TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 708.273 | Formula: C34H42ClN9O4S
H donors: 5 H acceptors: 7 LogP: 5.6 Rotable bonds: 15
Rule of 5 violations (Lipinski): 2
SMILES: OC[C@@H](C(C)C)Nc1nc(Nc2ccc(c(c2)Cl)C(=O)NCCNS(=O)(=O)c2cccc3c2cccc3N(C)C)c2c(n1)n(cn2)C(C)C
InChi: 1S/C34H42ClN9O4S/c1-20(2)27(18-45)40-34-41-31(30-32(42-34)44(19-37-30)21(3)4)39-22-13-14-25(26(35)17-22)33(46)36-15-16-38-49(47,48)29-12-8-9-23-24(29)10-7-11-28(23)43(5)6/h7-14,17,19-21,27,38,45H,15-16,18H2,1-6H3,(H,36,46)(H2,39,40,41,42)/t27-/m0/s1
InChiKey: NJNQGMFCZFMREY-MHZLTWQESA-N

Network

Hover on a compound node to display the structore

Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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

Ranking Plot

Putative Targets List

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

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 10.53 %	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)	= 17.15 %	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)	= 23.47 %	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)	= 48.86 %	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)	= 4.06 uM	Antiproliferative activity against estrogen receptor-deficient human MDA-MB-231 cells after 48 hrs by WST-1 assay	ChEMBL.	21440449
IC50 (functional)	= 4.5 uM	Antiproliferative activity against human MCF7 cells expressing estrogen receptor after 72 hrs by WST-1 assay	ChEMBL.	21440449
IC50 (functional)	= 10.03 uM	Antiproliferative activity against human MCF7 cells expressing estrogen receptor after 48 hrs by WST-1 assay	ChEMBL.	21440449
Inhibition (binding)	= 35 %	Inhibition of human CDK1/cyclin B at 0.1 uM after 40 mins relative to control	ChEMBL.	21440449
Inhibition (binding)	= 65 %	Inhibition of human CDK3/cyclin E at 0.1 uM after 40 mins relative to control	ChEMBL.	21440449
Inhibition (binding)	= 66 %	Inhibition of human CDK5/p35 at 0.1 uM after 40 mins relative to control	ChEMBL.	21440449
Inhibition (binding)	= 67 %	Inhibition of at human CDK9/cyclin T1 at 0.1 uM after 40 mins relative to control	ChEMBL.	21440449
Inhibition (binding)	= 69 %	Inhibition of human CDK7/cyclinH/MAT1 at 0.1 uM after 40 mins relative to control	ChEMBL.	21440449
Inhibition (binding)	= 72 %	Inhibition of human CDK2/cyclin A at 0.1 uM after 40 mins relative to control	ChEMBL.	21440449
Inhibition (binding)	= 75 %	Inhibition of human CDK5/p25 at 0.1 uM after 40 mins relative to control	ChEMBL.	21440449
Inhibition (binding)	= 89 %	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

ChEMBL: CHEMBL1765105

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.

Detailed information for compound 1526404