TDR Targets

Basic information

Technical information

TDR Targets ID: 1627712
Name: methyl 2-methyl-1-oxo-3,4-dihydrophenanthrene -2-carboxylate
MW: 268.307 | Formula: C17H16O3
H donors: 0 H acceptors: 2 LogP: 3.75 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)C1(C)CCc2c(C1=O)ccc1c2cccc1
InChi: 1S/C17H16O3/c1-17(16(19)20-2)10-9-13-12-6-4-3-5-11(12)7-8-14(13)15(17)18/h3-8H,9-10H2,1-2H3
InChiKey: ILMFCMIMBMTSIG-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-methyl-1-oxo-3,4-dihydrophenanthrene-2-carboxylic acid methyl ester
1-keto-2-methyl-3,4-dihydrophenanthrene-2-carboxylic acid methyl ester
7471-36-5
NCI60_003806
NSC403583

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	Rap guanine nucleotide exchange factor (GEF) 4	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	Get druggable targets OG5_131726	All targets in OG5_131726
Brugia malayi	N-terminal motif family protein	Get druggable targets OG5_131726	All targets in OG5_131726
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131726	All targets in OG5_131726

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
Echinococcus granulosus	NAD dependent deacetylase sirtuin 1	0.0053	0.022	0.1213
Echinococcus granulosus	chromatin regulatory protein sir2	0.036	0.1815	1
Loa Loa (eye worm)	beta-lactamase	0.0303	0.1518	0.8363
Brugia malayi	hypothetical protein	0.0096	0.0442	0.2434
Schistosoma mansoni	chromatin regulatory protein sir2	0.0053	0.022	0.1213
Chlamydia trachomatis	transglycolase/transpeptidase	0.0152	0.0735	0.5
Toxoplasma gondii	HEAT repeat-containing protein	0.0031	0.0107	0.0705
Trypanosoma cruzi	Silent information regulator 2 related protein 3	0.0053	0.022	0.0892
Plasmodium falciparum	transcriptional regulatory protein sir2b	0.0053	0.022	1
Entamoeba histolytica	NAD-dependent deacetylase 1, putative	0.0053	0.022	0.0892
Trichomonas vaginalis	D-aminoacylase, putative	0.0303	0.1518	0.8303
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0303	0.1518	0.1327
Mycobacterium tuberculosis	Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen	0.0152	0.0735	0.0526
Echinococcus granulosus	importin subunit beta 1	0.0031	0.0107	0.059
Schistosoma mansoni	ran	0.0023	0.0064	0.0353
Echinococcus multilocularis	snurportin 1	0.0334	0.1683	0.9269
Loa Loa (eye worm)	hypothetical protein	0.0218	0.1078	0.5936
Schistosoma mansoni	chromatin regulatory protein sir2	0.0053	0.022	0.1213
Entamoeba histolytica	Sir2 family transcriptional regulator, putative	0.036	0.1815	1
Giardia lamblia	Transcriptional regulator, Sir2 family	0.0053	0.022	0.0892
Echinococcus multilocularis	NAD dependent deacetylase sirtuin 6	0.0053	0.022	0.1213
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0025	0.0076	0.007
Trypanosoma brucei	SIR2-like protein 4, putative	0.0053	0.022	0.0586
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0303	0.1518	0.1327
Plasmodium falciparum	importin beta, putative	0.0031	0.0107	0.2752
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0303	0.1518	0.8363
Plasmodium vivax	hypothetical protein, conserved	0.0053	0.022	0.1074
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0107	0.059
Chlamydia trachomatis	transglycolase/transpeptidase	0.0152	0.0735	0.5
Mycobacterium ulcerans	bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2	0.0152	0.0735	0.0931
Brugia malayi	transcriptional regulator, Sir2 family protein	0.036	0.1815	1
Treponema pallidum	penicillin-binding protein (pbp-3)	0.0152	0.0735	0.5
