TDR Targets

Basic information

Technical information

TDR Targets ID: 1624848
Name: NSC92191
MW: 506.52 | Formula: C27H31NaO8
H donors: 2 H acceptors: 5 LogP: 1.38 Rotable bonds: 5
Rule of 5 violations (Lipinski): 2
SMILES: COC(=O)C1(C)C=CC(=O)C2(C1C(O)C1OC3C(=C(C(C3)c3cocc3)C)C1(C2CC(=O)[O-])C)C.[Na+]
InChi: 1S/C27H32O8.Na/c1-13-15(14-7-9-34-12-14)10-16-20(13)27(4)17(11-19(29)30)26(3)18(28)6-8-25(2,24(32)33-5)22(26)21(31)23(27)35-16;/h6-9,12,15-17,21-23,31H,10-11H2,1-5H3,(H,29,30);/q;+1/p-1
InChiKey: GLAUEFPTUIGUTE-UHFFFAOYSA-M

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

Nimbinic acid

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)	hypothetical protein	0.0158	0.1526	0.3282
Loa Loa (eye worm)	hypothetical protein	0.0027	0.01	0.0215
Loa Loa (eye worm)	hypothetical protein	0.0039	0.023	0.0495
Schistosoma mansoni	TRABID protein (C64 family)	0.0158	0.1526	0.3282
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0027	0.01	0.0615
Loa Loa (eye worm)	hypothetical protein	0.0158	0.1526	0.3282
Trypanosoma cruzi	hypothetical protein, conserved	0.0158	0.1526	1
Loa Loa (eye worm)	hypothetical protein	0.0113	0.104	0.2237
Echinococcus granulosus	ring and YY1 binding protein	0.0158	0.1526	0.3282
Leishmania major	4-coumarate:coa ligase-like protein	0.0027	0.01	0.0414
Schistosoma mansoni	hypothetical protein	0.0047	0.0314	0.0675
Trichomonas vaginalis	conserved hypothetical protein	0.0049	0.0333	0.064
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0115	0.1059	0.2278
Echinococcus multilocularis	sterol regulatory element binding protein	0.0049	0.0333	0.0333
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.01	0.0215
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.01	0.0215
Trypanosoma cruzi	hypothetical protein, conserved	0.0158	0.1526	1
Echinococcus granulosus	Niemann Pick C1 protein	0.0162	0.1571	0.338
Echinococcus granulosus	Niemann Pick C1 protein	0.0113	0.104	0.2237
Echinococcus granulosus	zinc finger protein Ran binding	0.0158	0.1526	0.3282
Schistosoma mansoni	fusion	0.0158	0.1526	0.3282
Onchocerca volvulus	Ubiquitin thioesterase ZRANB1 homolog	0.0158	0.1526	0.3135
Brugia malayi	brahma associated protein 60 kDa	0.0444	0.4648	1
Brugia malayi	exodeoxyribonuclease III family protein	0.0022	0.0038	0.0082
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0027	0.01	0.5
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0158	0.1526	1
Schistosoma mansoni	hypothetical protein	0.0444	0.4648	1
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0022	0.0038	0.003
Trypanosoma brucei	mitochondrial RNA binding complex 1 subunit	0.0158	0.1526	1
Toxoplasma gondii	SWIB/MDM2 domain-containing protein	0.0444	0.4648	1
Schistosoma mansoni	patched 1	0.0049	0.0333	0.0716
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0027	0.01	1
Brugia malayi	hypothetical protein	0.0041	0.0254	0.0547
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0158	0.1526	0.3282
Echinococcus multilocularis	protein dispatched 1	0.0056	0.0408	0.0408
Onchocerca volvulus		0.0444	0.4648	1
Onchocerca volvulus		0.0158	0.1526	0.3135
Echinococcus multilocularis	protein patched	0.0049	0.0333	0.0333
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0027	0.01	1
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0022	0.0038	0.0082
Schistosoma mansoni	ap endonuclease	0.0022	0.0038	0.0082
Echinococcus multilocularis	Nuclear pore complex protein Nup153	0.0158	0.1526	0.1526
Schistosoma mansoni	hypothetical protein	0.0444	0.4648	1
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0158	0.1526	1
Toxoplasma gondii	Zn-finger in Ran binding protein and others domain-containing protein	0.0158	0.1526	0.3227
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0041	0.0254	0.0547
Loa Loa (eye worm)	hypothetical protein	0.002	0.0024	0.0053
Schistosoma mansoni	ap endonuclease	0.0022	0.0038	0.0082
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0027	0.01	1
