.0508
Brugia malayi	Pax transcription factor protein 2	0.0291	0.1452	0.0711
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0219	0.0906	0.0117
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0408	0.2348	0.6101
Loa Loa (eye worm)	hypothetical protein	0.1407	1	1
Echinococcus granulosus	acetylcholinesterase	0.1407	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.1407	1	1
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0238	0.1046	0.2418
Brugia malayi	Carboxylesterase family protein	0.0238	0.1046	0.027
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0385	0.2176	0.1397
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0178	0.0589	0.1123
Brugia malayi	Carboxylesterase family protein	0.0238	0.1046	0.027
Loa Loa (eye worm)	carboxylesterase	0.0238	0.1046	0.0508
Onchocerca volvulus		0.0291	0.1452	1
Loa Loa (eye worm)	pax transcription factor protein 2	0.0291	0.1452	0.0937
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0138	0.0282	0.0256
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0388	0.2201	0.1524
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0976	0.6701	0.6372
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0153	0.0396	0.0577
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0238	0.1046	0.0154
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0238	0.1046	0.5
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0219	0.0906	1
Loa Loa (eye worm)	hypothetical protein	0.0238	0.1046	0.0508
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0238	0.1046	0.027
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0976	0.6701	0.6415
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0238	0.1046	0.027
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0219	0.0906	0.1071
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0219	0.0906	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0148	0.0362	0.0482
Loa Loa (eye worm)	hypothetical protein	0.0238	0.1046	0.0508
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0178	0.0589	0.1123
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0126	0.0193	0.0004
Brugia malayi	Carboxylesterase family protein	0.1407	1	1
Brugia malayi	hypothetical protein	0.0238	0.1046	0.027
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0126	0.0193	0.0004
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0178	0.0589	0.1123
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0238	0.1046	0.0154
Echinococcus multilocularis	carboxylesterase 5A	0.1407	1	1
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0238	0.1046	0.0154
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0219	0.0906	0.0369
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0178	0.059	0.6514
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0268	0.1277	0.1637
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0219	0.0906	0.202
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0588	0.3727	0.3182
Echinococcus granulosus	carboxylesterase 5A	0.1407	1	1
Schistosoma mansoni	gliotactin	0.0238	0.1046	0.027
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0238	0.1046	0.5
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0205	0.0798	0.1715
Schistosoma mansoni	acetylcholinesterase	0.0238	0.1046	0.027
Loa Loa (eye worm)	hypothetical protein	0.0202	0.0776	0.0221
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0113	0.0089	0.0985
Echinococcus granulosus	BC026374 protein S09 family	0.0238	0.1046	0.0154
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.0976	0.6701	0.6372
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0558	0.3496	0.9214
Brugia malayi	Carboxylesterase family protein	0.0238	0.1046	0.027
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0205	0.0798	0.1715
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0219	0.0906	1
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0588	0.3727	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0167	0.0509	0.0897
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0588	0.3727	1
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0219	0.0906	0.0117
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0167	0.0509	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0167	0.0509	0.0897
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0385	0.2176	0.1498
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0219	0.0906	1
Loa Loa (eye worm)	hypothetical protein	0.0238	0.1046	0.0508
Loa Loa (eye worm)	phosphatidylinositol 3	0.0859	0.5802	0.555
Loa Loa (eye worm)	carboxylesterase	0.0238	0.1046	0.0508
Loa Loa (eye worm)	hypothetical protein	0.0238	0.1046	0.0508
Loa Loa (eye worm)	hypothetical protein	0.1407	1	1
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.0205	0.0798	0.0729
Mycobacterium ulcerans	carboxylesterase, LipT	0.0238	0.1046	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0178	0.0589	0.1123
Echinococcus granulosus	para nitrobenzyl esterase	0.0238	0.1046	0.0154
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0137	0.0273	0.023
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0126	0.0193	0.0004
Loa Loa (eye worm)	carboxylesterase	0.1407	1	1
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0588	0.3727	1
Entamoeba histolytica	hypothetical protein	0.047	0.2828	0.6931
Loa Loa (eye worm)	acetylcholinesterase 1	0.1407	1	1
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0588	0.3727	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0126	0.0193	0.0004
Loa Loa (eye worm)	hypothetical protein	0.0238	0.1046	0.0508
Echinococcus granulosus	neuroligin	0.0238	0.1046	0.0154

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	39.8107 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	44.6684 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636]	ChEMBL.	No reference

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: CHEMBL1883450

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 1554670