Onchocerca volvulus		0.0303	0.1518	1
Schistosoma mansoni	chromatin regulatory protein sir2	0.0053	0.022	0.1213
Mycobacterium ulcerans	esterase/lipase LipP	0.0303	0.1518	0.2349
Trypanosoma cruzi	Silent information regulator 2 related protein 1	0.036	0.1815	1
Schistosoma mansoni	eyes absent homolog	0.0096	0.0442	0.2434
Schistosoma mansoni	hypothetical protein	0.0334	0.1683	0.9269
Loa Loa (eye worm)	hypothetical protein	0.0096	0.0442	0.2434
Brugia malayi	NAD-dependent deacetylase SIRT1	0.0053	0.022	0.1213
Leishmania major	NAD dependent deacetylase, putative,transcriptional regulator, Sir2 family protein, nicotinic acid mononucleotide 5,6-dimethylbe	0.0053	0.022	0.0892
Trichomonas vaginalis	esterase, putative	0.0303	0.1518	0.8303
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.0053	0.022	0.0892
Echinococcus granulosus	NAD dependent deacetylase sirtuin 3	0.036	0.1815	1
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.0053	0.022	0.0892
Mycobacterium ulcerans	beta-lactamase	0.0303	0.1518	0.2349
Trypanosoma brucei	hypothetical protein, conserved	0.0303	0.1518	0.5457
Trypanosoma brucei	importin beta-1 subunit, putative	0.0031	0.0107	0.0161
Brugia malayi	beta-lactamase family protein	0.0303	0.1518	0.8363
Mycobacterium tuberculosis	Probable lipase LipE	0.0303	0.1518	0.1327
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.0053	0.022	0.0892
Echinococcus granulosus	NAD dependent deacetylase sirtuin 6	0.0053	0.022	0.1213
Brugia malayi	beta-lactamase family protein	0.0303	0.1518	0.8363
Loa Loa (eye worm)	sirtuin 4	0.0053	0.022	0.1213
Entamoeba histolytica	hypothetical protein, conserved	0.0053	0.022	0.0892
Mycobacterium ulcerans	bifunctional penicillin-binding protein 1A/1B PonA1	0.0152	0.0735	0.0931
Echinococcus granulosus	GTP binding nuclear protein Ran	0.0023	0.0064	0.0353
Trichomonas vaginalis	D-aminoacylase, putative	0.0303	0.1518	0.8303
Loa Loa (eye worm)	hypothetical protein	0.0053	0.022	0.1213
Mycobacterium tuberculosis	Probable penicillin-binding protein PbpA	0.0152	0.0735	0.0526
Loa Loa (eye worm)	GTP-binding nuclear protein RAN/TC4	0.0023	0.0064	0.0353
Mycobacterium ulcerans	penicillin-binding lipoprotein	0.0152	0.0735	0.0931
Schistosoma mansoni	importin beta-1	0.0031	0.0107	0.059
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0303	0.1518	0.1327
Trichomonas vaginalis	penicillin-binding protein, putative	0.0303	0.1518	0.8303
Giardia lamblia	Sirtuin type 2	0.0053	0.022	0.0892
Mycobacterium ulcerans	lipase LipD	0.0303	0.1518	0.2349
Echinococcus multilocularis	importin subunit beta 1	0.0031	0.0107	0.059
Mycobacterium tuberculosis	Possible penicillin-binding lipoprotein	0.0152	0.0735	0.0526
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.0053	0.022	0.0892
Loa Loa (eye worm)	transcriptional regulator	0.0053	0.022	0.1213
Mycobacterium tuberculosis	Conserved protein	0.0303	0.1518	0.1327
Mycobacterium leprae	conserved hypothetical protein	0.0303	0.1518	0.3929
Trichomonas vaginalis	penicillin-binding protein, putative	0.0303	0.1518	0.8303
Trypanosoma brucei	Silent information regulator 2 related protein 1	0.036	0.1815	0.6572
Brugia malayi	RNA, U transporter 1	0.0089	0.0407	0.2244
Brugia malayi	transcriptional regulator, Sir2 family protein	0.0053	0.022	0.1213
Trypanosoma cruzi	Silent information regulator 2 related protein 1	0.036	0.1815	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0303	0.1518	0.8363
Brugia malayi	Importin beta-1 subunit	0.0031	0.0107	0.059
