TDR Targets

Basic information

Technical information

TDR Targets ID: 1607736
Name: AIDS138337
MW: 222.282 | Formula: C16H14O
H donors: 0 H acceptors: 1 LogP: 3.59 Rotable bonds: 0
Rule of 5 violations (Lipinski): 1
SMILES: O=C1Cc2ccccc2CCc2c1cccc2
InChi: 1S/C16H14O/c17-16-11-14-7-2-1-5-12(14)9-10-13-6-3-4-8-15(13)16/h1-8H,9-11H2
InChiKey: WHLICQXKIOKNRQ-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

NSC645010
NCI60_015288
11,12-Dihydrodibenzo[a,e]cycloocten-5(6H)-one
AIDS-138337

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
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.1306	1	1
Brugia malayi	Histone deacetylase 1	0.0228	0.1581	0.1581
Echinococcus multilocularis	histone deacetylase 6	0.0193	0.1309	0.1309
Trypanosoma brucei	histone deacetylase 3	0.0182	0.1226	0.0597
Mycobacterium leprae	PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH)	0.0159	0.1041	0.5
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.1306	1	1
Schistosoma mansoni	histone deacetylase	0.0228	0.1581	0.1581
Echinococcus granulosus	histone deacetylase 1	0.0228	0.1581	0.1581
Trichomonas vaginalis	histone deacetylase, putative	0.0228	0.1581	1
Echinococcus multilocularis	isocitrate dehydrogenase	0.1306	1	1
Onchocerca volvulus	Histone deacetylase 10 homolog	0.0111	0.0669	1
Trypanosoma cruzi	histone deacetylase, putative	0.0182	0.1226	0.0597
Trichomonas vaginalis	histone deacetylase, putative	0.0228	0.1581	1
Echinococcus multilocularis	isocitrate dehydrogenase (NAD+)	0.0159	0.1041	0.1041
Brugia malayi	Probable isocitrate dehydrogenase	0.0159	0.1041	0.1041
Echinococcus granulosus	histone deacetylase 8	0.0111	0.0669	0.0669
Brugia malayi	Histone deacetylase family protein	0.0182	0.1226	0.1226
Plasmodium falciparum	histone deacetylase, putative	0.0182	0.1226	0.1182
Plasmodium falciparum	histone deacetylase 2	0.0182	0.1226	0.1182
Echinococcus granulosus	histone deacetylase 6	0.0182	0.1226	0.1226
Echinococcus granulosus	Polycystic kidney disease protein	0.0032	0.005	0.005
Echinococcus multilocularis	Polycystic kidney disease protein	0.0032	0.005	0.005
Schistosoma mansoni	loxhd1	0.0032	0.005	0.005
Schistosoma mansoni	rab6-interacting	0.0032	0.005	0.005
Echinococcus granulosus	histone deacetylase 3	0.0228	0.1581	0.1581
Loa Loa (eye worm)	hypothetical protein	0.0111	0.0669	0.0669
Entamoeba histolytica	histone deacetylase, putative	0.0228	0.1581	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.1306	1	1
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.1306	1	1
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.1306	1	1
Trichomonas vaginalis	histone deacetylase, putative	0.0228	0.1581	1
Schistosoma mansoni	hypothetical protein	0.0032	0.005	0.005
Echinococcus multilocularis	histone deacetylase 1	0.0228	0.1581	0.1581
Plasmodium vivax	histone deacetylase 2, putative	0.0182	0.1226	0.1182
Loa Loa (eye worm)	isocitrate dehydrogenase gamma subunit	0.0159	0.1041	0.1041
Brugia malayi	histone deacetylase 11	0.0111	0.0669	0.0669
Schistosoma mansoni	lipoxygenase	0.019	0.1285	0.1285
Echinococcus granulosus	histone deacetylase	0.0182	0.1226	0.1226
Loa Loa (eye worm)	doublecortin family protein	0.0032	0.005	0.005
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.1306	1	1
Loa Loa (eye worm)	histone deacetylase	0.0182	0.1226	0.1226
Trypanosoma brucei	histone deacetylase 1	0.0228	0.1581	0.0977
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.1306	1	1
Brugia malayi	MH2 domain containing protein	0.0068	0.0337	0.0337
