Detailed information for compound 989878

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 437.533 | Formula: C28H27N3O2
  • H donors: 2 H acceptors: 2 LogP: 4.78 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1NC(=O)c2c(/C/1=C/Nc1ccc(cc1)CN1CCCCC1)cc(cc2)c1ccccc1
  • InChi: 1S/C28H27N3O2/c32-27-24-14-11-22(21-7-3-1-4-8-21)17-25(24)26(28(33)30-27)18-29-23-12-9-20(10-13-23)19-31-15-5-2-6-16-31/h1,3-4,7-14,17-18,29H,2,5-6,15-16,19H2,(H,30,32,33)/b26-18-
  • InChiKey: PEOQCICSSJXJHR-ITYLOYPMSA-N  


Substructure search Similarity search

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 4 Starlite/ChEMBL References
Homo sapiens cyclin D1 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
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei mitogen-activated protein kinase 5 cyclin-dependent kinase 4 303 aa 312 aa 29.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis cyclin A, putative 0.0021 0.0025 0.5
Plasmodium falciparum thioredoxin reductase 0.0035 0.0093 0.0256
Mycobacterium tuberculosis Probable dehydrogenase 0.008 0.0315 0.8342
Leishmania major trypanothione reductase 0.0035 0.0093 0.0256
Trichomonas vaginalis cyclins, putative 0.0021 0.0025 0.5
Echinococcus multilocularis thioredoxin glutathione reductase 0.0035 0.0093 0.0237
Mycobacterium tuberculosis Probable oxidoreductase 0.0089 0.036 1
Brugia malayi Telomerase reverse transcriptase 0.1488 0.7247 1
Plasmodium falciparum glutathione reductase 0.0035 0.0093 0.0256
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0604 0.2893 1
Loa Loa (eye worm) glutathione reductase 0.0035 0.0093 1
Brugia malayi Thioredoxin reductase 0.0035 0.0093 0.0094
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0559 0.2673 1
Plasmodium falciparum telomerase reverse transcriptase 0.0559 0.2673 1
Plasmodium vivax telomerase reverse transcriptase, putative 0.0559 0.2673 1
Toxoplasma gondii RNA-directed DNA polymerase 0.0559 0.2673 1
Trichomonas vaginalis cyclins, putative 0.0021 0.0025 0.5
Giardia lamblia Telomerase catalytic subunit 0.0559 0.2673 1
Trichomonas vaginalis cyclin D, putative 0.0021 0.0025 0.5
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0089 0.036 1
Entamoeba histolytica cyclin, putative 0.0021 0.0025 0.5
Trichomonas vaginalis cyclin B, putative 0.0021 0.0025 0.5
Trypanosoma cruzi trypanothione reductase, putative 0.0035 0.0093 0.0256
Entamoeba histolytica cyclin family protein 0.0021 0.0025 0.5
Leishmania major telomerase reverse transcriptase, putative 0.0559 0.2673 1
Mycobacterium tuberculosis Probable reductase 0.008 0.0315 0.8342
Brugia malayi glutathione reductase 0.0035 0.0093 0.0094
Trichomonas vaginalis conserved hypothetical protein 0.0021 0.0025 0.5
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0089 0.036 1
Trichomonas vaginalis cyclin B, putative 0.0021 0.0025 0.5
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.008 0.0315 0.8342
Trichomonas vaginalis cyclin B, putative 0.0021 0.0025 0.5
Trichomonas vaginalis cyclin B3, putative 0.0021 0.0025 0.5
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.008 0.0315 0.8342
Trichomonas vaginalis cyclin D, putative 0.0021 0.0025 0.5
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.008 0.0315 0.8342
Loa Loa (eye worm) thioredoxin reductase 0.0035 0.0093 1
Trichomonas vaginalis cyclins, putative 0.0021 0.0025 0.5
Mycobacterium tuberculosis Putative ferredoxin reductase 0.008 0.0315 0.8342
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0089 0.036 1
Trichomonas vaginalis cyclin B, putative 0.0021 0.0025 0.5
Trichomonas vaginalis cyclin B, putative 0.0021 0.0025 0.5
Trichomonas vaginalis cyclins, putative 0.0021 0.0025 0.5
Toxoplasma gondii thioredoxin reductase 0.0035 0.0093 0.0349
Trypanosoma brucei telomerase reverse transcriptase 0.0559 0.2673 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0035 0.0093 1
Entamoeba histolytica cyclin family protein 0.0021 0.0025 0.5
Trichomonas vaginalis cyclins, putative 0.0021 0.0025 0.5
Trypanosoma brucei trypanothione reductase 0.0035 0.0093 0.0256
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0559 0.2673 1
Entamoeba histolytica cyclin, putative 0.0021 0.0025 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.32 uM Inhibition of CDK4/cyclin D1 expressed in Sf9 cells-baculovirus system assessed as retinoblastoma susceptibility gene product phosphorylation ChEMBL. 18494457
IC50 (functional) = 2.4 uM Antiproliferative activity against human HCT116 cells by SRB method ChEMBL. 18494457
IC50 (functional) = 2.9 uM Antiproliferative activity against human MCF7 cells by SRB method ChEMBL. 18494457
IC50 (binding) > 50 uM Inhibition of CDK1/Cyclin B1 expressed in Sf9 cells-baculovirus system assessed as retinoblastoma susceptibility gene product phosphorylation ChEMBL. 18494457
IC50 (binding) > 50 uM Inhibition of CDK2/cyclin E expressed in Sf9 cells-baculovirus system assessed as retinoblastoma susceptibility gene product phosphorylation ChEMBL. 18494457

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 18494457

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.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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