TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 534.39 | Formula: C28H21Cl2N3O4
H donors: 1 H acceptors: 4 LogP: 3.28 Rotable bonds: 3
Rule of 5 violations (Lipinski): 2
SMILES: CCC1(O)CC(=O)OCc2c1cc1c3nc4ccccc4c(c3Cn1c2=O)/C=N/c1ccc(c(c1)Cl)Cl
InChi: 1S/C28H21Cl2N3O4/c1-2-28(36)11-25(34)37-14-19-20(28)10-24-26-18(13-33(24)27(19)35)17(16-5-3-4-6-23(16)32-26)12-31-15-7-8-21(29)22(30)9-15/h3-10,12,36H,2,11,13-14H2,1H3/b31-12+
InChiKey: IMTWFIKWPOPMPO-KLPHOBTLSA-N

Network

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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

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Clustering layers

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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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	serine/threonine-protein kinase plk-2	0.0095	0.7902	1
Brugia malayi	hypothetical protein	0.002	0.0713	0.0903
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0018	0.0518	0.0656
Brugia malayi	photoreceptor-specific nuclear receptor	0.0018	0.0518	0.0656
Plasmodium falciparum	LCCL domain-containing protein	0.002	0.0713	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0095	0.7902	1
Echinococcus granulosus	lipoxygenase domain containing protein	0.002	0.0713	0.0206
Trypanosoma cruzi	polo-like protein kinase, putative	0.0095	0.7902	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0061	0.4657	1
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0061	0.4657	0.4822
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0055	0.4127	0.4204
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0061	0.4657	0.4365
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0518	0.0656
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0061	0.4657	0.5893
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0107	0.9101	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0018	0.0518	0.0656
Schistosoma mansoni	rab6-interacting	0.002	0.0713	0.0206
Trichomonas vaginalis	CAMK family protein kinase	0.0095	0.7902	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.2277	0.205
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0018	0.0518	0.0656
Schistosoma mansoni	aldehyde dehydrogenase	0.0061	0.4657	0.4365
Loa Loa (eye worm)	hypothetical protein	0.002	0.0713	0.0903
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0018	0.0518	0.0656
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0061	0.4657	1
Trypanosoma cruzi	polo-like protein kinase, putative	0.0095	0.7902	1
Echinococcus granulosus	Polycystic kidney disease protein	0.002	0.0713	0.0206
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0018	0.0518	0.0656
Trichomonas vaginalis	CAMK family protein kinase	0.0095	0.7902	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0018	0.0518	0.0656
Schistosoma mansoni	retinoic acid receptor RXR	0.0116	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0018	0.0518	0.0656
Brugia malayi	hypothetical protein	0.002	0.0713	0.0903
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0018	0.0518	0.0656
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0095	0.7902	0.8603
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0518	0.0656
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0095	0.7902	1
Trichomonas vaginalis	CAMK family protein kinase	0.0095	0.7902	1
Echinococcus multilocularis	lipoxygenase domain containing protein	0.002	0.0713	0.0227
Brugia malayi	hypothetical protein	0.0036	0.2277	0.2882
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0518	0.0656
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0018	0.0518	0.0656
Schistosoma mansoni	lipoxygenase	0.002	0.0713	0.0206
Schistosoma mansoni	rab6-interacting	0.002	0.0713	0.0206
Echinococcus multilocularis	Polycystic kidney disease protein	0.002	0.0713	0.0227
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.2277	0.1855
Loa Loa (eye worm)	steroid hormone receptor	0.0018	0.0518	0.0656
Giardia lamblia	Kinase, PLK	0.0095	0.7902	0.5
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0518	0.0656
Loa Loa (eye worm)	hypothetical protein	0.002	0.0713	0.0903
Echinococcus multilocularis	lipoxygenase domain containing protein	0.002	0.0713	0.0227
