TDR Targets

Basic information

Technical information

TDR Targets ID: 956497
Name: NCI60_030054
MW: 584.785 | Formula: C38H48O5
H donors: 2 H acceptors: 3 LogP: 6.32 Rotable bonds: 4
Rule of 5 violations (Lipinski): 2
SMILES: OC/C(=C/[C@@H]1OC(=O)[C@@H](C1)[C@@H]1CC[C@@]23[C@]1(C=C[C@H]1[C@@]3(C)[C@H](O)C[C@@H]3[C@]1(C)CC=C1[C@]3(C)CO[C@@H](C1)c1ccccc1)C2)/C
InChi: 1S/C38H48O5/c1-23(20-39)16-26-18-27(33(41)43-26)28-11-15-38-21-37(28,38)14-12-30-34(2)13-10-25-17-29(24-8-6-5-7-9-24)42-22-35(25,3)31(34)19-32(40)36(30,38)4/h5-10,12,14,16,26-32,39-40H,11,13,15,17-22H2,1-4H3/b23-16+/t26-,27-,28-,29-,30+,31+,32+,34+,35-,36-,37+,38+/m0/s1
InChiKey: LRJFCTOUXFAGON-NNLSLSRSSA-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

Dichapetalin A

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)	ImpB/MucB/SamB family protein	0.0019	0.0122	0.0068
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0052	0.0781	0.0699
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0019	0.0122	0.5
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0019	0.0122	0.5
Trypanosoma cruzi	PAB1-binding protein , putative	0.0059	0.0938	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0209	0.3979	0.3925
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0122	0.13
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0163	0.3055	0.6027
Schistosoma mansoni	hypothetical protein	0.0052	0.0781	0.0699
Echinococcus multilocularis	dna polymerase eta	0.0019	0.0122	0.0034
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0122	0.13
Schistosoma mansoni	tar DNA-binding protein	0.0214	0.4081	0.4028
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0019	0.0122	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0209	0.3979	0.3925
Schistosoma mansoni	DNA polymerase eta	0.0019	0.0122	0.0034
Echinococcus multilocularis	tar DNA binding protein	0.0214	0.4081	0.4028
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0019	0.0122	0.0034
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0163	0.3055	0.6027
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0122	0.13
Mycobacterium ulcerans	DNA polymerase IV	0.0019	0.0122	0.5
Schistosoma mansoni	hypothetical protein	0.0052	0.0781	0.0699
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0027	0.0271	0.0184
Trypanosoma brucei	PAB1-binding protein , putative	0.0059	0.0938	1
Trypanosoma brucei	unspecified product	0.0019	0.0122	0.13
Schistosoma mansoni	hypothetical protein	0.0052	0.0781	0.0699
Schistosoma mansoni	tar DNA-binding protein	0.0214	0.4081	0.4028
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0027	0.0271	0.0184
Brugia malayi	MH2 domain containing protein	0.026	0.501	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0122	0.13
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0052	0.0781	0.0699
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0122	0.13
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0122	0.13
Plasmodium falciparum	ataxin-2 like protein, putative	0.0059	0.0938	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0209	0.3979	0.3925
Brugia malayi	N-terminal motif family protein	0.0213	0.4059	0.8067
Leishmania major	hypothetical protein, conserved	0.0059	0.0938	1
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0213	0.4059	0.5
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0122	0.13
Schistosoma mansoni	hypothetical protein	0.0052	0.0781	0.0699
Schistosoma mansoni	hypothetical protein	0.0505	1	1
Loa Loa (eye worm)	hypothetical protein	0.0112	0.2002	0.3888
Toxoplasma gondii	LsmAD domain-containing protein	0.0059	0.0938	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0209	0.3979	0.7905
Mycobacterium ulcerans	DNA polymerase IV	0.0019	0.0122	0.5
Brugia malayi	RNA recognition motif domain containing protein	0.0214	0.4081	0.8113
Schistosoma mansoni	tar DNA-binding protein	0.0214	0.4081	0.4028
Plasmodium falciparum	ataxin-2 like protein, putative	0.0059	0.0938	0.5
Schistosoma mansoni	hypothetical protein	0.0027	0.0271	0.0184
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0122	0.13
Brugia malayi	TAR-binding protein	0.0214	0.4081	0.8113
Trichomonas vaginalis	DNA polymerase eta, putative	0.0019	0.0122	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0209	0.3979	0.3925
Schistosoma mansoni	tar DNA-binding protein	0.0214	0.4081	0.4028
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0122	0.13
Echinococcus granulosus	GPCR family 2	0.0052	0.0781	0.0699
Loa Loa (eye worm)	hypothetical protein	0.0213	0.4059	0.8067
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0122	0.13
Echinococcus granulosus	dna polymerase eta	0.0019	0.0122	0.0034
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0938	0.1726
Plasmodium vivax	ataxin-2 like protein, putative	0.0059	0.0938	0.5
Trypanosoma brucei	DNA polymerase eta, putative	0.0019	0.0122	0.13
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0781	0.1407
Echinococcus multilocularis	dna polymerase kappa	0.0019	0.0122	0.0034
Loa Loa (eye worm)	hypothetical protein	0.0163	0.3055	0.6027
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0122	0.13
Echinococcus multilocularis	GPCR, family 2	0.0052	0.0781	0.0699
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.0122	0.0068
Echinococcus granulosus	tar DNA binding protein	0.0214	0.4081	0.4028
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0052	0.0781	0.1407
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0214	0.4081	0.8113
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.0122	0.0068
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0209	0.3979	0.7905
Loa Loa (eye worm)	TAR-binding protein	0.0214	0.4081	0.8113
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0209	0.3979	0.3925
Schistosoma mansoni	tar DNA-binding protein	0.0214	0.4081	0.4028
Echinococcus granulosus	dna polymerase kappa	0.0019	0.0122	0.0034
Loa Loa (eye worm)	RNA binding protein	0.0214	0.4081	0.8113
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0052	0.0781	0.0699
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0019	0.0122	0.0034
Echinococcus multilocularis	geminin	0.0505	1	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0052	0.0781	0.0699
Brugia malayi	RNA binding protein	0.0214	0.4081	0.8113
Loa Loa (eye worm)	transcription factor SMAD2	0.026	0.501	1
Brugia malayi	Latrophilin receptor protein 2	0.0052	0.0781	0.1407
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0209	0.3979	0.3925
Giardia lamblia	DINP protein human, muc B family	0.0019	0.0122	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0163	0.3055	0.6027
Schistosoma mansoni	hypothetical protein	0.0505	1	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0059	0.0938	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0122	0.13
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0052	0.0781	0.1407
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0122	0.0068
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0019	0.0122	0.0034
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0209	0.3979	0.3925
Brugia malayi	hypothetical protein	0.0038	0.051	0.0855
Brugia malayi	latrophilin 2 splice variant baaae	0.0112	0.2002	0.3888
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0122	0.13
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0019	0.0122	0.5
Brugia malayi	hypothetical protein	0.0059	0.0938	0.1726
Loa Loa (eye worm)	MH2 domain-containing protein	0.026	0.501	1
Schistosoma mansoni	hypothetical protein	0.0112	0.2002	0.1931
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0019	0.0122	0.0034

