TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 1097.27 | Formula: C54H76N14O11
H donors: 12 H acceptors: 10 LogP: -1.33 Rotable bonds: 41
Rule of 5 violations (Lipinski): 3
SMILES: NCCCC[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)N)CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)Cc1ccccc1)Cc1ccc(cc1)OCC)Cc1ccccc1)CCC(=O)N)CC(=O)N
InChi: 1S/C54H76N14O11/c1-2-79-36-22-20-35(21-23-36)30-40(62-46(71)31-34-15-7-4-8-16-34)49(74)66-41(29-33-13-5-3-6-14-33)50(75)64-38(24-25-44(56)69)48(73)67-42(32-45(57)70)51(76)65-39(17-9-10-26-55)53(78)68-28-12-19-43(68)52(77)63-37(47(58)72)18-11-27-61-54(59)60/h3-8,13-16,20-23,37-43H,2,9-12,17-19,24-32,55H2,1H3,(H2,56,69)(H2,57,70)(H2,58,72)(H,62,71)(H,63,77)(H,64,75)(H,65,76)(H,66,74)(H,67,73)(H4,59,60,61)/t37-,38-,39-,40+,41-,42-,43?/m0/s1
InChiKey: PBPXAIJQDPORTG-TXCNXBPOSA-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
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0176	0.0352	0.4148
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0302	0.0796	0.2317
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0278	0.0711	1
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0103	0.0095	0.0413
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0249	0.0609	0.754
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0185	0.0384	0.4569
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0302	0.0796	1
Echinococcus multilocularis	serine protein kinase ATM	0.0138	0.0218	0.0173
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0278	0.0711	0.8885
Echinococcus multilocularis	phosphatidylinositol 3 kinase regulatory subunit	0.0094	0.0064	0.0019
Brugia malayi	Angiotensin-converting enzyme family protein	0.0676	0.2112	1
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0095	0.0448
Trichomonas vaginalis	PIKK family atypical protein kinase	0.024	0.0576	0.7107
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0207	0.0462	0.4987
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0138	0.0218	0.2371
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0113	0.0131	0.0715
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0259	0.0644	0.7994
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0006	0.003
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0302	0.0796	0.0753
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0302	0.0796	1
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0006	0.003
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0429	0.1242	1
Loa Loa (eye worm)	hypothetical protein	0.0102	0.0091	0.0431
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0249	0.0609	0.7196
Schistosoma mansoni	hypothetical protein	0.0102	0.0091	0.0382
Trypanosoma cruzi	hypothetical protein, conserved	0.1016	0.3308	1
Echinococcus granulosus	endothelin converting enzyme 1	0.0103	0.0095	0.005
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0429	0.1242	0.1202
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.024	0.0576	0.7074
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0249	0.0609	0.754
Mycobacterium ulcerans	zinc metalloprotease	0.0103	0.0095	0.5
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0249	0.0609	0.1747
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0136	0.0209	0.1178
Echinococcus granulosus	serine protein kinase ATM	0.0138	0.0218	0.0173
Trichomonas vaginalis	PIKK family atypical protein kinase	0.024	0.0576	0.7107
Trypanosoma cruzi	target of rapamycin kinase 3	0.0283	0.0728	0.2111
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0138	0.0218	0.0549
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.024	0.0576	0.4437
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0278	0.0711	0.8885
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0144	0.0237	0.2426
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0259	0.0644	0.7994
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0006	0.003
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0259	0.0644	0.7994
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0113	0.0131	0.1227
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0249	0.0609	0.1747
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0181	0.0369	0.4373
Loa Loa (eye worm)	angiotensin-converting enzyme family protein	0.0676	0.2112	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.024	0.0576	0.7107
Trichomonas vaginalis	PIKK family atypical protein kinase	0.02	0.0437	0.5264
Loa Loa (eye worm)	phosphatidylinositol 3	0.0302	0.0796	0.3767
Echinococcus multilocularis	endothelin converting enzyme 1	0.0103	0.0095	0.005
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0196	0.0422	0.5073
Giardia lamblia	GTOR	0.0302	0.0796	1
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0095	0.0448
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0259	0.0644	0.7997
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.024	0.0576	0.7074
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0278	0.0711	0.8885
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0249	0.0609	0.2564
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.024	0.0576	0.1646
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.2917	1	1
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.0113	0.0131	0.0284
Brugia malayi	Hypothetical zinc metalloproteinase T16A9.4	0.0103	0.0095	0.0018
Toxoplasma gondii	FATC domain-containing protein	0.0138	0.0218	0.1994
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0302	0.0796	0.0754
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0006	0.003
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0278	0.0711	0.8885
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0153	0.0271	0.2854
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0138	0.0218	0.0173
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0264	0.0661	0.8222
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0138	0.0218	0.0549
Entamoeba histolytica	hypothetical protein	0.0138	0.0218	0.1304
Brugia malayi	Peptidase family M13 containing protein	0.0103	0.0095	0.0018
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0278	0.0711	0.8885
Loa Loa (eye worm)	hypothetical protein	0.0087	0.0038	0.018
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0283	0.0728	0.9103
