Detailed information for compound 171948
Basic information
Technical information
- Name: Unnamed compound
- MW: 424.494 | Formula: C26H24N4O2
-
H donors: 2
H acceptors: 2
LogP: 3.04
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: CN(CC1Cn2cc(c3c2c(C1)ccc3)C1=C(C(=O)NC1=O)c1c[nH]c2c1cccc2)C
- InChi: 1S/C26H24N4O2/c1-29(2)12-15-10-16-6-5-8-18-20(14-30(13-15)24(16)18)23-22(25(31)28-26(23)32)19-11-27-21-9-4-3-7-17(19)21/h3-9,11,14-15,27H,10,12-13H2,1-2H3,(H,28,31,32)
- InChiKey: APQZPPCCOLEAKP-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 D1 | Starlite/ChEMBL | References |
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 | cyclins, putative | 0.0021 | 0.3275 | 0.5 |
| Trichomonas vaginalis | cyclin D, putative | 0.0021 | 0.3275 | 0.5 |
| Trichomonas vaginalis | cyclin B, putative | 0.0021 | 0.3275 | 0.5 |
| Onchocerca volvulus | 0.0021 | 0.3275 | 0.5 | |
| Trichomonas vaginalis | cyclin B, putative | 0.0021 | 0.3275 | 0.5 |
| Entamoeba histolytica | cyclin, putative | 0.0021 | 0.3275 | 0.5 |
| Mycobacterium tuberculosis | Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) | 0.0032 | 1 | 0.5 |
| Entamoeba histolytica | cyclin, putative | 0.0021 | 0.3275 | 0.5 |
| Giardia lamblia | G2/mitotic-specific cyclin B | 0.0021 | 0.3275 | 0.5 |
| Echinococcus multilocularis | isocitrate dehydrogenase | 0.0032 | 1 | 1 |
| Trichomonas vaginalis | cyclin B3, putative | 0.0021 | 0.3275 | 0.5 |
| Brugia malayi | Isocitrate dehydrogenase | 0.0032 | 1 | 1 |
| Echinococcus granulosus | NADP dependent isocitrate dehydrogenase | 0.0032 | 1 | 1 |
| Echinococcus multilocularis | NADP dependent isocitrate dehydrogenase | 0.0032 | 1 | 1 |
| Trichomonas vaginalis | cyclin B, putative | 0.0021 | 0.3275 | 0.5 |
| Toxoplasma gondii | isocitrate dehydrogenase | 0.0032 | 1 | 1 |
| Plasmodium falciparum | isocitrate dehydrogenase [NADP], mitochondrial | 0.0032 | 1 | 1 |
| Trichomonas vaginalis | cyclins, putative | 0.0021 | 0.3275 | 0.5 |
| Giardia lamblia | Hypothetical protein | 0.0021 | 0.3275 | 0.5 |
| Trypanosoma cruzi | isocitrate dehydrogenase, putative | 0.0032 | 1 | 1 |
| Trypanosoma brucei | isocitrate dehydrogenase, putative | 0.0032 | 1 | 1 |
| Trichomonas vaginalis | cyclin D, putative | 0.0021 | 0.3275 | 0.5 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0021 | 0.3275 | 0.5 |
| Trichomonas vaginalis | cyclins, putative | 0.0021 | 0.3275 | 0.5 |
| Giardia lamblia | Cyclin A | 0.0021 | 0.3275 | 0.5 |
| Echinococcus multilocularis | isocitrate dehydrogenase 2 (NADP+) | 0.0032 | 1 | 1 |
| Echinococcus multilocularis | NADP dependent isocitrate dehydrogenase | 0.0032 | 1 | 1 |
| Plasmodium vivax | isocitrate dehydrogenase [NADP], mitochondrial, putative | 0.0032 | 1 | 0.5 |
| Schistosoma mansoni | NADP-specific isocitrate dehydrogenase | 0.0032 | 1 | 1 |
| Trypanosoma brucei | isocitrate dehydrogenase [NADP], mitochondrial precursor, putative | 0.0032 | 1 | 1 |
| Toxoplasma gondii | isocitrate dehydrogenase | 0.0032 | 1 | 1 |
| Trichomonas vaginalis | cyclins, putative | 0.0021 | 0.3275 | 0.5 |
| Trichomonas vaginalis | cyclin A, putative | 0.0021 | 0.3275 | 0.5 |
| Echinococcus multilocularis | NADP dependent isocitrate dehydrogenase | 0.0032 | 1 | 1 |
| Trichomonas vaginalis | cyclin B, putative | 0.0021 | 0.3275 | 0.5 |
| Trichomonas vaginalis | cyclin B, putative | 0.0021 | 0.3275 | 0.5 |
| Trichomonas vaginalis | cyclins, putative | 0.0021 | 0.3275 | 0.5 |
| Entamoeba histolytica | cyclin family protein | 0.0021 | 0.3275 | 0.5 |
| Trypanosoma cruzi | isocitrate dehydrogenase [NADP], mitochondrial precursor, putative | 0.0032 | 1 | 1 |
| Leishmania major | isocitrate dehydrogenase [NADP], mitochondrial precursor, putative | 0.0032 | 1 | 1 |
| Entamoeba histolytica | cyclin family protein | 0.0021 | 0.3275 | 0.5 |
| Loa Loa (eye worm) | isocitrate dehydrogenase | 0.0032 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Fold increase (functional) | = 1 | G1 cell cycle arrest (fold increase over control) in HCT-116 cells at IC50 | ChEMBL. | 15149644 |
| Fold increase (functional) | = 1.17 | G1 cell cycle arrest (fold increase over control) in HCT-116 cells at 3*IC50 | ChEMBL. | 15149644 |
| IC50 (binding) | 0 uM | Inhibition of Cyclin E-cyclin-dependent kinase 2 mediated RbING-phosphorylation (not tested) | ChEMBL. | 15149644 |
| IC50 (binding) | 0 uM | Inhibition of protein kinase A mediated histone phosphorylation (not tested) | ChEMBL. | 15149644 |
| IC50 (functional) | = 0.77 uM | Antiproliferative activity against HCT-116 (human colon carcinoma) cell line. | ChEMBL. | 15149644 |
| IC50 (functional) | = 0.77 uM | Antiproliferative activity against HCT-116 (human colon carcinoma) cell line. | ChEMBL. | 15149644 |
| IC50 (binding) | = 0.898 uM | Inhibition of Cyclin D1-cyclin-dependent kinase 4. | ChEMBL. | 15149644 |
| IC50 (binding) | = 0.898 uM | Inhibition of Cyclin D1-cyclin-dependent kinase 4. | ChEMBL. | 15149644 |
| IC50 (functional) | = 4.75 uM | Antiproliferative activity against NCIH-460 (human lung) cell line. | ChEMBL. | 15149644 |
| IC50 (functional) | = 4.75 uM | Antiproliferative activity against NCIH-460 (human lung) cell line. | ChEMBL. | 15149644 |
| S | 0 mg ml-1 | Solubility measured in 10% solution in EtOH.; NT= not tested | ChEMBL. | 15149644 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | ChEMBL23 | 15149644 |
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: 22556677
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.