Trichomonas vaginalis	CAMK family protein kinase	0.0095	0.7902	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0518	0.0656
Brugia malayi	steroid hormone receptor	0.0018	0.0518	0.0656
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0018	0.0518	0.0656
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0061	0.4657	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0018	0.0518	0.0656
Echinococcus granulosus	RUN	0.002	0.0713	0.0206
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0095	0.7902	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0061	0.4657	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0518	0.0656
Brugia malayi	Doublecortin family protein	0.002	0.0713	0.0903
Loa Loa (eye worm)	doublecortin family protein	0.002	0.0713	0.0903
Schistosoma mansoni	hypothetical protein	0.002	0.0713	0.0206
Echinococcus granulosus	lipoxygenase domain containing protein	0.002	0.0713	0.0206
Schistosoma mansoni	loxhd1	0.002	0.0713	0.0206
Schistosoma mansoni	kinase	0.0048	0.3434	0.3076
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0018	0.0518	0.0656
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0095	0.7902	0.7788
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0018	0.0518	0.0656
Toxoplasma gondii	aldehyde dehydrogenase	0.0061	0.4657	0.5
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0095	0.7902	1
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0095	0.7902	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0018	0.0518	0.0656
Schistosoma mansoni	polycystin 1-related	0.002	0.0713	0.0206
Brugia malayi	ecdysteroid receptor	0.0018	0.0518	0.0656
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0018	0.0518	0.0656
Trichomonas vaginalis	CAMK family protein kinase	0.0095	0.7902	1
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.2277	0.1855
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0018	0.0518	0.0656
Brugia malayi	nuclear receptor NHR-88	0.0018	0.0518	0.0656
Schistosoma mansoni	lipoxygenase	0.0055	0.4127	0.3806
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0018	0.0518	0.0656
Schistosoma mansoni	aldehyde dehydrogenase	0.0061	0.4657	0.4365
Brugia malayi	nuclear hormone receptor	0.0018	0.0518	0.0656
Brugia malayi	Steroid receptor seven-up type 2	0.0018	0.0518	0.0656
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0055	0.4127	0.3806
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0518	0.0656
Trichomonas vaginalis	CAMK family protein kinase	0.0095	0.7902	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0018	0.0518	0.0656
Schistosoma mansoni	hypothetical protein	0.0036	0.2277	0.1855
Echinococcus multilocularis	RUN	0.002	0.0713	0.0227
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0018	0.0518	0.0656
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0018	0.0518	0.0656
Plasmodium vivax	multidomain scavenger receptor, putative	0.002	0.0713	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0095	0.7902	0.7788
Onchocerca volvulus		0.002	0.0713	0.0264
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0518	0.0656
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0018	0.0518	0.0656
Trypanosoma brucei	polo-like protein kinase	0.0095	0.7902	1
Onchocerca volvulus		0.002	0.0713	0.0264

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 2.0458	Antitumor activity against human A549 cells after 4 hrs by MTT assay	ChEMBL.	18207748
IC50 (functional)	= 0.0009 uM	Antitumor activity against human A549 cells after 4 hrs by MTT assay	ChEMBL.	18207748
IC50 (functional)	= 0.0009 uM	Antitumor activity against human A549 cells after 4 hrs by MTT assay	ChEMBL.	18207748
IC50 (functional)	= 0.032 uM	Antitumor activity against human LOVO cells after 4 hrs by MTT assay	ChEMBL.	18207748
IC50 (functional)	= 0.032 uM	Antitumor activity against human LOVO cells after 4 hrs by MTT assay	ChEMBL.	18207748
IC50 (functional)	= 6.847 uM	Antitumor activity against human MCF7 cells after 4 hrs by MTT assay	ChEMBL.	18207748
IC50 (functional)	= 6.847 uM	Antitumor activity against human MCF7 cells after 4 hrs by MTT assay	ChEMBL.	18207748
Log IC50 (functional)	= 2.0458	Antitumor activity against human A549 cells after 4 hrs by MTT assay	ChEMBL.	18207748

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	18207748

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 518962