TDR Targets

Basic information

Technical information

TDR Targets ID: 1162600
Name: (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-[(1-me thylpiperidin-4-yl)amino]-1,3-dihydroisoindol -2-yl]methanone
MW: 409.521 | Formula: C24H31N3O3
H donors: 3 H acceptors: 3 LogP: 3.99 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CN1CCC(CC1)Nc1ccc2c(c1)CN(C2)C(=O)c1cc(C(C)C)c(cc1O)O
InChi: 1S/C24H31N3O3/c1-15(2)20-11-21(23(29)12-22(20)28)24(30)27-13-16-4-5-19(10-17(16)14-27)25-18-6-8-26(3)9-7-18/h4-5,10-12,15,18,25,28-29H,6-9,13-14H2,1-3H3
InChiKey: HIIKFACAQJEYEI-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

(2,4-dihydroxy-5-isopropyl-phenyl)-[5-[(1-methyl-4-piperidyl)amino]isoindolin-2-yl]methanone
(2,4-dihydroxy-5-isopropylphenyl)-[5-[(1-methyl-4-piperidinyl)amino]-2-isoindolinyl]methanone
(2,4-dihydroxy-5-propan-2-yl-phenyl)-[5-[(1-methylpiperidin-4-yl)amino]-1,3-dihydroisoindol-2-yl]methanone

