Detailed information for compound 49108
Basic information
Technical information
- TDR Targets ID: 49108
- Name: [4-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl- 9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]ca rbamoyl]phenyl] acetate
- MW: 535.608 | Formula: C29H29NO7S
-
H donors: 1
H acceptors: 3
LogP: 3.91
Rotable bonds: 9
Rule of 5 violations (Lipinski): 2 - SMILES: CSc1ccc2c(cc1=O)[C@H](CCc1c2c(OC)c(c(c1)OC)OC)NC(=O)c1ccc(cc1)OC(=O)C
- InChi: 1S/C29H29NO7S/c1-16(31)37-19-9-6-17(7-10-19)29(33)30-22-12-8-18-14-24(34-2)27(35-3)28(36-4)26(18)20-11-13-25(38-5)23(32)15-21(20)22/h6-7,9-11,13-15,22H,8,12H2,1-5H3,(H,30,33)/t22-/m0/s1
- InChiKey: SGYHIXFRQZKXIO-QFIPXVFZSA-N
Network
Hover on a compound node to display the structore
Synonyms
- acetic acid [4-[oxo-[[(7S)-1,2,3-trimethoxy-10-(methylthio)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]methyl]phenyl] ester
- [4-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl] ethanoate
- acetic acid [4-[[(7S)-9-keto-1,2,3-trimethoxy-10-(methylthio)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl] ester
- [4-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[d]heptalen-7-yl]carbamoyl]phenyl] acetate
- acetic acid [4-[oxo-[[(7S)-1,2,3-trimethoxy-10-(methylthio)-9-oxo-6,7-dihydro-5H-benzo[d]heptalen-7-yl]amino]methyl]phenyl] ester
- acetic acid [4-[[(7S)-9-keto-1,2,3-trimethoxy-10-(methylthio)-6,7-dihydro-5H-benzo[d]heptalen-7-yl]carbamoyl]phenyl] ester
- [4-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[d]heptalen-7-yl]carbamoyl]phenyl] ethanoate
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | tubulin, beta 2B class IIb | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Plasmodium falciparum | tubulin gamma chain | tubulin, beta 2B class IIb | 445 aa | 438 aa | 32.9 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Giardia lamblia | Beta tubulin | 0.003 | 0 | 0.5 |
| Echinococcus multilocularis | thymidylate synthase | 0.0339 | 1 | 1 |
| Plasmodium vivax | bifunctional dihydrofolate reductase-thymidylate synthase, putative | 0.0339 | 1 | 1 |
| Plasmodium falciparum | bifunctional dihydrofolate reductase-thymidylate synthase | 0.0339 | 1 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0161 | 0.4251 | 1 |
| Leishmania major | dihydrofolate reductase-thymidylate synthase | 0.0339 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.0161 | 0.4251 | 0.4251 |
| Trypanosoma cruzi | dihydrofolate reductase-thymidylate synthase, putative | 0.0161 | 0.4251 | 0.4251 |
| Schistosoma mansoni | bifunctional dihydrofolate reductase-thymidylate synthase | 0.0339 | 1 | 1 |
| Entamoeba histolytica | tubulin family protein | 0.003 | 0 | 0.5 |
| Mycobacterium ulcerans | thymidylate synthase | 0.0339 | 1 | 0.5 |
| Toxoplasma gondii | bifunctional dihydrofolate reductase-thymidylate synthase | 0.0339 | 1 | 1 |
| Onchocerca volvulus | 0.0339 | 1 | 0.5 | |
| Mycobacterium tuberculosis | Probable thymidylate synthase ThyA (ts) (TSASE) | 0.0339 | 1 | 1 |
| Trypanosoma cruzi | dihydrofolate reductase-thymidylate synthase | 0.0339 | 1 | 1 |
| Echinococcus granulosus | thymidylate synthase | 0.0339 | 1 | 1 |
| Entamoeba histolytica | tubulin family protein | 0.003 | 0 | 0.5 |
| Giardia lamblia | Beta tubulin | 0.003 | 0 | 0.5 |
| Mycobacterium leprae | PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) | 0.0339 | 1 | 0.5 |
| Trypanosoma brucei | dihydrofolate reductase-thymidylate synthase | 0.0339 | 1 | 1 |
| Giardia lamblia | Beta tubulin | 0.003 | 0 | 0.5 |
| Loa Loa (eye worm) | thymidylate synthase | 0.0339 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| GI50 (functional) | -8.59 | 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) | = -8.11 | In vitro cytotoxicity against SR cell line. | ChEMBL. | 8496915 |
| GI50 (functional) | = -7.84 | In vitro cytotoxicity against DMS114 cell line. | ChEMBL. | 8496915 |
| GI50 (functional) | = -7.82 | In vitro cytotoxicity against OVCAR cell line. | ChEMBL. | 8496915 |
| GI50 (functional) | -7.772 | 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) | = -7.71 | In vitro cytotoxicity against SK-MEL-5 cell line. | ChEMBL. | 8496915 |
| GI50 (functional) | -7.674 | 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) | = -7.67 | In vitro cytotoxicity against SNB-19 cell line. | ChEMBL. | 8496915 |
| GI50 (functional) | -7.489 | 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) | -7.471 | 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) | -7.466 | 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) | > -7 | In vitro cytotoxicity against A549/ATCC cell line. | ChEMBL. | 8496915 |
| GI50 (functional) | > -7 | In vitro cytotoxicity against HCT-15 cell line. | ChEMBL. | 8496915 |
| GI50 (functional) | -6.364 | 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 |
| IC50 (functional) | = 2.1 uM | In vitro inhibition of tubulin polymerization. | ChEMBL. | 8496915 |
| IC50 (functional) | = 2.1 uM | In vitro inhibition of tubulin polymerization. | ChEMBL. | 8496915 |
| Log GI50 (functional) | = -8.11 | In vitro cytotoxicity against SR cell line. | ChEMBL. | 8496915 |
| Log GI50 (functional) | = -7.84 | In vitro cytotoxicity against DMS114 cell line. | ChEMBL. | 8496915 |
| Log GI50 (functional) | = -7.82 | In vitro cytotoxicity against OVCAR cell line. | ChEMBL. | 8496915 |
| Log GI50 (functional) | = -7.71 | In vitro cytotoxicity against SK-MEL-5 cell line. | ChEMBL. | 8496915 |
| Log GI50 (functional) | = -7.67 | In vitro cytotoxicity against SNB-19 cell line. | ChEMBL. | 8496915 |
| Log GI50 (functional) | = -7.56 | In vitro cytotoxicity against RXF cell line. | ChEMBL. | 8496915 |
| Log GI50 (functional) | > -7 | In vitro cytotoxicity against A549/ATCC cell line. | ChEMBL. | 8496915 |
| Log GI50 (functional) | > -7 | In vitro cytotoxicity against HCT-15 cell line. | ChEMBL. | 8496915 |
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
- PubChem: 10256627
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.