TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 591.519 | Formula: C30H34Cl2F2N4O2
H donors: 1 H acceptors: 1 LogP: 5.52 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: OCCOc1c(CN2CCN(CC2)c2ccc(cc2)Cl)cc(c(c1F)F)CN1CCN(CC1)c1ccc(cc1)Cl
InChi: 1S/C30H34Cl2F2N4O2/c31-24-1-5-26(6-2-24)37-13-9-35(10-14-37)20-22-19-23(30(40-18-17-39)29(34)28(22)33)21-36-11-15-38(16-12-36)27-7-3-25(32)4-8-27/h1-8,19,39H,9-18,20-21H2
InChiKey: XXUNPGQPYQVCEJ-UHFFFAOYSA-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
Echinococcus multilocularis	transfer RNA-Lys	0.0035	0.0221	0.0093
Plasmodium vivax	thioredoxin reductase, putative	0.0037	0.0248	0.0503
Echinococcus multilocularis	dna polymerase kappa	0.0041	0.0301	0.0174
Brugia malayi	bHLH-PAS transcription factor	0.0035	0.0221	0.0345
Plasmodium falciparum	topoisomerase I	0.0185	0.2502	1
Schistosoma mansoni	DNA topoisomerase type I	0.0138	0.1794	0.1686
Schistosoma mansoni	single-minded	0.0048	0.041	0.0285
Mycobacterium tuberculosis	Probable reductase	0.0085	0.0973	0.472
Trypanosoma cruzi	DNA topoisomerase type IB small subunit, putative	0.0046	0.0391	0.0362
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0041	0.0301	0.0133
Trypanosoma brucei	DNA polymerase kappa, putative	0.0031	0.0151	0.0359
Echinococcus multilocularis	ras gtpase	0.0056	0.054	0.0417
Leishmania major	DNA topoisomerase type IB small subunit	0.0046	0.0391	0.0932
Brugia malayi	hypothetical protein	0.016	0.2123	0.748
Loa Loa (eye worm)	glutathione reductase	0.0037	0.0248	0.0447
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0301	0.0717
Schistosoma mansoni	DNA topoisomerase type I	0.0185	0.2502	0.2404
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0041	0.0301	0.0133
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0286	0.4052	1
Treponema pallidum	fructose-bisphosphate aldolase	0.0286	0.4052	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0031	0.0151	0.0359
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0301	0.0717
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0301	0.0717
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0042	0.0318	0.0176
Plasmodium vivax	glutathione reductase, putative	0.0037	0.0248	0.0503
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0156	0.2061	1
Loa Loa (eye worm)	hypothetical protein	0.0056	0.054	0.1543
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0296	0.4198	1
Mycobacterium ulcerans	DNA polymerase IV	0.0041	0.0301	0.0435
Loa Loa (eye worm)	thioredoxin reductase	0.0037	0.0248	0.0447
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0286	0.4052	1
Trichomonas vaginalis	rheb, putative	0.0056	0.054	0.0638
Echinococcus granulosus	histone lysine methyltransferase setb	0.0029	0.0129	0.0017
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.014	0.1817	0.8817
Trypanosoma brucei	DNA polymerase IV, putative	0.0041	0.0301	0.0717
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0085	0.0973	0.472
Trichomonas vaginalis	ral, putative	0.0056	0.054	0.0638
Echinococcus granulosus	ras gtpase	0.0056	0.054	0.0433
Trichomonas vaginalis	GTP-binding protein rit, putative	0.0056	0.054	0.0638
Echinococcus granulosus	single minded 2	0.0035	0.0221	0.011
Trichomonas vaginalis	set domain proteins, putative	0.0232	0.3224	0.7792
Brugia malayi	polk-prov protein	0.0031	0.0151	0.0081
Schistosoma mansoni	DNA topoisomerase type I	0.0138	0.1794	0.1686
Brugia malayi	Thioredoxin reductase	0.0037	0.0248	0.0447
Brugia malayi	DNA topoisomerase I	0.0185	0.2502	0.8903
Trypanosoma brucei	DNA topoisomerase IB, large subunit	0.0138	0.1794	0.4272
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0286	0.4052	1
Brugia malayi	Ras-related protein R-Ras2	0.0056	0.054	0.1543
Echinococcus multilocularis	microtubule associated protein 2	0.0676	1	1
Trypanosoma brucei	trypanothione reductase	0.0037	0.0248	0.0591
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.014	0.182	0.4335
Trichomonas vaginalis	rap1 and, putative	0.0056	0.054	0.0638
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0204	0.2794	1
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.014	0.182	0.4335
Brugia malayi	Pre-SET motif family protein	0.0204	0.2794	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0042	0.0318	0.0176
Echinococcus multilocularis	DNA topoisomerase 1	0.0185	0.2502	0.2404
Mycobacterium ulcerans	DNA polymerase IV	0.0041	0.0301	0.0435
Brugia malayi	Ras protein let-60	0.0056	0.054	0.1543
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0085	0.0973	0.472
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.014	0.1817	0.8675
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.014	0.182	0.3978
Onchocerca volvulus		0.0232	0.3224	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0041	0.0301	0.0133