Trichomonas vaginalis	histone deacetylase, putative	0.0228	0.1581	1
Toxoplasma gondii	histone deacetylase HDAC1	0.0182	0.1226	0.0597
Loa Loa (eye worm)	hypothetical protein	0.0159	0.1041	0.1041
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0228	0.1581	1
Schistosoma mansoni	isocitrate dehydrogenase	0.0159	0.1041	0.1041
Brugia malayi	Doublecortin family protein	0.0032	0.005	0.005
Brugia malayi	hypothetical protein	0.0032	0.005	0.005
Trypanosoma brucei	histone deacetylase, putative	0.0182	0.1226	0.0597
Plasmodium vivax	histone deacetylase, putative	0.0182	0.1226	0.1182
Echinococcus multilocularis	histone deacetylase 7	0.0182	0.1226	0.1226
Schistosoma mansoni	histone deacetylase hda2	0.0111	0.0669	0.0669
Loa Loa (eye worm)	MH2 domain-containing protein	0.0068	0.0337	0.0337
Loa Loa (eye worm)	hypothetical protein	0.0032	0.005	0.005
Giardia lamblia	Histone deacetylase	0.0228	0.1581	0.5
Leishmania major	histone deacetylase, putative	0.0228	0.1581	0.0603
Echinococcus granulosus	lipoxygenase domain containing protein	0.0032	0.005	0.005
Echinococcus multilocularis	histone deacetylase 8	0.0111	0.0669	0.0669
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0228	0.1581	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0068	0.0337	0.0337
Echinococcus granulosus	RUN	0.0032	0.005	0.005
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.1306	1	1
Trichomonas vaginalis	histone deacetylase, putative	0.0228	0.1581	1
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.1306	1	1
Schistosoma mansoni	polycystin 1-related	0.0032	0.005	0.005
Loa Loa (eye worm)	hypothetical protein	0.0032	0.005	0.005
Plasmodium vivax	histone deacetylase, putative	0.0111	0.0669	0.0622
Loa Loa (eye worm)	hypothetical protein	0.0228	0.1581	0.1581
Loa Loa (eye worm)	hypothetical protein	0.0082	0.0442	0.0442
Echinococcus granulosus	histone deacetylase 7	0.0182	0.1226	0.1226
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.1306	1	1
Wolbachia endosymbiont of Brugia malayi	isocitrate dehydrogenase	0.0159	0.1041	0.5
Loa Loa (eye worm)	histone deacetylase 1	0.0228	0.1581	0.1581
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.019	0.1285	0.1285
Schistosoma mansoni	histone deacetylase	0.0228	0.1581	0.1581
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.1306	1	1
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.1306	1	1
Trypanosoma cruzi	histone deacetylase, putative	0.0182	0.1226	0.0597
Brugia malayi	Probable isocitrate dehydrogenase	0.0159	0.1041	0.1041
Brugia malayi	histone deacetylase 1 (HD1)	0.0228	0.1581	0.1581
Echinococcus multilocularis	histone deacetylase 6	0.0182	0.1226	0.1226
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.1306	1	1
Schistosoma mansoni	unc-13 (munc13)	0.0159	0.1041	0.1041
Echinococcus granulosus	histone deacetylase 6	0.0193	0.1309	0.1309
Brugia malayi	hypothetical protein	0.0032	0.005	0.005
Brugia malayi	histone deacetylase 3 (HD3)	0.0228	0.1581	0.1581
Toxoplasma gondii	histone deacetylase HDAC2	0.0228	0.1581	0.0977
Trichomonas vaginalis	histone deacetylase, putative	0.0228	0.1581	1
Schistosoma mansoni	histone deacetylase 4 5	0.0182	0.1226	0.1226
Leishmania major	histone deacetylase, putative	0.0228	0.1581	0.0603
Echinococcus granulosus	histone deacetylase 6	0.0182	0.1226	0.1226
Schistosoma mansoni	histone deacetylase 4 5	0.0182	0.1226	0.1226
Loa Loa (eye worm)	isocitrate dehydrogenase	0.1306	1	1
