Detailed information for compound 1526797

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 694.247 | Formula: C33H40ClN9O4S
  • H donors: 5 H acceptors: 7 LogP: 5.16 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC[C@@H](Nc1nc(Nc2ccc(c(c2)Cl)C(=O)NCCNS(=O)(=O)c2cccc3c2cccc3N(C)C)c2c(n1)n(cn2)C(C)C)CO
  • InChi: 1S/C33H40ClN9O4S/c1-6-21(18-44)39-33-40-30(29-31(41-33)43(19-36-29)20(2)3)38-22-13-14-25(26(34)17-22)32(45)35-15-16-37-48(46,47)28-12-8-9-23-24(28)10-7-11-27(23)42(4)5/h7-14,17,19-21,37,44H,6,15-16,18H2,1-5H3,(H,35,45)(H2,38,39,40,41)/t21-/m1/s1
  • InChiKey: JABARHGOSMRFSR-OAQYLSRUSA-N  


Substructure search Similarity search

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
Brugia malayi hypothetical protein 0.0127 0.428 0.5
Schistosoma mansoni hypothetical protein 0.0176 0.7118 0.7118
Mycobacterium tuberculosis Probable ATP synthase a chain AtpB (protein 6) 0.0225 1 0.5
Echinococcus multilocularis geminin 0.0176 0.7118 0.5
Mycobacterium ulcerans F0F1 ATP synthase subunit A 0.0225 1 0.5
Echinococcus granulosus geminin 0.0176 0.7118 0.5
Schistosoma mansoni hypothetical protein 0.0176 0.7118 0.7118
Wolbachia endosymbiont of Brugia malayi ATP synthase F0F1 subunit A 0.0225 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0127 0.428 0.5
Onchocerca volvulus Huntingtin homolog 0.0127 0.428 0.5
Onchocerca volvulus Huntingtin homolog 0.0127 0.428 0.5
Schistosoma mansoni ATP synthase F0 subunit 6 0.0225 1 1
Loa Loa (eye worm) hypothetical protein 0.0127 0.428 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 8.87 % Induction of apoptosis in human MCF7 cells assessed as early apoptotic cells at 10 uM after 24 hrs using annexinV-propidium iodide staining by flow cytometry (Rvb = 4.24%) ChEMBL. 21440449
Activity (functional) = 16.74 % Induction of apoptosis in human MCF7 cells assessed as late apoptotic cells at 10 uM after 24 hrs using annexinV-propidium iodide staining by flow cytometry (Rvb = 13.35%) ChEMBL. 21440449
Activity (functional) = 22.14 % Induction of apoptosis in human MCF7 cells assessed as necrotic cells at 10 uM after 24 hrs using annexinV-propidium iodide staining by flow cytometry (Rvb = 12.09%) ChEMBL. 21440449
Activity (functional) = 52.26 % Induction of apoptosis in human MCF7 cells assessed as viable cells at 10 uM after 24 hrs using annexinV-propidium iodide staining by flow cytometry (Rvb = 70.32%) ChEMBL. 21440449
IC50 (functional) = 4.86 uM Antiproliferative activity against estrogen receptor-deficient human MDA-MB-231 cells after 48 hrs by WST-1 assay ChEMBL. 21440449
IC50 (functional) = 19.05 uM Antiproliferative activity against human MCF7 cells expressing estrogen receptor after 48 hrs by WST-1 assay ChEMBL. 21440449
Inhibition (binding) = 16 % Inhibition of human CDK1/cyclin B at 0.1 uM after 40 mins relative to control ChEMBL. 21440449
Inhibition (binding) = 40 % Inhibition of human CDK3/cyclin E at 0.1 uM after 40 mins relative to control ChEMBL. 21440449
Inhibition (binding) = 44 % Inhibition of at human CDK9/cyclin T1 at 0.1 uM after 40 mins relative to control ChEMBL. 21440449
Inhibition (binding) = 57 % Inhibition of human CDK7/cyclinH/MAT1 at 0.1 uM after 40 mins relative to control ChEMBL. 21440449
Inhibition (binding) = 62 % Inhibition of human CDK2/cyclin A at 0.1 uM after 40 mins relative to control ChEMBL. 21440449
Inhibition (binding) = 67 % Inhibition of human CDK5/p35 at 0.1 uM after 40 mins relative to control ChEMBL. 21440449
Inhibition (binding) = 76 % Inhibition of human CDK5/p25 at 0.1 uM after 40 mins relative to control ChEMBL. 21440449
Inhibition (binding) = 87 % Inhibition of human CDK2/cyclin E at 0.1 uM after 40 mins relative to control ChEMBL. 21440449

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 21440449

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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