Trypanosoma cruzi	Silent information regulator 2 related protein 3	0.0053	0.022	0.0892
Mycobacterium tuberculosis	Conserved protein	0.0303	0.1518	0.1327
Leishmania major	hypothetical protein, conserved	0.0303	0.1518	0.8303
Mycobacterium tuberculosis	Probable esterase LipL	0.0303	0.1518	0.1327
Trypanosoma cruzi	hypothetical protein, conserved	0.0303	0.1518	0.8303
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.0053	0.022	0.0892
Brugia malayi	transcriptional regulator, Sir2 family protein	0.0053	0.022	0.1213
Trypanosoma brucei	beta lactamase	0.0536	0.2729	1
Leishmania major	importin beta-1 subunit, putative	0.0025	0.0076	0.007
Giardia lamblia	NAD-dependent histone deacetylase Sir2	0.0053	0.022	0.0892
Trypanosoma cruzi	hypothetical protein, conserved	0.0303	0.1518	0.8303
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0025	0.0076	0.007
Mycobacterium ulcerans	class a beta-lactamase, BlaC	0.1116	0.5746	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0303	0.1518	0.8303
Onchocerca volvulus		0.0303	0.1518	1
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.036	0.1815	1
Loa Loa (eye worm)	hypothetical protein	0.0303	0.1518	0.8363
Entamoeba histolytica	Sir2 family transcriptional regulator, putative	0.0053	0.022	0.0892
Echinococcus multilocularis	NAD dependent deacetylase sirtuin 3	0.036	0.1815	1
Mycobacterium tuberculosis	Conserved protein	0.0303	0.1518	0.1327
Onchocerca volvulus		0.0303	0.1518	1
Schistosoma mansoni	chromatin regulatory protein sir2	0.036	0.1815	1
Loa Loa (eye worm)	hypothetical protein	0.0303	0.1518	0.8363
Loa Loa (eye worm)	hypothetical protein	0.0303	0.1518	0.8363
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.036	0.1815	1
Plasmodium vivax	importin-beta 2, putative	0.0031	0.0107	0.0296
Loa Loa (eye worm)	hypothetical protein	0.0303	0.1518	0.8363
Loa Loa (eye worm)	hypothetical protein	0.0096	0.0442	0.2434
Brugia malayi	beta-lactamase	0.0303	0.1518	0.8363
Echinococcus granulosus	NAD dependent deacetylase sirtuin 7	0.0053	0.022	0.1213
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0303	0.1518	0.2349
Schistosoma mansoni	chromatin regulatory protein sir2	0.0053	0.022	0.1213
Trichomonas vaginalis	conserved hypothetical protein	0.0152	0.0735	0.383
Echinococcus multilocularis	NAD dependent deacetylase sirtuin 1	0.0053	0.022	0.1213
Trypanosoma brucei	Silent information regulator 2 related protein 3	0.0053	0.022	0.0586
Plasmodium vivax	hypothetical protein, conserved	0.0303	0.1518	1
Mycobacterium leprae	Probable lipase LipE	0.0303	0.1518	0.3929
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0218	0.1078	0.7097
Leishmania major	sir2-family protein-like protein	0.0053	0.022	0.0892
Entamoeba histolytica	hypothetical protein	0.0025	0.0076	0.007
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.0053	0.022	0.0892
Toxoplasma gondii	histone deacetylase SIR2-like	0.0053	0.022	0.1451
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.0053	0.022	0.0892
Entamoeba histolytica	Sir2 family transcriptional regulator, putative	0.036	0.1815	1
Loa Loa (eye worm)	transcriptional regulator	0.0053	0.022	0.1213
Echinococcus multilocularis	GTP binding nuclear protein Ran	0.0023	0.0064	0.0353
Leishmania major	silent information regulator 2, putative	0.036	0.1815	1
Echinococcus multilocularis	chromatin regulatory protein sir2	0.036	0.1815	1
Mycobacterium tuberculosis	Class a beta-lactamase BlaC	0.1116	0.5746	0.565
