TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 378.464 | Formula: C23H26N2O3
H donors: 2 H acceptors: 3 LogP: 5.22 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CCCCCn1c(=O)c(C(=O)NCCc2ccccc2)c(c2c1cccc2)O
InChi: 1S/C23H26N2O3/c1-2-3-9-16-25-19-13-8-7-12-18(19)21(26)20(23(25)28)22(27)24-15-14-17-10-5-4-6-11-17/h4-8,10-13,26H,2-3,9,14-16H2,1H3,(H,24,27)
InChiKey: ZYFYENMUGDNXCT-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

Species	Target name	Source	Bibliographic reference
Mus musculus	RAR-related orphan receptor gamma	Starlite/ChEMBL	No references

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
Trypanosoma brucei	ubiquitin carboxyl-terminal hydrolase, putative	0.0039	0.0069	0.0113
Loa Loa (eye worm)	hypothetical protein	0.0552	0.2092	0.2654
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0328	0.121	0.121
Echinococcus multilocularis	baculoviral IAP repeat containing protein	0.0552	0.2092	0.343
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0066	0.0175	0.0287
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.1567	0.6099	0.7738
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.0039	0.0069	0.0113
Echinococcus granulosus	carbonic anhydrase	0.0768	0.2948	0.4833
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0066	0.0175	0.0214
Entamoeba histolytica	ankyrin, putative	0.0151	0.0509	0.0621
Echinococcus granulosus	carbonic anhydrase	0.0768	0.2948	0.4833
Mycobacterium ulcerans	integral membrane transporter	0.0034	0.005	0.005
Echinococcus multilocularis	Peptidase C19, ubiquitin carboxyl terminal hydrolase 2	0.0039	0.0069	0.0113
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0044	0.0087	0.0087
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0328	0.121	0.1475
Brugia malayi	follicle stimulating hormone receptor	0.0245	0.088	0.1444
Giardia lamblia	Ubiquitin carboxyl-terminal hydrolase 4	0.0039	0.0069	0.0567
Loa Loa (eye worm)	jmjC domain-containing protein	0.0066	0.0175	0.0222
Schistosoma mansoni	carbonic anhydrase-related	0.0768	0.2948	0.3593
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0328	0.121	0.121
Echinococcus granulosus	ubiquitin specific protease 41	0.0039	0.0069	0.0113
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0037	0.0047
Entamoeba histolytica	acetyltransferase, putative	0.0151	0.0509	0.0621
Entamoeba histolytica	ubiquitin carboxyl-terminal hydrolase domain containing protein	0.0039	0.0069	0.0084
Mycobacterium ulcerans	hypothetical protein	0.0086	0.0256	0.0256
Brugia malayi	Muscleblind-like protein	0.0168	0.0577	0.0946
Entamoeba histolytica	bacterial transferase hexapeptide family protein	0.0086	0.0256	0.0312
Entamoeba histolytica	carbonic anhydrase, putative	0.21	0.8204	1
Trypanosoma brucei	carbonic anhydrase-like protein	0.1567	0.6099	1
Mycobacterium tuberculosis	Possible siderophore-binding protein	0.0086	0.0256	0.0422
Schistosoma mansoni	inhibitor of apoptosis protein	0.0552	0.2092	0.255
Echinococcus granulosus	ubiquitin carboxyl terminal hydrolase 8	0.0039	0.0069	0.0113
Leishmania major	ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative	0.0039	0.0069	0.0084
Echinococcus multilocularis	lysine specific demethylase 5A	0.0066	0.0175	0.0287
Echinococcus granulosus	Peptidase C19 ubiquitin carboxyl terminal hydrolase 2	0.0039	0.0069	0.0113
Loa Loa (eye worm)	hypothetical protein	0.0768	0.2948	0.374
Echinococcus multilocularis	muscleblind protein 1	0.0168	0.0577	0.0946
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0328	0.121	0.1475
Echinococcus multilocularis	inhibitor of apoptosis protein	0.0552	0.2092	0.343
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0768	0.2948	0.4833
Echinococcus multilocularis	muscleblind protein	0.0168	0.0577	0.0946
Brugia malayi	jmjC domain containing protein	0.0066	0.0175	0.0287
Loa Loa (eye worm)	cytochrome P450 family protein	0.0044	0.0087	0.011
Loa Loa (eye worm)	carbonic anhydrase 3	0.1567	0.6099	0.7738
Mycobacterium ulcerans	transferase	0.0145	0.0487	0.0487
Echinococcus multilocularis	carbonic anhydrase	0.0768	0.2948	0.4833
Schistosoma mansoni	jumonji domain containing protein	0.0066	0.0175	0.0214
Leishmania major	DNA polymerase eta, putative	0.005	0.0113	0.0138
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0035	0.0054	0.0013
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.1567	0.6099	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0044	0.0087	0.011
