TDR Targets

Basic information

Technical information

TDR Targets ID: 1486867
Name: methyl 2-[(3-oxo-2,5,6,7-tetrahydro-1H-s-inda cen-2-yl)methyl]benzoate
MW: 320.382 | Formula: C21H20O3
H donors: 0 H acceptors: 2 LogP: 4.34 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)c1ccccc1CC1Cc2c(C1=O)cc1c(c2)CCC1
InChi: 1S/C21H20O3/c1-24-21(23)18-8-3-2-5-15(18)10-17-11-16-9-13-6-4-7-14(13)12-19(16)20(17)22/h2-3,5,8-9,12,17H,4,6-7,10-11H2,1H3
InChiKey: QPIUDTVBNKEUGK-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

2-[(3-oxo-2,5,6,7-tetrahydro-1H-s-indacen-2-yl)methyl]benzoic acid methyl ester
2-[(3-keto-2,5,6,7-tetrahydro-1H-s-indacen-2-yl)methyl]benzoic acid methyl ester
AIDS145523
Methyl 2-((1-oxo-1,2,3,5,6,7-hexahydro-s-indacen-2-yl)methyl)benzoate
NSC670337
NCI60_024749
AIDS-145523

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	parathyroid hormone 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	nuclear factor, erythroid 2-like 2	Starlite/ChEMBL	No references
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma japonicum	ko:K04588 secretin receptor, putative	Get druggable targets OG5_139196	All targets in OG5_139196
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %
Brugia malayi	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	cysteine protease	0.0059	0.1096	0.097
Brugia malayi	Cathepsin L-like precursor	0.0059	0.1096	0.1326
Brugia malayi	Cathepsin L-like precursor	0.0059	0.1096	0.1326
Schistosoma mansoni	hypothetical protein	0.0205	1	1
Giardia lamblia	Cathepsin B precursor	0.0065	0.1451	0.5
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0176	0.8269	0.8269
Echinococcus multilocularis	geminin	0.0205	1	1
Schistosoma mansoni	hypothetical protein	0.0043	0.014	0.014
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0065	0.1451	0.1451
Loa Loa (eye worm)	cysteine protease	0.0059	0.1096	0.1326
Schistosoma mansoni	cathepsin F (C01 family)	0.0041	0.0003	0.0003
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0065	0.1451	0.1752
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0059	0.1096	0.7551
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0059	0.1096	0.7551
Loa Loa (eye worm)	hypothetical protein	0.006	0.1165	0.1409
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0059	0.1096	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0059	0.1096	0.7551
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0059	0.1096	0.097
Entamoeba histolytica	hypothetical protein	0.0043	0.014	0.1259
Giardia lamblia	Cathepsin B precursor	0.0065	0.1451	0.5
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0176	0.8269	0.8269
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0862	0.0859
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0862	0.0732
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0176	0.8269	0.8269
Schistosoma mansoni	hypothetical protein	0.0205	1	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0059	0.1096	0.1094
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0176	0.8269	0.8269
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0176	0.8269	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0059	0.1096	0.7551
Trypanosoma cruzi	cruzipain precursor, putative	0.0059	0.1096	0.1323
Trypanosoma cruzi	cysteine peptidase, putative	0.0059	0.1096	0.1323
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0059	0.1096	0.7551
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0065	0.1451	1
Brugia malayi	cathepsin L-like precursor	0.0041	0.0003	0.0003
Onchocerca volvulus		0.0059	0.1096	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0059	0.1096	0.7551
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.014	0.0138
Entamoeba histolytica	cysteine proteinase, putative	0.0059	0.1096	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0862	0.0732
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0059	0.1096	0.7551
Loa Loa (eye worm)	hypothetical protein	0.0059	0.1096	0.1326
Loa Loa (eye worm)	ctsf protein	0.0059	0.1096	0.1326
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0065	0.1451	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0059	0.1096	0.7551
Onchocerca volvulus		0.0059	0.1096	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.1165	0.1409
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0059	0.1096	0.7551
Loa Loa (eye worm)	hypothetical protein	0.0176	0.8269	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0862	0.0862
Schistosoma mansoni	cathepsin F (C01 family)	0.0059	0.1096	0.1096
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0059	0.1096	0.7551
Brugia malayi	Cathepsin L-like precursor	0.0059	0.1096	0.1326
Onchocerca volvulus	Cathepsin L homolog	0.0059	0.1096	1
Entamoeba histolytica	hypothetical protein	0.0043	0.014	0.1259
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0059	0.1096	0.1094
Entamoeba histolytica	cysteine protease, putative	0.0059	0.1096	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0059	0.1096	0.7551
Plasmodium vivax	vivapain-2	0.0059	0.1096	0.5
Schistosoma mansoni	cathepsin F (C01 family)	0.0059	0.1096	0.1096
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0059	0.1096	0.7551
Echinococcus granulosus	cathepsin b	0.0176	0.8269	0.8268
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0041	0.0003	0.0003
Brugia malayi	Cathepsin L-like precursor	0.0041	0.0003	0.0003