Activities

Activity type	Activity value	Assay description	Source	Reference
EC90 (functional)	< 0.0001 ug ml-1	Cytotoxicity against mouse L1210 cells	ChEMBL.	18271551
EC90 (functional)	< 0.0001 ug ml-1	Cytotoxicity against mouse L1210 cells	ChEMBL.	16562829
ED50 (functional)	= 0.2 ug ml-1	Cytotoxicity against human SW626 cells	ChEMBL.	16562829
ED50 (functional)	= 2.1 ug ml-1	Cytotoxicity against human MCF7 cells	ChEMBL.	16562829
ED50 (functional)	= 3.6 ug ml-1	Cytotoxicity against human KB cells	ChEMBL.	16562829
ED50 (functional)	= 4.1 ug ml-1	Cytotoxicity against human Lu1 cells	ChEMBL.	16562829
ED50 (ADMET)	= 5.5 ug ml-1	Cytotoxicity against HUVEC cells	ChEMBL.	16562829
ED50 (functional)	= 6.1 ug ml-1	Cytotoxicity against human Col2 cells	ChEMBL.	16562829
ED50 (functional)	= 6.9 ug ml-1	Cytotoxicity against human SKNSH cells	ChEMBL.	16562829
ED50 (functional)	= 7 ug ml-1	Cytotoxicity against human LNCaP cells	ChEMBL.	16562829
ED50 (functional)	= 11.6 ug ml-1	Cytotoxicity against drug-resistant human KB cells in presence of vinblastine	ChEMBL.	16562829
ED50 (functional)	> 20 ug ml-1	Cytotoxicity against drug-resistant human KB cells in absence of vinblastine	ChEMBL.	16562829
GI50 (functional)	-6.544	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)	-5.926	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)	-5.922	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)	-5.767	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)	-5.718	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)	-5.709	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)	-5.605	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)	-5.477	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)	-5.448	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
GI50 (functional)	-5.294	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)	-4.991	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
IC50 (functional)	= 0.02 uM	Inhibition of LPS-induced nitric oxide production in mouse RAW264.7 cells by Griess method	ChEMBL.	24597894
Inhibition (binding)	= 28.6 %	Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 20 mins prior to substrate addition measured up to 1 hr by spectrophotometric analysis relative to control	ChEMBL.	24597894

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Mus musculus	ChEMBL23	24597894

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: CHEMBL453157

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 956497