Schistosoma mansoni	aryl hydrocarbon receptor	0.0048	0.041	0.0285
Mycobacterium tuberculosis	Probable oxidoreductase	0.0094	0.1117	0.5418
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0042	0.0318	0.0176
Echinococcus granulosus	DNA topoisomerase 1	0.0185	0.2502	0.2417
Giardia lamblia	Fructose-bisphosphate aldolase	0.0286	0.4052	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0301	0.0717
Toxoplasma gondii	thioredoxin reductase	0.0037	0.0248	0.0503
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0286	0.4052	1
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0042	0.0318	0.0757
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0286	0.4052	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0301	0.0717
Plasmodium vivax	topoisomerase I, putative	0.0185	0.2502	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0301	0.0717
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0094	0.1117	0.1705
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0286	0.4052	1
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0085	0.0973	0.472
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0041	0.0301	0.0133
Brugia malayi	glutathione reductase	0.0037	0.0248	0.0447
Trypanosoma brucei	DNA polymerase IV, putative	0.0041	0.0301	0.0717
Mycobacterium ulcerans	hypothetical protein	0.0156	0.2061	1
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0094	0.1117	0.5418
Brugia malayi	PAS domain containing protein	0.0048	0.041	0.1054
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0085	0.0973	0.472
Trypanosoma brucei	unspecified product	0.0034	0.0202	0.048
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0296	0.4198	1
Trichomonas vaginalis	dexras1, putative	0.0056	0.054	0.0638
Schistosoma mansoni	microtubule-associated protein tau	0.0676	1	1
Mycobacterium tuberculosis	Probable dehydrogenase	0.0085	0.0973	0.472
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0286	0.4052	1
Toxoplasma gondii	hypothetical protein	0.0048	0.0411	0.1188
Trypanosoma brucei	DNA polymerase IV, putative	0.0034	0.0202	0.048
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0286	0.4052	1
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0038	0.0256	0.0128
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0286	0.4052	1
Onchocerca volvulus		0.0035	0.0221	0.0297
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0094	0.1117	0.5418
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0151	0.0081
Loa Loa (eye worm)	DNA topoisomerase I	0.0185	0.2502	0.8903
Leishmania major	trypanothione reductase	0.0037	0.0248	0.0591
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0286	0.4052	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0301	0.0717
Brugia malayi	hypoxia-induced factor 1	0.0147	0.1934	0.6771
Trypanosoma cruzi	DNA topoisomerase IB, large subunit, putative	0.0138	0.1794	0.3912
Leishmania major	mitochondrial DNA polymerase beta	0.0296	0.4198	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0301	0.0717
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.014	0.1817	1
Loa Loa (eye worm)	Ras protein let-60	0.0056	0.054	0.1543
Echinococcus granulosus	thioredoxin glutathione reductase	0.0038	0.0256	0.0145
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0301	0.0717
Loa Loa (eye worm)	hypothetical protein	0.016	0.2123	0.748
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0051	0.0457	0.0527
Trichomonas vaginalis	ras-dva small GTPase, putative	0.0056	0.054	0.0638
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0037	0.0248	0.1205
Leishmania major	DNA topoisomerase IB, large subunit	0.0138	0.1794	0.4272
Trypanosoma brucei	DNA topoisomerase type IB small subunit	0.0046	0.0391	0.0932
Echinococcus granulosus	dna polymerase kappa	0.0041	0.0301	0.0191
Toxoplasma gondii	DNA topoisomerase I, putative	0.0185	0.2502	1
Loa Loa (eye worm)	hypoxia-induced factor 1	0.0147	0.1934	0.6771
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0296	0.4198	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	0 uM	Concentration required for inhibition of beta actin promoter driven luciferase expression in jurkat cells was determined; NT means not tested	ChEMBL.	11859000
IC50 (functional)	= 0.8 uM	IL-2 inhibitory activity using luciferase reporter in jurkat cells.	ChEMBL.	11859000
IC50 (functional)	= 0.8 uM	IL-2 inhibitory activity using luciferase reporter in jurkat cells.	ChEMBL.	11859000
Selectivity (functional)	NA 0	Selectivity of the compound was determined as ratio of the inhibitory values for beta actin to IL-2 promoter driven expression; NA means Not available.	ChEMBL.	11859000

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	11859000

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 282969