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0138	0.0218	0.2371
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0302	0.0796	0.3486
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0177	0.0356	0.1311
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0278	0.0711	0.8885
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0138	0.0218	0.2284
Mycobacterium leprae	probable zinc metalloprotease	0.0103	0.0095	0.5
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0177	0.0356	0.0312
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0138	0.0218	0.2371
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0302	0.0796	0.0753
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.018	0.0365	0.1357
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0283	0.0728	0.9109
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0283	0.0728	0.9109
Loa Loa (eye worm)	hypothetical protein	0.0177	0.0356	0.1685
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0302	0.0796	0.6269
Trichomonas vaginalis	conserved hypothetical protein	0.0153	0.0271	0.307
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0302	0.0796	0.2317
Loa Loa (eye worm)	hypothetical protein	0.0371	0.1037	0.491
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0302	0.0796	1
Mycobacterium tuberculosis	Probable zinc metalloprotease Zmp1	0.0103	0.0095	0.5
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0113	0.0131	0.1127
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.0138	0.0218	0.1304
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.024	0.0576	0.0534
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.024	0.0576	0.1646
Loa Loa (eye worm)	phosphatidylinositol 3	0.0387	0.1095	0.5187
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0172	0.0338	0.3893
Brugia malayi	SH2 domain containing protein	0.0371	0.1037	0.4681
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0302	0.0796	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.024	0.0576	0.2729
Entamoeba histolytica	protein kinase rad3, putative	0.0138	0.0218	0.1304
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0138	0.0218	0.0173
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0138	0.0218	0.0626
Entamoeba histolytica	hypothetical protein	0.0207	0.0462	0.4987
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0302	0.0796	1
Echinococcus multilocularis	PIK kinase, FAT and Armadillo domain containing protein	0.0102	0.0091	0.0046
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0302	0.0796	0.0754
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0176	0.0352	0.4148
Trichomonas vaginalis	conserved hypothetical protein	0.0102	0.0091	0.07
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0259	0.0644	0.7997
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0006	0.003
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0283	0.0728	0.9109
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0283	0.0728	0.0522
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0283	0.0728	0.9109
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0259	0.0644	0.7997
Trichomonas vaginalis	PIKK family atypical protein kinase	0.024	0.0576	0.7107
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0302	0.0796	1
Echinococcus granulosus	PIK kinase FAT and Armadillo domain containing protein	0.0102	0.0091	0.0046
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0138	0.0218	0.1439
Leishmania major	hypothetical protein, conserved	0.1067	0.3488	1
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0095	0.0448
Trichomonas vaginalis	PIKK family atypical protein kinase	0.024	0.0576	0.7107
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.024	0.0576	0.2402
Loa Loa (eye worm)	hypothetical protein	0.0153	0.0271	0.1281
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0006	0.003
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0259	0.0644	0.7997
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0113	0.0131	0.0198
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0138	0.0218	0.1439
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0278	0.0711	0.8885
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0302	0.0796	1
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.0429	0.1242	0.1202
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0264	0.0661	0.8222
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0185	0.0384	0.4569
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0177	0.0356	0.0312
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0249	0.0609	0.754
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.024	0.0576	0.0534
Loa Loa (eye worm)	hypothetical protein	0.0138	0.0218	0.103
Echinococcus granulosus	phosphatidylinositol 3 kinase regulatory subunit	0.0094	0.0064	0.0019
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0176	0.0352	0.4148
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0283	0.0728	0.9109
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0113	0.0131	0.1227
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0113	0.0131	0.1227
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0138	0.0218	0.0626
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0198	0.043	0.4494

Activities

Activity type	Activity value	Assay description	Source	Reference
Effective dose (functional)	= 0.07 nM kg-1	Effective dose was determined for Vasopressin V1 receptor antagonistic activity in vivo in anesthetized rats	ChEMBL.	2231609
Effective dose (functional)	= 40 nM kg-1	Effective dose was determined for Vasopressin V2 receptor antagonistic activity in vivo in anesthetized rats	ChEMBL.	2231609
pA2 (functional)	= 6.3	pA2 value was determined for antidiuretic V2 antagonistic activity in vivo in anesthetized rats pA2 value was determined for antidiuretic V2 antagonistic activity in vivo in anesthetized rats	ChEMBL.	2231609
pA2 (functional)	= 9.05	pA2 value was determined for Vasopressin V1 receptor antagonistic activity in vivo in anesthetized rats	ChEMBL.	2231609
Ratio (binding)	= 570	Selectivity ratio of antidiuretic Vasopressin V2 receptor ED /antivasopreessor Vasopressin V2 receptor ED	ChEMBL.	2231609

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: 271360

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 401281