TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 1189.32 | Formula: C57H77N10O14PS
H donors: 13 H acceptors: 14 LogP: 1.75 Rotable bonds: 40
Rule of 5 violations (Lipinski): 4
SMILES: CSCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC1(CC1)C(=O)NC(C(=O)N)CC(C)C)CCC(=O)O)Cc1c[nH]c2c1ccc(c2)C)Cc1ccc(cc1)CP(=O)(O)O)(C)C)NC(=O)C(Cc1ccccc1)NC(=O)C
InChi: 1S/C57H77N10O14PS/c1-32(2)25-43(48(58)71)64-55(78)57(22-23-57)67-53(76)40(19-20-47(69)70)61-51(74)46(29-38-30-59-42-26-33(3)13-18-39(38)42)63-50(73)45(28-36-14-16-37(17-15-36)31-82(79,80)81)65-54(77)56(5,6)66-52(75)41(21-24-83-7)62-49(72)44(60-34(4)68)27-35-11-9-8-10-12-35/h8-18,26,30,32,40-41,43-46,59H,19-25,27-29,31H2,1-7H3,(H2,58,71)(H,60,68)(H,61,74)(H,62,72)(H,63,73)(H,64,78)(H,65,77)(H,66,75)(H,67,76)(H,69,70)(H2,79,80,81)
InChiKey: HFMCNZRYBOXBTJ-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

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	CAMK family protein kinase	0.0098	0.128	0.1244
Loa Loa (eye worm)	glyceraldehyde 3-phosphate dehydrogenase	0.0046	0.0408	0.0239
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0303	0.4698	1
Giardia lamblia	Glyceraldehyde 3-phosphate dehydrogenase	0.0071	0.0816	0.0426
Treponema pallidum	fructose-bisphosphate aldolase	0.062	1	1
Schistosoma mansoni	glyceraldehyde-3-phosphate dehydrogenase (phosphorylating)	0.0071	0.0816	0.0745
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.062	1	1
Giardia lamblia	Fructose-bisphosphate aldolase	0.062	1	1
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0098	0.128	0.2035
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0098	0.128	0.5
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.009	0.1137	0.2353
Plasmodium falciparum	glyceraldehyde-3-phosphate dehydrogenase	0.0071	0.0816	0.1024
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0098	0.128	0.0505
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.009	0.1137	0.2353
Trypanosoma cruzi	glyceraldehyde 3-phosphate dehydrogenase, putative	0.0071	0.0816	0.1597
Schistosoma mansoni	glyceraldehyde-3-phosphate dehydrogenase (phosphorylating)	0.0071	0.0816	0.0745
Leishmania major	glyceraldehyde 3-phosphate dehydrogenase, glycosomal	0.0071	0.0816	0.1086
Trypanosoma cruzi	polo-like protein kinase, putative	0.0098	0.128	0.2506
Trichomonas vaginalis	CAMK family protein kinase	0.0098	0.128	0.1244
Loa Loa (eye worm)	jmjC domain-containing protein	0.0063	0.0695	0.0835
Trichomonas vaginalis	glyceraldehyde 3-phosphate dehydrogenase, putative	0.0071	0.0816	0.0778
Mycobacterium tuberculosis	Probable glucose-6-phosphate 1-dehydrogenase Zwf2 (G6PD)	0.0114	0.1533	0.3202
Plasmodium vivax	glyceraldehyde-3-phosphate dehydrogenase, putative	0.0071	0.0816	0.1024
Trypanosoma cruzi	glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative	0.0071	0.0816	0.1597
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.01	0.1305	0.2713
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0039	0.0293	0.0539
Toxoplasma gondii	glyceraldehyde-3-phosphate dehydrogenase GAPDH1	0.0071	0.0816	0.1024
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.009	0.1137	0.2353
Trichomonas vaginalis	CAMK family protein kinase	0.0049	0.0449	0.0409
Trypanosoma cruzi	glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative	0.0071	0.0816	0.1597
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0063	0.0695	0.0818
Brugia malayi	jmjC domain containing protein	0.0063	0.0695	0.1361
Leishmania major	glyceraldehyde-3-phosphate dehydrogenase-like protein	0.0046	0.0408	0.0238
Trypanosoma cruzi	glyceraldehyde 3-phosphate dehydrogenase, putative	0.0071	0.0816	0.1597
Trypanosoma brucei	glyceraldehyde 3-phosphate dehydrogenase, glycosomal	0.0071	0.0816	0.1086
Toxoplasma gondii	glucose-6-phosphate 1-dehydrogenase	0.0345	0.5402	1
