Detailed information for compound 1612506
Basic information
Technical information
- TDR Targets ID: 1612506
- Name: tetramethyl (1R,5R,7R,8S,9S)-3-[(E)-3-(4-chlo rophenyl)prop-2-enoyl]oxy-1-hydroxy-7-phenylb icyclo[3.3.1]non-3-ene-2,4,8,9-tetracarboxyla te
- MW: 627.035 | Formula: C32H31ClO11
-
H donors: 1
H acceptors: 6
LogP: 4.02
Rotable bonds: 13
Rule of 5 violations (Lipinski): 2 - SMILES: COC(=O)C1=C(OC(=O)/C=C/c2ccc(cc2)Cl)C(C(=O)OC)[C@@]2([C@H]([C@H]1C[C@H]([C@@H]2C(=O)OC)c1ccccc1)C(=O)OC)O
- InChi: 1S/C32H31ClO11/c1-40-28(35)23-21-16-20(18-8-6-5-7-9-18)24(29(36)41-2)32(39,25(21)30(37)42-3)26(31(38)43-4)27(23)44-22(34)15-12-17-10-13-19(33)14-11-17/h5-15,20-21,24-26,39H,16H2,1-4H3/b15-12+/t20-,21-,24+,25+,26?,32+/m0/s1
- InChiKey: RHNSIKHBGRFOHZ-OBQGSNGKSA-N
Network
Hover on a compound node to display the structore
Synonyms
- tetramethyl (1R,5R,7R,8S,9S)-3-[3-(4-chlorophenyl)prop-2-enoyloxy]-1-hydroxy-7-phenylbicyclo[3.3.1]non-3-ene-2,4,8,9-tetracarboxylate
- tetramethyl (1R,5R,7R,8S,9S)-3-[3-(4-chlorophenyl)prop-2-enoyloxy]-1-hydroxy-7-phenyl-bicyclo[3.3.1]non-3-ene-2,4,8,9-tetracarboxylate
- tetramethyl (1R,5R,7R,8S,9S)-3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxy-1-hydroxy-7-phenyl-bicyclo[3.3.1]non-3-ene-2,4,8,9-tetracarboxylate
- (1R,5R,7R,8S,9S)-3-[3-(4-chlorophenyl)-1-oxoprop-2-enoxy]-1-hydroxy-7-phenylbicyclo[3.3.1]non-3-ene-2,4,8,9-tetracarboxylic acid tetramethyl ester
- (1R,5R,7R,8S,9S)-3-[(E)-3-(4-chlorophenyl)-1-oxoprop-2-enoxy]-1-hydroxy-7-phenylbicyclo[3.3.1]non-3-ene-2,4,8,9-tetracarboxylic acid tetramethyl ester
- (1R,5R,7R,8S,9S)-3-[3-(4-chlorophenyl)acryloyl]oxy-1-hydroxy-7-phenyl-bicyclo[3.3.1]non-3-ene-2,4,8,9-tetracarboxylic acid tetramethyl ester
- (1R,5R,7R,8S,9S)-3-[(E)-3-(4-chlorophenyl)acryloyl]oxy-1-hydroxy-7-phenyl-bicyclo[3.3.1]non-3-ene-2,4,8,9-tetracarboxylic acid tetramethyl ester
- NSC705291
- NCI60_037588
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
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Onchocerca volvulus | 0.0029 | 0 | 0.5 | |
| Trypanosoma cruzi | hypothetical protein, conserved | 0.0029 | 0 | 0.5 |
| Leishmania major | hypothetical protein, conserved | 0.0029 | 0 | 0.5 |
| Entamoeba histolytica | hypothetical protein | 0.0076 | 0.0254 | 0.5 |
| Brugia malayi | hypothetical protein | 0.0076 | 0.0254 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0163 | 0.0725 | 1 |
| Mycobacterium ulcerans | hypothetical protein | 0.0029 | 0 | 0.5 |
| Echinococcus multilocularis | Basic leucine zipper (bZIP) transcription | 0.0076 | 0.0254 | 0.3504 |
| Mycobacterium leprae | Probable lipase LipE | 0.0029 | 0 | 0.5 |
| Trypanosoma brucei | hypothetical protein, conserved | 0.0029 | 0 | 0.5 |
| Echinococcus granulosus | Basic leucine zipper bZIP transcription | 0.0076 | 0.0254 | 0.3504 |
| Entamoeba histolytica | hypothetical protein | 0.0076 | 0.0254 | 0.5 |
| Plasmodium vivax | hypothetical protein, conserved | 0.0029 | 0 | 0.5 |
| Trichomonas vaginalis | penicillin-binding protein, putative | 0.0029 | 0 | 0.5 |
| Echinococcus granulosus | geminin | 0.0163 | 0.0725 | 1 |
| Toxoplasma gondii | hypothetical protein | 0.1873 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.1873 | 1 | 1 |
| Echinococcus multilocularis | geminin | 0.0163 | 0.0725 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0076 | 0.0254 | 0.3504 |
| Schistosoma mansoni | hypothetical protein | 0.0163 | 0.0725 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0076 | 0.0254 | 0.5 |
| Trypanosoma cruzi | hypothetical protein, conserved | 0.0029 | 0 | 0.5 |
| Schistosoma mansoni | transcription factor LCR-F1 | 0.0076 | 0.0254 | 0.3504 |
| Mycobacterium tuberculosis | Possible penicillin-binding protein | 0.0186 | 0.085 | 1 |
| Trichomonas vaginalis | D-aminoacylase, putative | 0.0029 | 0 | 0.5 |
| Trichomonas vaginalis | penicillin-binding protein, putative | 0.0029 | 0 | 0.5 |
| Onchocerca volvulus | 0.0029 | 0 | 0.5 | |
| Mycobacterium ulcerans | fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE | 0.0029 | 0 | 0.5 |
| Entamoeba histolytica | hypothetical protein | 0.0076 | 0.0254 | 0.5 |
| Trichomonas vaginalis | D-aminoacylase, putative | 0.0029 | 0 | 0.5 |
| Loa Loa (eye worm) | inward rectifying k channel family protein 1 | 0.1873 | 1 | 1 |
| Mycobacterium leprae | conserved hypothetical protein | 0.0029 | 0 | 0.5 |
| Mycobacterium ulcerans | esterase/lipase LipP | 0.0029 | 0 | 0.5 |
| Trichomonas vaginalis | esterase, putative | 0.0029 | 0 | 0.5 |
| Mycobacterium ulcerans | lipase LipD | 0.0029 | 0 | 0.5 |
| Mycobacterium ulcerans | beta-lactamase | 0.0029 | 0 | 0.5 |
| Trichomonas vaginalis | D-aminoacylase, putative | 0.0029 | 0 | 0.5 |
| Onchocerca volvulus | 0.0029 | 0 | 0.5 | |
| Loa Loa (eye worm) | hypothetical protein | 0.1873 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| GI50 (functional) | -5.589 | 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) | -5.463 | 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) | -5.446 | 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) | -5.419 | 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) | -5.33 | 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) | -5.324 | 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) | -5.306 | 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) | -5.15 | 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) | -5.136 | 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) | -5.133 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal 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.
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: CHEMBL1973476
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.