Schistosoma mansoni	histone deacetylase 1 2 3	0.0111	0.0669	0.0669
Toxoplasma gondii	histone deacetylase HDAC3	0.0228	0.1581	0.0977
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0032	0.005	0.005
Brugia malayi	Histone deacetylase family protein	0.0182	0.1226	0.1226
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.1306	1	1
Echinococcus granulosus	lipoxygenase domain containing protein	0.0032	0.005	0.005
Brugia malayi	isocitrate dehydrogenase [NAD] subunit alpha, mitochondrial	0.0159	0.1041	0.1041
Toxoplasma gondii	isocitrate dehydrogenase	0.1306	1	1
Plasmodium falciparum	histone deacetylase 1	0.0228	0.1581	0.1538
Brugia malayi	Isocitrate dehydrogenase	0.1306	1	1
Loa Loa (eye worm)	histone deacetylase 7A	0.0182	0.1226	0.1226
Echinococcus multilocularis	histone deacetylase 3	0.0228	0.1581	0.1581
Echinococcus granulosus	isocitrate dehydrogenase NAD subunit	0.0159	0.1041	0.1041
Trypanosoma brucei	histone deacetylase 4	0.0182	0.1226	0.0597
Trypanosoma cruzi	histone deacetylase, putative	0.0182	0.1226	0.0597
Trypanosoma cruzi	histone deacetylase 1, putative	0.0228	0.1581	0.0977
Echinococcus multilocularis	histone deacetylase 6	0.0182	0.1226	0.1226
Echinococcus granulosus	isocitrate dehydrogenase NAD	0.0159	0.1041	0.1041
Echinococcus multilocularis	RUN	0.0032	0.005	0.005
Plasmodium vivax	histone deacetylase 1, putative	0.0228	0.1581	0.1538
Brugia malayi	isocitrate dehydrogenase [NAD] subunit beta, mitochondrial	0.0159	0.1041	0.1041
Toxoplasma gondii	isocitrate dehydrogenase	0.1306	1	1
Loa Loa (eye worm)	histone deacetylase 3	0.0228	0.1581	0.1581
Loa Loa (eye worm)	hypothetical protein	0.0071	0.036	0.036
Brugia malayi	Isocitrate dehydrogenase subunit gamma, mitochondrial precursor	0.0159	0.1041	0.1041
Echinococcus multilocularis	histone deacetylase	0.0182	0.1226	0.1226
Loa Loa (eye worm)	histone deacetylase 11	0.0111	0.0669	0.0669
Schistosoma mansoni	rab6-interacting	0.0032	0.005	0.005
Leishmania major	histone deacetylase, putative	0.0182	0.1226	0.0207
Schistosoma mansoni	Isocitrate dehydrogenase [NAD] subunit gamma mitochondrial	0.0159	0.1041	0.1041
Mycobacterium ulcerans	3-isopropylmalate dehydrogenase	0.0159	0.1041	0.5
Schistosoma mansoni	lipoxygenase	0.0133	0.0839	0.0839
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.019	0.1285	0.1285
Schistosoma mansoni	histone deacetylase hda2	0.0193	0.1309	0.1309
Leishmania major	histone deacetylase, putative	0.0182	0.1226	0.0207
Trypanosoma cruzi	histone deacetylase 1, putative	0.0228	0.1581	0.0977
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0032	0.005	0.005
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0228	0.1581	1
Echinococcus multilocularis	isocitrate dehydrogenase (NAD) subunit	0.0159	0.1041	0.1041

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-4.448	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)	-4.35	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)	-4.343	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)	-4.127	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)	-4.123	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the K-562 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 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 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 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 SF-539 Central Nervous System 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: CHEMBL1964761

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1607736