Detailed information for compound 937446
Basic information
Technical information
- Name: Unnamed compound
- MW: 619.605 | Formula: C28H25N7O8S
-
H donors: 6
H acceptors: 8
LogP: 2.45
Rotable bonds: 10
Rule of 5 violations (Lipinski): 3 - SMILES: Oc1ccc(c(c1)O)C1NC(=NC(=C1C(=O)Nc1cccc(c1)[N+](=O)[O-])C)Nc1ccc(cc1)S(=O)(=O)Nc1noc(c1)C
- InChi: 1S/C28H25N7O8S/c1-15-12-24(33-43-15)34-44(41,42)21-9-6-17(7-10-21)31-28-29-16(2)25(26(32-28)22-11-8-20(36)14-23(22)37)27(38)30-18-4-3-5-19(13-18)35(39)40/h3-14,26,36-37H,1-2H3,(H,30,38)(H,33,34)(H2,29,31,32)
- InChiKey: XRHFLWICCHJVKH-UHFFFAOYSA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | cyclin-dependent kinase 3 | References | |
| Homo sapiens | cyclin A2 | References | |
| Homo sapiens | cyclin A1 | 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 |
|---|---|---|---|---|---|
| Trypanosoma brucei | mitogen-activated protein kinase 5 | cyclin-dependent kinase 3 | 305 aa | 303 aa | 32.0 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trypanosoma cruzi | cyclin, putative | 0.009 | 0.0571 | 0.1685 |
| Leishmania major | dihydrofolate reductase-thymidylate synthase | 0.0277 | 0.335 | 1 |
| Trichomonas vaginalis | cyclin A, putative | 0.009 | 0.0571 | 1 |
| Trichomonas vaginalis | cyclin B, putative | 0.009 | 0.0571 | 1 |
| Leishmania major | cyclin | 0.009 | 0.0571 | 0.1685 |
| Echinococcus granulosus | dihydrofolate reductase | 0.0724 | 1 | 1 |
| Trichomonas vaginalis | cyclins, putative | 0.009 | 0.0571 | 1 |
| Brugia malayi | Cyclin, N-terminal domain containing protein | 0.009 | 0.0571 | 0.0564 |
| Loa Loa (eye worm) | hypothetical protein | 0.009 | 0.0571 | 0.0571 |
| Echinococcus granulosus | cyclin B | 0.009 | 0.0571 | 0.0564 |
| Echinococcus multilocularis | dihydrofolate reductase | 0.0724 | 1 | 1 |
| Plasmodium falciparum | bifunctional dihydrofolate reductase-thymidylate synthase | 0.0277 | 0.335 | 1 |
| Trichomonas vaginalis | cyclins, putative | 0.0062 | 0.0148 | 0.2487 |
| Trypanosoma cruzi | dihydrofolate reductase-thymidylate synthase | 0.0277 | 0.335 | 1 |
| Onchocerca volvulus | 0.009 | 0.0571 | 0.5 | |
| Trichomonas vaginalis | cyclin B, putative | 0.009 | 0.0571 | 1 |
| Loa Loa (eye worm) | CMGC/CDK/CDK5 protein kinase | 0.0052 | 0.0008 | 0.0008 |
| Trypanosoma cruzi | cyclin 6, putative | 0.009 | 0.0571 | 0.1685 |
| Echinococcus multilocularis | cyclin B | 0.009 | 0.0571 | 0.0564 |
| Leishmania major | CYC2-like cyclin, putative,cyclin 6, putative | 0.009 | 0.0571 | 0.1685 |
| Schistosoma mansoni | cyclin B | 0.009 | 0.0571 | 0.0564 |
| Trichomonas vaginalis | cyclin B, putative | 0.009 | 0.0571 | 1 |
| Mycobacterium ulcerans | dihydrofolate reductase DfrA | 0.0724 | 1 | 0.5 |
| Trypanosoma brucei | mitotic cyclin 6 | 0.009 | 0.0571 | 0.1685 |
| Toxoplasma gondii | bifunctional dihydrofolate reductase-thymidylate synthase | 0.0277 | 0.335 | 1 |
| Entamoeba histolytica | cyclin, putative | 0.009 | 0.0571 | 1 |
| Loa Loa (eye worm) | CMGC/CDK/CDC2 protein kinase | 0.0052 | 0.0008 | 0.0008 |
| Trichomonas vaginalis | cyclins, putative | 0.009 | 0.0571 | 1 |
| Loa Loa (eye worm) | CMGC/CDK/CDC2 protein kinase | 0.0052 | 0.0008 | 0.0008 |
| Trichomonas vaginalis | cyclins, putative | 0.009 | 0.0571 | 1 |
| Loa Loa (eye worm) | dihydrofolate reductase | 0.0724 | 1 | 1 |
| Trypanosoma brucei | dihydrofolate reductase-thymidylate synthase | 0.0277 | 0.335 | 1 |
| Trypanosoma cruzi | CYC2-like cyclin, putative | 0.009 | 0.0571 | 0.1685 |
| Giardia lamblia | G2/mitotic-specific cyclin B | 0.009 | 0.0571 | 1 |
| Brugia malayi | Cyclin, N-terminal domain containing protein | 0.009 | 0.0571 | 0.0564 |
| Plasmodium vivax | bifunctional dihydrofolate reductase-thymidylate synthase, putative | 0.0277 | 0.335 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0052 | 0.0014 | 0.0014 |
| Trichomonas vaginalis | cyclin B, putative | 0.009 | 0.0571 | 1 |
| Trypanosoma cruzi | cyclin, putative | 0.009 | 0.0571 | 0.1685 |
| Chlamydia trachomatis | dihydrofolate reductase | 0.0724 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.009 | 0.0571 | 0.0571 |
| Trichomonas vaginalis | cyclins, putative | 0.009 | 0.0571 | 1 |
| Brugia malayi | Dihydrofolate reductase | 0.0724 | 1 | 1 |
| Mycobacterium leprae | DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) | 0.0724 | 1 | 0.5 |
| Mycobacterium tuberculosis | Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) | 0.0724 | 1 | 0.5 |
| Schistosoma mansoni | dihydrofolate reductase | 0.0724 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| GI50 (functional) | = 2.94 uM | Growth inhibition of human A431 cells after 2 days by sulforhodamine B assay | ChEMBL. | 20045222 |
| GI50 (functional) | = 16.6 uM | Growth inhibition of human HCT116 cells after 2 days by sulforhodamine B assay | ChEMBL. | 20045222 |
| IC50 (binding) | = 0.9 uM | Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect Sf21 cells after 10 mins | ChEMBL. | 20045222 |
| IC50 (binding) | > 100 uM | Inhibition of EGFR | ChEMBL. | 20045222 |
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: CHEMBL1077070
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.