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0066	0.0175	0.0287
Trypanosoma brucei	cytochrome P450, putative	0.0044	0.0087	0.0142
Echinococcus multilocularis	ubiquitin carboxyl terminal hydrolase 8	0.0039	0.0069	0.0113
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0066	0.0175	0.0214
Loa Loa (eye worm)	hypothetical protein	0.0768	0.2948	0.374
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.0039	0.0069	0.0113
Onchocerca volvulus	Putative sulfate transporter	0.0216	0.0766	0.1741
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0039	0.0069	0.0069
Echinococcus multilocularis	microtubule associated protein 2	0.0775	0.2974	0.4877
Echinococcus granulosus	muscleblind protein	0.0168	0.0577	0.0946
Schistosoma mansoni	inhibitor of apoptosis (iap) domain family member	0.0552	0.2092	0.255
Brugia malayi	jmjC domain containing protein	0.0066	0.0175	0.0287
Schistosoma mansoni	ubiquitin-specific peptidase 8 (C19 family)	0.0039	0.0069	0.0084
Mycobacterium leprae	Probable transmembrane transport protein	0.0249	0.0898	0.0533
Brugia malayi	Inhibitor of Apoptosis domain containing protein	0.0552	0.2092	0.343
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0069	0.0087
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0768	0.2948	0.374
Echinococcus granulosus	lysine specific demethylase 5A	0.0066	0.0175	0.0287
Trypanosoma cruzi	cytochrome P450, putative	0.0044	0.0087	0.0142
Trypanosoma brucei	hypothetical protein, conserved	0.0086	0.0256	0.0419
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.1567	0.6099	0.7434
Trichomonas vaginalis	conserved hypothetical protein	0.0145	0.0487	0.0487
Schistosoma mansoni	microtubule-associated protein tau	0.0775	0.2974	0.3625
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.016	0.0548	0.0079
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.1567	0.6099	1
Echinococcus granulosus	dynactin 5 p25	0.0151	0.0509	0.0835
Loa Loa (eye worm)	hypothetical protein	0.0168	0.0577	0.0732
Loa Loa (eye worm)	hypothetical protein	0.0552	0.2092	0.2654
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0328	0.121	0.121
Leishmania major	carbonic anhydrase family protein, putative	0.21	0.8204	1
Loa Loa (eye worm)	hypothetical protein	0.2018	0.7882	1
Trichomonas vaginalis	conserved hypothetical protein	0.2555	1	1
Trypanosoma cruzi	DNA polymerase eta, putative	0.0035	0.0054	0.0088
Echinococcus multilocularis	dna polymerase eta	0.005	0.0113	0.0185
Trypanosoma cruzi	hypothetical protein, conserved	0.0086	0.0256	0.0419
Leishmania major	carbonic anhydrase-like protein	0.1567	0.6099	0.7434
Trypanosoma cruzi	DNA polymerase eta, putative	0.005	0.0113	0.0185
Trichomonas vaginalis	conserved hypothetical protein	0.0039	0.0069	0.0069
Echinococcus multilocularis	carbonic anhydrase II	0.1567	0.6099	1
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.016	0.0548	0.0548
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0768	0.2948	0.4833
Schistosoma mansoni	hypothetical protein	0.0768	0.2948	0.3593
Mycobacterium ulcerans	carbonic anhydrase	0.21	0.8204	0.8204
Leishmania major	hypothetical protein, conserved	0.0086	0.0256	0.0312
Treponema pallidum	fructose-bisphosphate aldolase	0.0328	0.121	0.5
Schistosoma mansoni	carbonic anhydrase-related	0.0768	0.2948	0.3593
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.016	0.0548	0.0904
Mycobacterium ulcerans	transmembrane carbonic anhydrase, SulP	0.0034	0.005	0.005
Onchocerca volvulus	Deterin homolog	0.0552	0.2092	1
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0768	0.2948	0.4833
Schistosoma mansoni	carbonic anhydrase	0.21	0.8204	1
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0911	0.351	0.5755
Echinococcus granulosus	carbonic anhydrase	0.0768	0.2948	0.4833
Mycobacterium tuberculosis	Probable serine acetyltransferase CysE (sat)	0.0151	0.0509	0.0841
Wolbachia endosymbiont of Brugia malayi	2,3,4,5-tetrahydropyridine-2,6-carboxylate N-succinyltransferase	0.0151	0.0509	1
Trypanosoma brucei	Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative	0.0034	0.005	0.0082
Echinococcus granulosus	carbonic anhydrase II	0.1567	0.6099	1
Onchocerca volvulus		0.0216	0.0766	0.1741
Schistosoma mansoni	hypothetical protein	0.0552	0.2092	0.255
Trypanosoma cruzi	cytochrome P450, putative	0.0044	0.0087	0.0142
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.1567	0.6099	0.7434
Schistosoma mansoni	carbonic anhydrase-related	0.0768	0.2948	0.3593