Mycobacterium tuberculosis	Probable hydrolase	0.0303	0.1518	0.1327
Mycobacterium tuberculosis	Probable conserved lipoprotein LpqF	0.0536	0.2729	0.2565
Trypanosoma brucei	importin beta-1 subunit, putative	0.0031	0.0107	0.0161
Toxoplasma gondii	histone deacetylase SIR2	0.0053	0.022	0.1451
Mycobacterium tuberculosis	Probable lipase LipD	0.0303	0.1518	0.1327
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0025	0.0076	0.007
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0303	0.1518	0.8363
Treponema pallidum	penicillin-binding protein (pbp-2)	0.0152	0.0735	0.5
Mycobacterium leprae	PROBABLE CONSERVED LIPOPROTEIN LPQF	0.0536	0.2729	1
Mycobacterium ulcerans	penicillin-binding membrane protein PbpB	0.0152	0.0735	0.0931
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0303	0.1518	0.8363
Giardia lamblia	Hypothetical protein	0.036	0.1815	1
Loa Loa (eye worm)	hypothetical protein	0.0303	0.1518	0.8363
Echinococcus granulosus	beta LACTamase domain containing family member	0.0303	0.1518	0.8363
Mycobacterium ulcerans	lipoprotein LpqF	0.0536	0.2729	0.454
Loa Loa (eye worm)	hypothetical protein	0.0303	0.1518	0.8363
Mycobacterium ulcerans	penicillin-binding protein PbpA	0.0152	0.0735	0.0931
Echinococcus multilocularis	NAD dependent deacetylase sirtuin 7	0.0053	0.022	0.1213
Mycobacterium ulcerans	hypothetical protein	0.0303	0.1518	0.2349
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.0053	0.022	0.0892
Schistosoma mansoni	chromatin regulatory protein sir2	0.036	0.1815	1
Echinococcus granulosus	snurportin 1	0.0334	0.1683	0.9269
Schistosoma mansoni	chromatin regulatory protein sir2	0.036	0.1815	1
Toxoplasma gondii	GTP-binding nuclear protein ran/tc4	0.0023	0.0064	0.0422
Wolbachia endosymbiont of Brugia malayi	cell division protein FtsI	0.0152	0.0735	0.5
Trichomonas vaginalis	importin beta-1, putative	0.0025	0.0076	0.007
Loa Loa (eye worm)	transcriptional regulator	0.036	0.1815	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0303	0.1518	0.8363
Brugia malayi	N-terminal motif family protein	0.0218	0.1078	0.5936
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.0053	0.022	0.0892
Plasmodium vivax	NAD-dependent deacetylase, putative	0.0053	0.022	0.1074
Plasmodium falciparum	transcriptional regulatory protein sir2a	0.0053	0.022	1
Toxoplasma gondii	ABC1 family protein	0.0303	0.1518	1
Brugia malayi	GTP-binding nuclear protein RAN/TC4	0.0023	0.0064	0.0353
Schistosoma mansoni	ran	0.0023	0.0064	0.0353
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0334	0.1683	0.9269
Treponema pallidum	penicillin-binding protein (pbp-1)	0.0152	0.0735	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-4.568	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)	-4.556	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)	-4.477	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)	-4.445	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)	-4.35	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)	-4.343	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)	-4.287	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)	-4.285	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)	-4.259	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)	-4.062	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
Potency (functional)	3.5481 uM	PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (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: CHEMBL1997154

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 1627712