TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 522.68 | Formula: C33H38N4O2
H donors: 2 H acceptors: 2 LogP: 6.26 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: CCc1ccc(cc1NC(=O)Nc1ccc(c2c1cccc2)c1ccc(nc1)CN1CCOCC1)C(C)(C)C
InChi: 1S/C33H38N4O2/c1-5-23-10-12-25(33(2,3)4)20-31(23)36-32(38)35-30-15-14-27(28-8-6-7-9-29(28)30)24-11-13-26(34-21-24)22-37-16-18-39-19-17-37/h6-15,20-21H,5,16-19,22H2,1-4H3,(H2,35,36,38)
InChiKey: GZPFNDLQAAFQDH-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
Brugia malayi	Guanine nucleotide-binding protein alpha-3 subunit, putative	0.0012	0.0059	0.0059
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0016	0.0199	0.02
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0016	0.0199	0.02
Schistosoma mansoni	GTP-binding protein alpha subunit	0.0012	0.0059	0.0059
Chlamydia trachomatis	DNA ligase	0.0011	0	0.5
Echinococcus multilocularis	expressed protein	0.0012	0.0059	0.0059
Brugia malayi	MH2 domain containing protein	0.0016	0.0199	0.02
Schistosoma mansoni	GTP-binding protein (q) alpha-11 subunit gna11	0.0012	0.0059	0.0059
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.1392	0.1398
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.1392	0.1398
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0288	0.9958	1
Schistosoma mansoni	hypothetical protein	0.0016	0.0177	0.0178
Brugia malayi	hypothetical protein	0.0012	0.0059	0.0059
Trichomonas vaginalis	GTP-binding protein alpha subunit, gna, putative	0.0012	0.0059	1
Echinococcus multilocularis	Smad4	0.0016	0.0199	0.02
Plasmodium vivax	nicotinate-nucleotide adenylyltransferase, putative	0.0289	1	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0016	0.0177	0.0178
Schistosoma mansoni	GTP-binding protein (I) alpha-2 subunit gnai2	0.0012	0.0059	0.0059
Treponema pallidum	hypothetical protein	0.0289	1	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0829	0.0833
Echinococcus granulosus	GPCR family 2	0.0016	0.0177	0.0178
Schistosoma mansoni	GTP-binding protein (I) alpha-1subunit gnai1	0.0012	0.0059	0.0059
Schistosoma mansoni	smad1 5 8 and	0.0016	0.0199	0.02
Schistosoma mansoni	hypothetical protein	0.0016	0.0177	0.0178
Brugia malayi	Smad1	0.0016	0.0199	0.02
Schistosoma mansoni	GTP-binding protein alpha subunit gna	0.0012	0.0059	0.0059
Schistosoma mansoni	GTP-binding protein alpha subunit	0.0012	0.0059	0.0059
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0288	0.9958	1
Mycobacterium tuberculosis	Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic	0.0289	1	0.5
Trichomonas vaginalis	G protein (olf) alpha subunit, gnal, putative	0.0012	0.0059	1
Mycobacterium ulcerans	bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein	0.0289	1	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0239	0.819	0.8225
Trypanosoma cruzi	hypothetical protein, conserved	0.0011	0	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0288	0.9958	1
Schistosoma mansoni	trimeric G-protein alpha o subunit	0.0012	0.0059	0.0059
Echinococcus multilocularis	guanine nucleotide binding protein subunit	0.0012	0.0059	0.0059
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0059	0.0059
Trypanosoma cruzi	hypothetical protein, conserved	0.0011	0	0.5
Loa Loa (eye worm)	MH2 domain-containing protein	0.0016	0.0199	0.02
Schistosoma mansoni	GTP-binding protein (I) alpha-2 subunit gnai2	0.0012	0.0059	0.0059
Trypanosoma cruzi	FHA domain containing protein, putative	0.0011	0	0.5
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0016	0.0177	0.0178
