Detailed information for compound 34044
Basic information
Technical information
- Name: Unnamed compound
- MW: 552.362 | Formula: C27H19Cl2N3O6
-
H donors: 3
H acceptors: 4
LogP: 2.92
Rotable bonds: 2
Rule of 5 violations (Lipinski): 2 - SMILES: CO[C@@H]1[C@@H](CO)O[C@@H]2[C@H]([C@H]1O)n1c3c4n2c2c(Cl)cccc2c4c2c(c3c3c1c(Cl)ccc3)c(=O)[nH]c2=O
- InChi: 1S/C27H19Cl2N3O6/c1-37-24-13(8-33)38-27-22(23(24)34)31-18-9(4-2-6-11(18)28)14-16-17(26(36)30-25(16)35)15-10-5-3-7-12(29)19(10)32(27)21(15)20(14)31/h2-7,13,22-24,27,33-34H,8H2,1H3,(H,30,35,36)/t13-,22+,23-,24-,27-/m1/s1
- InChiKey: CVMBLBYULFRRNC-CCNUMVSGSA-N
Network
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Synonyms
No synonyms found for this compound
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 |
|---|---|---|---|---|
| Trichomonas vaginalis | NADPH fad oxidoreductase, putative | 0.0301 | 0.8159 | 0.8159 |
| Trypanosoma brucei | NADPH-cytochrome p450 reductase, putative | 0.034 | 1 | 1 |
| Entamoeba histolytica | type A flavoprotein, putative | 0.013 | 0 | 0.5 |
| Trypanosoma cruzi | p450 reductase, putative | 0.034 | 1 | 1 |
| Schistosoma mansoni | cathepsin D (A01 family) | 0.0296 | 0.7922 | 0.7453 |
| Giardia lamblia | Hypothetical protein | 0.0301 | 0.8159 | 0.5 |
| Schistosoma mansoni | NADPH flavin oxidoreductase | 0.0171 | 0.1964 | 0.0151 |
| Leishmania major | NADPH-cytochrome p450 reductase-like protein | 0.034 | 1 | 1 |
| Echinococcus granulosus | NADPH cytochrome P450 reductase | 0.034 | 1 | 1 |
| Trypanosoma brucei | NADPH-dependent diflavin oxidoreductase 1 | 0.034 | 1 | 1 |
| Entamoeba histolytica | type A flavoprotein, putative | 0.013 | 0 | 0.5 |
| Schistosoma mansoni | cathepsin D (A01 family) | 0.0296 | 0.7922 | 0.7453 |
| Trypanosoma cruzi | NADPH-dependent FMN/FAD containing oxidoreductase, putative | 0.034 | 1 | 1 |
| Leishmania major | cytochrome P450 reductase, putative | 0.0301 | 0.8159 | 0.8159 |
| Trypanosoma brucei | NADPH--cytochrome P450 reductase, putative | 0.034 | 1 | 1 |
| Loa Loa (eye worm) | FAD binding domain-containing protein | 0.021 | 0.3805 | 0.3805 |
| Plasmodium vivax | flavodoxin domain containing protein | 0.0301 | 0.8159 | 0.8159 |
| Plasmodium vivax | NADPH-cytochrome p450 reductase, putative | 0.034 | 1 | 1 |
| Chlamydia trachomatis | sulfite reductase | 0.021 | 0.3805 | 0.5 |
| Entamoeba histolytica | type A flavoprotein, putative | 0.013 | 0 | 0.5 |
| Echinococcus multilocularis | NADPH cytochrome P450 reductase | 0.034 | 1 | 1 |
| Toxoplasma gondii | flavodoxin domain-containing protein | 0.0169 | 0.1841 | 0.5 |
| Plasmodium falciparum | nitric oxide synthase, putative | 0.034 | 1 | 1 |
| Treponema pallidum | flavodoxin | 0.013 | 0 | 0.5 |
| Giardia lamblia | Nitric oxide synthase, inducible | 0.0301 | 0.8159 | 0.5 |
| Schistosoma mansoni | cytochrome P450 reductase | 0.034 | 1 | 1 |
| Brugia malayi | FAD binding domain containing protein | 0.021 | 0.3805 | 0.3805 |
| Echinococcus granulosus | NADPH dependent diflavin oxidoreductase 1 | 0.034 | 1 | 1 |
| Loa Loa (eye worm) | FAD binding domain-containing protein | 0.034 | 1 | 1 |
| Trypanosoma cruzi | cytochrome P450 reductase, putative | 0.034 | 1 | 1 |
| Echinococcus multilocularis | NADPH dependent diflavin oxidoreductase 1 | 0.034 | 1 | 1 |
| Trichomonas vaginalis | sulfite reductase, putative | 0.034 | 1 | 1 |
| Entamoeba histolytica | type A flavoprotein, putative | 0.013 | 0 | 0.5 |
| Mycobacterium ulcerans | formate dehydrogenase H FdhF | 0.034 | 1 | 0.5 |
| Leishmania major | p450 reductase, putative | 0.034 | 1 | 1 |
| Trypanosoma cruzi | cytochrome P450 reductase, putative | 0.034 | 1 | 1 |
| Brugia malayi | FAD binding domain containing protein | 0.034 | 1 | 1 |
| Entamoeba histolytica | type A flavoprotein, putative | 0.013 | 0 | 0.5 |
| Toxoplasma gondii | flavodoxin domain-containing protein | 0.0169 | 0.1841 | 0.5 |
| Trypanosoma brucei | NADPH--cytochrome P450 reductase, putative | 0.034 | 1 | 1 |
| Schistosoma mansoni | 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase | 0.021 | 0.3805 | 0.2407 |
| Loa Loa (eye worm) | hypothetical protein | 0.034 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (functional) | = 75 % | Effect on the cell cycle of L1210 cells and expressed as percent of L1210 cells in G2+M phases at 5 uM concentration | ChEMBL. | 11882002 |
| Activity (functional) | = 75 % | Effect on the cell cycle of L1210 cells and expressed as percent of L1210 cells in G2+M phases at 5 uM concentration | ChEMBL. | 11882002 |
| IC50 (functional) | = 0.8 uM | Antiproliferative activity in vitro against K-562 (human leukemia) cell line. | ChEMBL. | 11882002 |
| IC50 (functional) | = 0.8 uM | Antiproliferative activity in vitro against K-562 (human leukemia) cell line. | ChEMBL. | 11882002 |
| IC50 (functional) | = 1.3 uM | Antiproliferative activity tested in vitro against L1210 (murine leukemia) cell line. | ChEMBL. | 11882002 |
| IC50 (functional) | = 1.3 uM | Antiproliferative activity tested in vitro against L1210 (murine leukemia) cell line. | ChEMBL. | 11882002 |
| IC50 (functional) | = 3.3 uM | Antiproliferative activity in vitro against A549 (human non-small lung carcinoma) cell line. | ChEMBL. | 11882002 |
| IC50 (functional) | = 3.3 uM | Antiproliferative activity in vitro against A549 (human non-small lung carcinoma) cell line. | ChEMBL. | 11882002 |
| IC50 (functional) | = 3.5 uM | Antiproliferative activity in vitro against HT-29 (human colon carcinoma) cell line. | ChEMBL. | 11882002 |
| IC50 (functional) | = 3.5 uM | Antiproliferative activity in vitro against HT-29 (human colon carcinoma) cell line. | ChEMBL. | 11882002 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | ChEMBL23 | 11882002 | |
| Mus musculus | ChEMBL23 | 11882002 |
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
No external resources registered for this compound
Bibliographic References
1 literature reference was collected for this gene.
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