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	lamin b receptor	0.0046	0.0147	0.0062
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0253	0.1477
Loa Loa (eye worm)	MH2 domain-containing protein	0.012	0.0611	0.23
Brugia malayi	hypothetical protein	0.0052	0.0187	0.1271
Echinococcus granulosus	geminin	0.0178	0.0972	1
Brugia malayi	Helix-loop-helix DNA-binding domain containing protein	0.0037	0.009	0.0524
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0188	0.1035	0.5
Entamoeba histolytica	hypothetical protein	0.0036	0.0086	0.0655
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.017	0.1138
Brugia malayi	hypothetical protein	0.0037	0.0089	0.0512
Leishmania major	C-14 sterol reductase, putative	0.0046	0.0147	0.0703
Loa Loa (eye worm)	CMGC/DYRK/DYRK1 protein kinase	0.0089	0.0414	0.1561
Brugia malayi	TAR-binding protein	0.0063	0.0253	0.1786
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0063	0.0253	0.0954
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0146	0.0773	0.5697
Brugia malayi	aryl hydrocarbon receptor nuclear translocator protein, putative	0.0037	0.009	0.0524
Trypanosoma cruzi	C-14 sterol reductase, putative	0.0046	0.0147	0.0703
Loa Loa (eye worm)	hypothetical protein	0.0122	0.0621	0.2339
Trypanosoma brucei	C-14 sterol reductase, putative	0.0046	0.0147	0.0703
Schistosoma mansoni	serine/threonine protein kinase	0.0089	0.0414	0.2785
Loa Loa (eye worm)	poly(ADP-ribose) polymerase	0.0068	0.0283	0.1066
Toxoplasma gondii	poly(ADP-ribose) polymerase catalytic domain-containing protein	0.0178	0.0976	1
Onchocerca volvulus		0.0052	0.0187	0.3007
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0146	0.0773	0.7896
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.005	0.0173	0.0829
Schistosoma mansoni	aryl hydrocarbon receptor nuclear translocator homolog (darnt)	0.0037	0.009	0.0152
Trypanosoma cruzi	sterol C-24 reductase, putative	0.0046	0.0147	0.0703
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0146	0.0773	0.5697
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.0089	0.0414	0.1982
Brugia malayi	RNA recognition motif domain containing protein	0.0063	0.0253	0.1786
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0253	0.1477
Echinococcus multilocularis	aryl hydrocarbon receptor	0.0052	0.0188	0.0103
Mycobacterium ulcerans	hypothetical protein	0.0188	0.1035	0.5
Schistosoma mansoni	gabp alpha	0.0076	0.0335	0.214
Echinococcus granulosus	dual specificity	0.0089	0.0414	0.4102
Trypanosoma cruzi	sterol C-24 reductase, putative	0.0046	0.0147	0.0703
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0146	0.0773	0.0693
Echinococcus multilocularis	poly (adp ribose) polymerase 2	0.0094	0.045	0.0367
Schistosoma mansoni	Lamin B receptor (ERG24)	0.0046	0.0147	0.0613
Brugia malayi	hypothetical protein	0.0036	0.0086	0.0492
Echinococcus multilocularis	geminin	0.0178	0.0972	0.0894
Brugia malayi	hypothetical protein	0.0122	0.0621	0.4627
Echinococcus granulosus	poly (ADP ribose) polymerase	0.0053	0.0193	0.1765
Echinococcus multilocularis	tar DNA binding protein	0.0063	0.0253	0.0169
Echinococcus granulosus	lamin b receptor	0.0046	0.0147	0.1274
Brugia malayi	Ets-domain containing protein	0.0076	0.0335	0.2416
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0072	0.038
Entamoeba histolytica	hypothetical protein	0.0036	0.0086	0.0655
Echinococcus multilocularis	GA binding protein alpha chain	0.0076	0.0335	0.0251
Onchocerca volvulus	Huntingtin homolog	0.0122	0.0621	1
Brugia malayi	RNA binding protein	0.0063	0.0253	0.1786
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.017	0.1138
Loa Loa (eye worm)	aryl Hydrocarbon receptor Associated protein family member	0.0052	0.0188	0.0709
Entamoeba histolytica	hypothetical protein	0.0089	0.0414	0.4273
Schistosoma mansoni	hypothetical protein	0.0178	0.0972	0.7313
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.005	0.0173	0.0829
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.005	0.0173	0.0829
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0233	0.1317	0.4958
Entamoeba histolytica	protein kinase domain containing protein	0.0089	0.0414	0.4273
Brugia malayi	Ets-domain containing protein	0.0076	0.0335	0.2416
Trypanosoma brucei	poly(adp-ribose) polymerase	0.0094	0.045	0.2153
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0146	0.0773	0.0693
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0253	0.1477
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0072	0.0269
Trypanosoma cruzi	C-14 sterol reductase, putative	0.0046	0.0147	0.0703
Loa Loa (eye worm)	cytochrome P450 family protein	0.0026	0.0022	0.0084
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.0086	0.0629
Loa Loa (eye worm)	helix-loop-helix DNA-binding domain-containing protein	0.0037	0.009	0.034
Brugia malayi	follicle stimulating hormone receptor	0.0233	0.1317	1
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.0089	0.0414	0.1982
Entamoeba histolytica	protein kinase, putative	0.0089	0.0414	0.4273
Entamoeba histolytica	protein kinase, putative	0.0089	0.0414	0.4273
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0089	0.0333