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.01	0.0215
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0027	0.01	0.5
Loa Loa (eye worm)	SWIB/MDM2 domain-containing protein	0.0444	0.4648	1
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0022	0.0038	0.0082
Echinococcus multilocularis	SWI:SNF matrix associated	0.0444	0.4648	0.4648
Chlamydia trachomatis	SWIB complex protein	0.0444	0.4648	1
Trypanosoma brucei	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0158	0.1526	1
Leishmania major	hypothetical protein, conserved	0.0158	0.1526	1
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.002	0.0024	0.139
Echinococcus granulosus	Upstream activation factor subunit UAF30	0.0444	0.4648	1
Entamoeba histolytica	acyl-coA synthetase, putative	0.0027	0.01	0.0615
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0022	0.0038	0.003
Leishmania major	hypothetical protein, conserved	0.0158	0.1526	1
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0022	0.0038	0.5
Trypanosoma cruzi	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0158	0.1526	1
Echinococcus granulosus	Protein patched homolog 1	0.0049	0.0333	0.0716
Loa Loa (eye worm)	hypothetical protein	0.0027	0.01	0.0215
Brugia malayi	brahma associated protein 60 kDa	0.0444	0.4648	1
Schistosoma mansoni	hypothetical protein	0.0039	0.023	0.0495
Echinococcus multilocularis	geminin	0.0195	0.1933	0.1933
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0333	0.0716
Loa Loa (eye worm)	hypothetical protein	0.002	0.0024	0.0053
Onchocerca volvulus		0.0158	0.1526	0.3135
Toxoplasma gondii	ran binding protein	0.0158	0.1526	0.3227
Entamoeba histolytica	hypothetical protein	0.0041	0.0254	0.2156
Trypanosoma brucei	hypothetical protein, conserved	0.0158	0.1526	1
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0158	0.1526	0.3282
Echinococcus multilocularis	SWI:SNF matrix associated	0.0444	0.4648	0.4648
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0041	0.0254	0.0254
Echinococcus granulosus	expressed conserved protein	0.0107	0.0965	0.2076
Echinococcus multilocularis	SWI:SNF matrix associated	0.0444	0.4648	0.4648
Plasmodium vivax	SWIB/MDM2 domain-containing protein, putative	0.0444	0.4648	1
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0429	0.0922
Echinococcus multilocularis	expressed conserved protein	0.0107	0.0965	0.0965
Schistosoma mansoni	hypothetical protein	0.0047	0.0314	0.0675
Loa Loa (eye worm)	hypothetical protein	0.002	0.0024	0.0053
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0158	0.1526	0.3282
Leishmania major	hypothetical protein, conserved	0.0158	0.1526	1
Echinococcus granulosus	Nuclear pore complex protein Nup153	0.0158	0.1526	0.3282
Schistosoma mansoni	transcription factor LCR-F1	0.0041	0.0254	0.0547
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0022	0.0038	0.0038
Leishmania major	hypothetical protein, conserved	0.0158	0.1526	1
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0027	0.01	1
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0022	0.0038	0.1822
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0022	0.0038	0.5
Echinococcus granulosus	sterol regulatory element binding protein	0.0049	0.0333	0.0716
Trichomonas vaginalis	conserved hypothetical protein	0.0444	0.4648	1
Schistosoma mansoni	hypothetical protein	0.0195	0.1933	0.4158
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0057	0.0429	0.0922
Echinococcus multilocularis	Zinc finger, RanBP2 type	0.0158	0.1526	0.1526
Schistosoma mansoni	zinc finger protein	0.0158	0.1526	0.3282
Plasmodium falciparum	zinc finger Ran-binding domain-containing protein 2, putative	0.0158	0.1526	0.3247
Schistosoma mansoni	RNA binding protein	0.0158	0.1526	0.3282
Loa Loa (eye worm)	hypothetical protein	0.002	0.0024	0.0053
Leishmania major	4-coumarate:coa ligase-like protein	0.0027	0.01	0.0414
Brugia malayi	SWIB/MDM2 domain containing protein	0.0444	0.4648	1
Schistosoma mansoni	hypothetical protein	0.0047	0.0314	0.0675