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0039	0.0069	0.0069
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.1567	0.6099	1
Echinococcus granulosus	microtubule associated protein 2	0.0775	0.2974	0.4877
Echinococcus granulosus	inhibitor of apoptosis protein	0.0552	0.2092	0.343
Trypanosoma cruzi	Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative	0.0034	0.005	0.0082
Chlamydia trachomatis	sulfate transporter	0.0034	0.005	0.5
Wolbachia endosymbiont of Brugia malayi	N-acetylglucosamine-1-phosphate uridyltransferase	0.0151	0.0509	1
Schistosoma mansoni	DNA polymerase eta	0.005	0.0113	0.0138
Brugia malayi	Cytochrome P450 family protein	0.0044	0.0087	0.0142
Mycobacterium leprae	CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)	0.21	0.8204	1
Echinococcus multilocularis	ubiquitin specific protease 41	0.0039	0.0069	0.0113
Leishmania major	cytochrome p450-like protein	0.0044	0.0087	0.0106
Brugia malayi	Ubiquitin carboxyl-terminal hydrolase family protein	0.0039	0.0069	0.0113
Trypanosoma cruzi	Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative	0.0034	0.005	0.0082
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0328	0.121	0.121
Brugia malayi	Cytochrome P450 family protein	0.0044	0.0087	0.0142
Brugia malayi	Inhibitor of Apoptosis domain containing protein	0.0552	0.2092	0.343
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0328	0.121	0.121
Echinococcus granulosus	baculoviral IAP repeat containing protein	0.0552	0.2092	0.343
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0328	0.121	0.121
Plasmodium falciparum	carbonic anhydrase	0.0768	0.2948	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.1567	0.6099	1
Leishmania major	DNA polymerase eta, putative	0.0035	0.0054	0.0066
Mycobacterium tuberculosis	Beta-carbonic anhydrase CanB	0.1102	0.4263	0.7035
Echinococcus multilocularis	carbonic anhydrase	0.0768	0.2948	0.4833
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0328	0.121	0.121
Plasmodium vivax	sulfate transporter, putative	0.0034	0.005	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.2555	1	1
Onchocerca volvulus		0.0552	0.2092	1
Echinococcus multilocularis	carbonic anhydrase	0.0768	0.2948	0.4833
Schistosoma mansoni	ubiquitin-specific peptidase 2 (C19 family)	0.0039	0.0069	0.0084
Mycobacterium tuberculosis	Beta-carbonic anhydrase	0.1557	0.6059	1
Mycobacterium tuberculosis	Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase)	0.1248	0.484	0.7988
Schistosoma mansoni	carbonic anhydrase	0.0768	0.2948	0.3593
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0328	0.121	0.121
Brugia malayi	ImpB/MucB/SamB family protein	0.005	0.0113	0.0185
Loa Loa (eye worm)	hypothetical protein	0.0168	0.0577	0.0732
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0768	0.2948	0.4833
Loa Loa (eye worm)	hypothetical protein	0.005	0.0113	0.0143
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0768	0.2948	0.4833
Mycobacterium tuberculosis	Probable conserved transmembrane protein	0.0249	0.0898	0.1483
Trichomonas vaginalis	maltose O-acetyltransferase, putative	0.0145	0.0487	0.0487
Echinococcus granulosus	dna polymerase eta	0.005	0.0113	0.0185
Mycobacterium ulcerans	transmembrane carbonic anhydrase, SulP	0.0034	0.005	0.005
Giardia lamblia	Fructose-bisphosphate aldolase	0.0328	0.121	1
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0245	0.088	0.1117
Loa Loa (eye worm)	CYP4Cod1	0.0044	0.0087	0.011
Trypanosoma brucei	DNA polymerase eta, putative	0.005	0.0113	0.0185
Trypanosoma cruzi	hypothetical protein, conserved	0.0086	0.0256	0.0419
Toxoplasma gondii	hypothetical protein	0.0768	0.2948	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	5.8584 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	= 11.2202 um	PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	14.7157 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	= 17.7828 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	20.5962 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (functional)	23.1093 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	ChEMBL.	No reference
Potency (functional)	56.2341 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402]	ChEMBL.	No reference
Potency (functional)	56.2341 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference
Potency (functional)	= 112.2018 um	PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1313702

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1239476