Loa Loa (eye worm)	hypothetical protein	0.0088	0.0412	0.155
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0168	0.0915	0.4379
Schistosoma mansoni	poly [ADP-ribose] polymerase	0.0094	0.045	0.3074
Echinococcus granulosus	GA binding protein alpha chain	0.0076	0.0335	0.3263
Trypanosoma cruzi	poly(ADP-ribose) polymerase, putative	0.0094	0.045	0.2153
Schistosoma mansoni	poly [ADP-ribose] polymerase	0.0171	0.0934	0.7007
Loa Loa (eye worm)	hypothetical protein	0.0088	0.0412	0.155
Onchocerca volvulus	Huntingtin homolog	0.0122	0.0621	1
Schistosoma mansoni	poly [ADP-ribose] polymerase	0.0081	0.037	0.2427
Echinococcus granulosus	poly ADP ribose polymerase 1	0.0171	0.0934	0.9601
Brugia malayi	MH2 domain containing protein	0.012	0.0611	0.4546
Entamoeba histolytica	poly(ADP-ribose) polymerase, putative	0.0171	0.0934	1
Brugia malayi	Protein kinase domain containing protein	0.0089	0.0414	0.303
Loa Loa (eye worm)	hypothetical protein	0.0446	0.2655	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0146	0.0773	0.2911
Leishmania major	sterol C-24 reductase, putative	0.0046	0.0147	0.0703
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0253	0.1477
Echinococcus multilocularis	poly (ADP ribose) polymerase	0.0039	0.0106	0.002
Echinococcus granulosus	aryl hydrocarbon receptor	0.0052	0.0188	0.1712
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0266	0.1002
Loa Loa (eye worm)	transcription factor SMAD2	0.012	0.0611	0.23
Schistosoma mansoni	hypothetical protein	0.0036	0.0086	0.0118
Loa Loa (eye worm)	TAR-binding protein	0.0063	0.0253	0.0954
Loa Loa (eye worm)	D-ets-4 DNA binding domain-containing protein	0.0076	0.0335	0.1262
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0089	0.0333
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0146	0.0773	0.7896
Loa Loa (eye worm)	hypothetical protein	0.0049	0.017	0.0638
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0089	0.0333
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0089	0.0333
Loa Loa (eye worm)	fli-1 protein	0.023	0.1303	0.4906
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0356	0.209	1
Leishmania major	serine/threonine-protein kinase, putative,protein kinase, putative	0.0089	0.0414	0.1982
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0356	0.209	1
Schistosoma mansoni	hypothetical protein	0.0178	0.0972	0.7313
Brugia malayi	aryl hydrocarbon receptor AHR-1	0.0037	0.0089	0.0512
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.0086	0.0118
Schistosoma mansoni	ets-related	0.023	0.1303	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.017	0.0638
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.005	0.0173	0.0829
Trypanosoma brucei	CMGC/DYRK protein kinase, putative	0.0089	0.0414	0.1982
Echinococcus granulosus	poly adp ribose polymerase 2	0.0094	0.045	0.4479
Loa Loa (eye worm)	hypothetical protein	0.0122	0.0621	0.2339
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0356	0.209	1
Echinococcus granulosus	tar DNA binding protein	0.0063	0.0253	0.24
Leishmania major	mitochondrial DNA polymerase beta	0.0356	0.209	1
Loa Loa (eye worm)	hypothetical protein	0.0131	0.0678	0.2552
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0168	0.0915	0.4379
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0061	0.0242	0.1158
Trypanosoma cruzi	poly(ADP-ribose) polymerase, putative	0.0094	0.045	0.2153
Echinococcus multilocularis	dual specificity	0.0089	0.0414	0.0331
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0146	0.0773	0.58
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0253	0.1477
Loa Loa (eye worm)	RNA binding protein	0.0063	0.0253	0.0954
Loa Loa (eye worm)	hypothetical protein	0.0094	0.045	0.1695
Entamoeba histolytica	hypothetical protein	0.0036	0.0086	0.0655
Echinococcus granulosus	WGR domain containing protein	0.0053	0.0193	0.1765
Brugia malayi	WGR domain containing protein	0.0171	0.0934	0.7046
Echinococcus multilocularis	poly (ADP ribose) polymerase 1	0.0171	0.0934	0.0856
Entamoeba histolytica	hypothetical protein	0.0036	0.0086	0.0655
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0146	0.0773	0.5697
Brugia malayi	Fli-1 protein	0.023	0.1303	0.9893
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0187	0.0703
Brugia malayi	WGR domain containing protein	0.0094	0.045	0.3305
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0168	0.0915	0.4379
Onchocerca volvulus	Protein cycle homolog	0.0037	0.009	0.1452
Brugia malayi	hypothetical protein	0.0037	0.009	0.0524

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 47 nM	Cytotoxicity against human HCT116 cells by Alamar blue assay	ChEMBL.	20662534
Inhibition (binding)	= 25 %	Inhibition of human ERG expressed in HEK293 cells at 3 uM by patch clamp assay	ChEMBL.	20662534
Inhibition (binding)	= 72 %	Inhibition of human ERG expressed in HEK293 cells at 30 uM by patch clamp assay	ChEMBL.	20662534

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	20662534

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: CHEMBL1214747

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 1162600