Brugia malayi	Cathepsin L-like precursor	0.0059	0.1096	0.1326
Toxoplasma gondii	cathepsin B	0.0065	0.1451	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0059	0.1096	0.097
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0059	0.1096	0.7551
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0003	0.0003
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0059	0.1096	0.097
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0003	0.0003
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.1165	0.1409
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0059	0.1096	0.7551
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0862	0.0862
Onchocerca volvulus		0.0059	0.1096	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0059	0.1096	0.7551
Echinococcus multilocularis	cathepsin b	0.0176	0.8269	0.8244
Brugia malayi	hypothetical protein	0.0043	0.014	0.017
Plasmodium vivax	vivapain-2	0.0059	0.1096	0.5
Brugia malayi	Cathepsin L-like precursor	0.0059	0.1096	0.1326
Trypanosoma cruzi	cysteine peptidase, putative	0.0059	0.1096	0.1323
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0059	0.1096	0.1326
Echinococcus multilocularis	cysteine protease	0.0059	0.1096	0.097
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.0862	0.1042
Brugia malayi	Cathepsin L-like precursor	0.0059	0.1096	0.1326
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.0862	0.1042
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0059	0.1096	0.7551
Trypanosoma cruzi	cysteine peptidase, putative	0.0059	0.1096	0.1323
Echinococcus granulosus	cathepsin l1	0.0059	0.1096	0.1094
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0059	0.1096	0.5
Giardia lamblia	Cathepsin B precursor	0.0065	0.1451	0.5
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0065	0.1451	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0059	0.1096	0.1326
Entamoeba histolytica	cysteine proteinase, putative	0.0059	0.1096	1
Echinococcus multilocularis	cathepsin b	0.0176	0.8269	0.8244
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0059	0.1096	0.7551
Entamoeba histolytica	hypothetical protein	0.0043	0.014	0.1259
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.1165	0.1409
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0003	0.0003
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0059	0.1096	0.7551
Onchocerca volvulus		0.0059	0.1096	1
Loa Loa (eye worm)	cathepsin B	0.0065	0.1451	0.1755
Onchocerca volvulus		0.0059	0.1096	1
Entamoeba histolytica	hypothetical protein	0.0043	0.014	0.1259
Trypanosoma cruzi	cysteine peptidase, putative	0.0059	0.1096	0.1323
Brugia malayi	Papain family cysteine protease containing protein	0.0059	0.1096	0.1326
Onchocerca volvulus		0.0059	0.1096	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0059	0.1096	0.7551
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.014	0.014
Onchocerca volvulus		0.0059	0.1096	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0059	0.1096	0.7551
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0059	0.1096	0.5
Loa Loa (eye worm)	fibroinase	0.0059	0.1096	0.1326
Brugia malayi	Cathepsin L-like precursor	0.0041	0.0003	0.0003
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0862	0.0859
Onchocerca volvulus	Cathepsin L homolog	0.0059	0.1096	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0059	0.1096	0.7551
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0059	0.1096	0.7551
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0059	0.1096	0.7551
Echinococcus granulosus	cathepsin b	0.0176	0.8269	0.8268
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0059	0.1096	0.7551
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0059	0.1096	0.7551
Echinococcus multilocularis	cathepsin L cysteine protease	0.0059	0.1096	0.097
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0862	0.0862
Brugia malayi	cathepsin B-like cysteine proteinase	0.0176	0.8269	1
Onchocerca volvulus	Cathepsin F homolog	0.0059	0.1096	1

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-5.714	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)	-5.417	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)	-5.146	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)	-5.106	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)	-4.941	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)	-4.864	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)	-4.774	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)	-4.714	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)	-4.652	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)	-4.557	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)	-4.557	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
Potency (functional)	0.7943 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	2.0596 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (functional)	2.5119 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference
Potency (functional)	16.3601 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	17.7828 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	20.5962 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402]	ChEMBL.	No reference
Potency (functional)	79.4328 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23

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: CHEMBL1727944

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 1486867