Brugia malayi	Niemann-Pick C1 protein precursor	0.0113	0.104	0.2237
Brugia malayi	CHE-14 protein	0.0049	0.0333	0.0716
Schistosoma mansoni	hypothetical protein	0.0444	0.4648	1
Echinococcus multilocularis	ring and YY1 binding protein	0.0158	0.1526	0.1526
Entamoeba histolytica	hypothetical protein	0.0041	0.0254	0.2156
Echinococcus multilocularis	zinc finger protein Ran binding	0.0158	0.1526	0.1526
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0022	0.0038	0.5
Entamoeba histolytica	hypothetical protein	0.0041	0.0254	0.2156
Leishmania major	hypothetical protein, conserved	0.0158	0.1526	1
Echinococcus granulosus	SWI:SNF matrix associated	0.0444	0.4648	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.01	1
Plasmodium vivax	hypothetical protein, conserved	0.0444	0.4648	1
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0022	0.0038	0.2958
Entamoeba histolytica	hypothetical protein	0.0041	0.0254	0.2156
Loa Loa (eye worm)	hypothetical protein	0.006	0.0453	0.0974
Echinococcus multilocularis	Niemann Pick C1 protein	0.0113	0.104	0.104
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0113	0.104	1
Schistosoma mansoni	hypothetical protein	0.0047	0.0314	0.0675
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0027	0.01	1
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0027	0.01	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0027	0.01	0.0615
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.01	1
Echinococcus granulosus	geminin	0.0195	0.1933	0.4158
Loa Loa (eye worm)	hypothetical protein	0.0158	0.1526	0.3282
Brugia malayi	latrophilin 2 splice variant baaae	0.0039	0.023	0.0495
Mycobacterium ulcerans	hypothetical protein	0.0027	0.01	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0158	0.1526	1
Schistosoma mansoni	hypothetical protein	0.0041	0.0254	0.0547
Echinococcus multilocularis	Niemann Pick C1 protein	0.0162	0.1571	0.1571
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0158	0.1526	1
Onchocerca volvulus		0.0158	0.1526	0.3135
Trypanosoma brucei	hypothetical protein, conserved	0.0158	0.1526	1
Loa Loa (eye worm)	hypothetical protein	0.0158	0.1526	0.3282
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0444	0.4648	1
Schistosoma mansoni	brg-1 associated factor	0.0444	0.4648	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.01	0.0215
Loa Loa (eye worm)	hypothetical protein	0.002	0.0024	0.0053
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0158	0.1526	0.3282
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0049	0.0333	0.0716
Onchocerca volvulus		0.0158	0.1526	0.3135
Schistosoma mansoni	hypothetical protein	0.0195	0.1933	0.4158
Schistosoma mansoni	hypothetical protein	0.0158	0.1526	0.3282
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0057	0.0429	0.0922
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0057	0.0429	0.0922
Trypanosoma cruzi	WLM domain containing protein, putative	0.0158	0.1526	1
Echinococcus granulosus	Zinc finger RanBP2 type	0.0158	0.1526	0.3282
Chlamydia trachomatis	DNA topoisomerase I	0.0444	0.4648	1
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0158	0.1526	1
Loa Loa (eye worm)	hypothetical protein	0.0158	0.1526	0.3282
Trypanosoma cruzi	WLM domain containing protein, putative	0.0158	0.1526	1
Loa Loa (eye worm)	brahma associated protein	0.0444	0.4648	1
Echinococcus multilocularis	Upstream activation factor subunit UAF30	0.0444	0.4648	0.4648
Leishmania major	4-coumarate:coa ligase-like protein	0.0027	0.01	0.0414
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.01	1
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0444	0.4648	1
Toxoplasma gondii	DNA topoisomerase domain-containing protein	0.0444	0.4648	1
Brugia malayi	YY1-associated factor 2	0.0158	0.1526	0.3282

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory)	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: CHEMBL2028318

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 1624848