Schistosoma mansoni	glyceraldehyde-3-phosphate dehydrogenase (phosphorylating)	0.0071	0.0816	0.0745
Plasmodium falciparum	glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	0.0345	0.5402	1
Trichomonas vaginalis	CAMK family protein kinase	0.0098	0.128	0.1244
Mycobacterium tuberculosis	Probable dehydrogenase	0.009	0.1137	0.2353
Trichomonas vaginalis	CAMK family protein kinase	0.0098	0.128	0.1244
Brugia malayi	Glyceraldehyde 3-phosphate dehydrogenase	0.0071	0.0816	0.1597
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.062	1	1
Brugia malayi	serine/threonine-protein kinase plk-2	0.0098	0.128	0.2506
Echinococcus granulosus	glucose 6 phosphate 1 dehydrogenase	0.0328	0.5108	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.062	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.0098	0.128	0.1746
Trypanosoma cruzi	glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative	0.0071	0.0816	0.1597
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.062	1	1
Trypanosoma brucei	glyceraldehyde 3-phosphate dehydrogenase, glycosomal	0.0071	0.0816	0.1086
Mycobacterium tuberculosis	Probable oxidoreductase	0.01	0.1305	0.2713
Trypanosoma brucei	polo-like protein kinase	0.0098	0.128	0.205
Trichomonas vaginalis	glucosamine-6-phosphate isomerase, putative	0.0345	0.5402	0.5383
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0063	0.0695	0.0818
Treponema pallidum	glucose-6-phosphate 1-dehydrogenase	0.0328	0.5108	0.4673
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0408	0.0239
Echinococcus granulosus	glyceraldehyde 3 phosphate dehydrogenase	0.0071	0.0816	0.107
Trichomonas vaginalis	CAMK family protein kinase	0.0098	0.128	0.1244
Trichomonas vaginalis	glyceraldehyde 3-phosphate dehydrogenase, putative	0.0046	0.0408	0.0368
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0098	0.128	0.205
Chlamydia trachomatis	glucose-6-phosphate 1-dehydrogenase	0.0328	0.5108	1
Loa Loa (eye worm)	glucose-6-phosphate dehydrogenase	0.0328	0.5108	1
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.009	0.1137	0.2353
Trypanosoma cruzi	glyceraldehyde 3-phosphate dehydrogenase, putative	0.0071	0.0816	0.1597
Mycobacterium tuberculosis	Probable reductase	0.009	0.1137	0.2353
Echinococcus multilocularis	glyceraldehyde 3 phosphate dehydrogenase	0.0046	0.0408	0.0222
Loa Loa (eye worm)	glyceraldehyde-3-phosphate dehydrogenase	0.0049	0.045	0.0326
Toxoplasma gondii	glucose-6-phosphate 1-dehydrogenase	0.0214	0.3209	0.5707
Echinococcus granulosus	glyceraldehyde 3 phosphate dehydrogenase	0.0046	0.0408	0.0222
Leishmania major	glucose-6-phosphate 1-dehydrogenase, putative	0.0328	0.5108	1
Echinococcus multilocularis	lysine specific demethylase 5A	0.0063	0.0695	0.0818
Trichomonas vaginalis	glyceraldehyde 3-phosphate dehydrogenase, putative	0.0071	0.0816	0.0778
Schistosoma mansoni	glyceraldehyde-3-phosphate dehydrogenase (phosphorylating)	0.0071	0.0816	0.0745
Trypanosoma cruzi	Glucose-6-phosphate dehydrogenase, putative	0.0105	0.1395	0.2731
Schistosoma mansoni	glucose-6-phosphate 1-dehydrogenase	0.0328	0.5108	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.062	1	1
Trypanosoma cruzi	glyceraldehyde-3-phosphate dehydrogenase, putative	0.0046	0.0408	0.0798
Trypanosoma cruzi	glyceraldehyde-3-phosphate dehydrogenase, putative	0.0046	0.0408	0.0798
Trichomonas vaginalis	CAMK family protein kinase	0.0049	0.0449	0.0409
Trypanosoma brucei	glyceraldehyde-3-phosphate dehydrogenase, putative	0.0046	0.0408	0.0238
Schistosoma mansoni	jumonji domain containing protein	0.0063	0.0695	0.0484
Trichomonas vaginalis	CAMK family protein kinase	0.0098	0.128	0.1244
Echinococcus multilocularis	glucose 6 phosphate 1 dehydrogenase	0.0328	0.5108	1
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0303	0.4698	0.9045