Echinococcus granulosus	guanine nucleotide binding protein subunit	0.0012	0.0059	0.0059
Trichomonas vaginalis	GTP-binding protein (z) alpha subunit, gnaz, putative	0.0012	0.0059	1
Echinococcus granulosus	guanine nucleotide binding protein G protein	0.0012	0.0059	0.0059
Brugia malayi	guanine nucleotide-binding protein G-o protein alpha subunit	0.0012	0.0059	0.0059
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0059	0.0059
Schistosoma mansoni	hypothetical protein	0.0016	0.0177	0.0178
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0016	0.0177	0.0178
Schistosoma mansoni	hypothetical protein	0.0034	0.0829	0.0833
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0059	0.0059
Schistosoma mansoni	hypothetical protein	0.0016	0.0177	0.0178
Loa Loa (eye worm)	hypothetical protein	0.0049	0.1392	0.1398
Onchocerca volvulus		0.0012	0.0059	1
Echinococcus granulosus	mothers against decapentaplegic 5	0.0016	0.0199	0.02
Echinococcus multilocularis	guanine nucleotide binding protein (G protein)	0.0012	0.0059	0.0059
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.1392	0.1398
Loa Loa (eye worm)	Smad1	0.0016	0.0199	0.02
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0829	0.0833
Brugia malayi	MH1 domain containing protein	0.0016	0.0199	0.02
Plasmodium falciparum	nicotinamide/nicotinic acid mononucleotide adenylyltransferase	0.0289	1	1
Toxoplasma gondii	poly(ADP-ribose) polymerase catalytic domain-containing protein	0.0011	0	0.5
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0288	0.9958	1
Onchocerca volvulus		0.0012	0.0059	1
Loa Loa (eye worm)	guanine nucleotide-binding protein alpha-6 subunit	0.0012	0.0059	0.0059
Schistosoma mansoni	smad1 5 8 and	0.0016	0.0199	0.02
Wolbachia endosymbiont of Brugia malayi	NAD-dependent DNA ligase, Lig	0.0011	0	0.5
Echinococcus multilocularis	guanine nucleotide binding protein subunit	0.0012	0.0059	0.0059
Brugia malayi	MH2 domain containing protein	0.0016	0.0199	0.02
Loa Loa (eye worm)	MH2 domain-containing protein	0.0239	0.819	0.8225
Brugia malayi	Guanine nucleotide-binding protein alpha-3 subunit, putative	0.0012	0.0059	0.0059
Brugia malayi	guanine nucleotide-binding protein alpha-7 subunit, putative	0.0012	0.0059	0.0059
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0288	0.9958	1
Echinococcus multilocularis	smad	0.0016	0.0199	0.02
Echinococcus multilocularis	guanine nucleotide binding protein (G protein)	0.0012	0.0059	0.0059
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.0177	0.0178
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.0177	0.0178
Echinococcus multilocularis	gtp binding protein (I) alpha 1subunit	0.0012	0.0059	0.0059
Echinococcus granulosus	guanine nucleotide binding protein subunit	0.0012	0.0059	0.0059
Loa Loa (eye worm)	guanine nucleotide-binding protein alpha-12 subunit	0.0012	0.0059	0.0059
Echinococcus granulosus	Smad4	0.0016	0.0199	0.02
Echinococcus granulosus	gtp binding protein I alpha 1subunit	0.0012	0.0059	0.0059
Loa Loa (eye worm)	G protein alpha subunit 3	0.0012	0.0059	0.0059
Schistosoma mansoni	GTP-binding protein alpha subunit gna	0.0012	0.0059	0.0059
Loa Loa (eye worm)	MH1 domain-containing protein	0.0016	0.0199	0.02
Schistosoma mansoni	GTP-binding protein (I) alpha-2 subunit gnai2	0.0012	0.0059	0.0059
Brugia malayi	G-protein alpha subunit	0.0012	0.0059	0.0059
Entamoeba histolytica	G protein alpha subunit, putative	0.0012	0.0059	1
Onchocerca volvulus		0.0012	0.0059	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0059	0.0059