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.01	0.1305	0.2713
Loa Loa (eye worm)	glyceraldehyde 3-phosphate dehydrogenase	0.0046	0.0408	0.0239
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0063	0.0695	0.0484
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0303	0.4698	1
Wolbachia endosymbiont of Brugia malayi	glyceraldehyde-3-phosphate dehydrogenase, GapA	0.0071	0.0816	0.5
Loa Loa (eye worm)	glyceraldehyde-3-phosphate dehydrogenase	0.0049	0.045	0.0326
Echinococcus multilocularis	glyceraldehyde 3 phosphate dehydrogenase	0.0071	0.0816	0.107
Trichomonas vaginalis	CAMK family protein kinase	0.0098	0.128	0.1244
Giardia lamblia	Kinase, PLK	0.0098	0.128	0.0909
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.062	1	1
Toxoplasma gondii	glyceraldehyde-3-phosphate dehydrogenase GAPDH2	0.0071	0.0816	0.1024
Trypanosoma brucei	glyceraldehyde 3-phosphate dehydrogenase, cytosolic	0.0071	0.0816	0.1086
Trichomonas vaginalis	6-phosphogluconolactonase, putative	0.0345	0.5402	0.5383
Trypanosoma brucei	glucose-6-phosphate 1-dehydrogenase	0.0328	0.5108	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.062	1	1
Echinococcus granulosus	lysine specific demethylase 5A	0.0063	0.0695	0.0818
Trichomonas vaginalis	glyceraldehyde 3-phosphate dehydrogenase, putative	0.0071	0.0816	0.0778
Mycobacterium ulcerans	glucose-6-phosphate 1-dehydrogenase	0.0328	0.5108	1
Brugia malayi	glucose-6-phosphate dehydrogenase	0.0328	0.5108	1
Trichomonas vaginalis	glyceraldehyde 3-phosphate dehydrogenase, putative	0.0071	0.0816	0.0778
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.062	1	1
Echinococcus granulosus	glyceraldehyde 3 phosphate dehydrogenase	0.0071	0.0816	0.107
Echinococcus multilocularis	glyceraldehyde 3 phosphate dehydrogenase	0.0071	0.0816	0.107
Brugia malayi	jmjC domain containing protein	0.0063	0.0695	0.1361
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0098	0.128	0.205
Giardia lamblia	Glucose-6-phosphate 1-dehydrogenase	0.0345	0.5402	0.5207
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.01	0.1305	0.2713
Brugia malayi	Glyceraldehyde 3-phosphate dehydrogenase	0.0024	0.0041	0.0081
Trypanosoma cruzi	trypanothione reductase, putative	0.0039	0.0293	0.0574
Trichomonas vaginalis	glyceraldehyde 3-phosphate dehydrogenase, putative	0.0046	0.0408	0.0368
Trypanosoma cruzi	glucose-6-phosphate 1-dehydrogenase, putative	0.0328	0.5108	1
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.009	0.1137	0.2353
Leishmania major	glyceraldehyde 3-phosphate dehydrogenase, glycosomal	0.0071	0.0816	0.1086
Trichomonas vaginalis	glyceraldehyde 3-phosphate dehydrogenase, putative	0.0071	0.0816	0.0778
Trypanosoma cruzi	polo-like protein kinase, putative	0.0098	0.128	0.2506
Brugia malayi	glutathione reductase	0.0039	0.0293	0.0574
Trypanosoma cruzi	glyceraldehyde 3-phosphate dehydrogenase, putative	0.0071	0.0816	0.1597
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0063	0.0695	0.0484
Plasmodium vivax	glucose-6-phosphate 1-dehydrogenase, putative	0.0345	0.5402	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.062	1	1
Trypanosoma cruzi	glucose-6-phosphate 1-dehydrogenase, putative	0.0109	0.1448	0.2834
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0098	0.128	0.2035
Brugia malayi	Thioredoxin reductase	0.0039	0.0293	0.0574
Trichomonas vaginalis	glucosamine-6-phosphate isomerase, putative	0.0345	0.5402	0.5383
Mycobacterium ulcerans	glucose-6-phosphate 1-dehydrogenase	0.0214	0.3209	0.5576

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 10 nM	Inhibitory potential of hdm2-binding peptides in a Human wild type p53/hdm2 (GST-hdm2 1-188) competition assay	ChEMBL.	10966738

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: 279783

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 402669