Schistosoma mansoni	Smad4	0.0016	0.0199	0.02
Trichomonas vaginalis	GTP-binding protein alpha subunit, gna, putative	0.0012	0.0059	1
Schistosoma mansoni	smad1 5 8 and	0.0016	0.0199	0.02
Schistosoma mansoni	GTP-binding protein (I) alpha subunit gnai	0.0012	0.0059	0.0059
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0016	0.0177	0.0178
Brugia malayi	MH2 domain containing protein	0.0239	0.819	0.8225
Brugia malayi	Guanine nucleotide-binding protein alpha-12 subunit, putative	0.0012	0.0059	0.0059
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0288	0.9958	1
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0016	0.0199	0.02
Giardia lamblia	Replication factor C, subunit 1	0.0011	0	0.5
Brugia malayi	Guanine nucleotide-binding protein alpha-6 subunit, putative	0.0012	0.0059	0.0059
Trichomonas vaginalis	GTP-binding protein (q) alpha-11 subunit, gna11, putative	0.0012	0.0059	1
Echinococcus multilocularis	GPCR, family 2	0.0016	0.0177	0.0178
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.0177	0.0178
Loa Loa (eye worm)	heterotrimeric G protein alpha subunit	0.0012	0.0059	0.0059
Schistosoma mansoni	GTP-binding protein (q) alpha-11 subunit gna11	0.0012	0.0059	0.0059
Brugia malayi	guanine nucleotide-binding protein alpha-3 subunit, putative	0.0012	0.0059	0.0059
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0288	0.9958	1
Trichomonas vaginalis	GTP-binding protein (O) alpha subunit, gnao, putative	0.0012	0.0059	1
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0177	0.0178
Loa Loa (eye worm)	GTP-binding regulatory protein alpha chain	0.0012	0.0059	0.0059
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0288	0.9958	1
Echinococcus granulosus	expressed protein	0.0012	0.0059	0.0059
Trypanosoma cruzi	BRCA1 C Terminus (BRCT) domain containing protein, putative	0.0011	0	0.5
Schistosoma mansoni	GTP-binding protein (I) alpha-1subunit gnai1	0.0012	0.0059	0.0059
Brugia malayi	guanine nucleotide-binding protein G(o), alpha subunit, putative	0.0012	0.0059	0.0059
Brugia malayi	MH1 domain containing protein	0.0016	0.0199	0.02
Schistosoma mansoni	smad	0.0016	0.0199	0.02
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0059	0.0059
Toxoplasma gondii	ATPase, AAA family protein	0.0011	0	0.5
Trichomonas vaginalis	GTP-binding protein alpha subunit, gna, putative	0.0012	0.0059	1
Echinococcus granulosus	smad	0.0016	0.0199	0.02
Echinococcus granulosus	guanine nucleotide binding protein G protein	0.0012	0.0059	0.0059
Trichomonas vaginalis	GTP-binding protein alpha subunit, gna, putative	0.0012	0.0059	1
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0016	0.0199	0.02
Brugia malayi	GTP-binding regulatory protein alpha chain - starfish, putative	0.0012	0.0059	0.0059
Trypanosoma brucei	BRCA1 C Terminus (BRCT) domain containing protein, putative	0.0011	0	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0288	0.9958	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 8.8 nM	Inhibition of LPS-induced TNFalpha production in human THP1 cells	ChEMBL.	19356929
IC50 (functional)	= 700 nM	Inhibition of LPS-induced TNFalpha production in human whole blood	ChEMBL.	19356929
Tm (binding)	= 53.9 degrees C	Binding affinity to p38alpha assessed as melting temperature of enzyme-inhibitor complex by thermal denaturation assay	ChEMBL.	19356929

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	19356929

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: CHEMBL518150

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 1012919