TDR Targets

Basic information

Technical information

TDR Targets ID: 250916
Name: N-benzyl-4-(3-ethylimidazo[4,5-g]quinazolin-8 -yl)piperazine-1-carbothioamide
MW: 431.557 | Formula: C23H25N7S
H donors: 0 H acceptors: 3 LogP: 3.44 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CCn1cnc2c1cc1ncnc(c1c2)N1CCN(CC1)/C(=N\Cc1ccccc1)/S
InChi: 1S/C23H25N7S/c1-2-28-16-27-20-12-18-19(13-21(20)28)25-15-26-22(18)29-8-10-30(11-9-29)23(31)24-14-17-6-4-3-5-7-17/h3-7,12-13,15-16H,2,8-11,14H2,1H3,(H,24,31)
InChiKey: RBLRKFMYMTVDTI-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

N-benzyl-4-(3-ethyl-8-imidazo[4,5-g]quinazolinyl)-1-piperazinecarbothioamide
4-(3-ethylimidazo[4,5-g]quinazolin-8-yl)-N-(phenylmethyl)piperazine-1-carbothioamide
4-(3-ethylpyrimido[5,6-f]benzimidazol-8-yl)-N-(phenylmethyl)piperazine-1-carbothioamide
4-(3-ethyl-8-pyrimido[5,6-f]benzimidazolyl)-N-(phenylmethyl)-1-piperazinecarbothioamide
N-(benzyl)-4-(3-ethylpyrimido[5,6-f]benzimidazol-8-yl)piperazine-1-carbothioamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	platelet-derived growth factor receptor, beta polypeptide	Starlite/ChEMBL	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
Onchocerca volvulus		0.0024	0.1228	0.5
Trichomonas vaginalis	spcc417.12 protein, putative	0.0024	0.1228	0.5
Onchocerca volvulus		0.0024	0.1228	0.5
Loa Loa (eye worm)	hypothetical protein	0.0015	0.054	0.0277
Loa Loa (eye worm)	hypothetical protein	0.0024	0.1228	0.0984
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0016	0.0615	0.0354
Loa Loa (eye worm)	carboxylesterase	0.0024	0.1228	0.0984
Loa Loa (eye worm)	carboxylesterase	0.0144	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0024	0.1228	0.1228
Schistosoma mansoni	Neurotrimin precursor (hNT)	0.0011	0.0271	0.0271
Echinococcus granulosus	BC026374 protein S09 family	0.0024	0.1228	0.0984
Echinococcus granulosus	neuroglian	0.0014	0.0482	0.0217
Onchocerca volvulus		0.0024	0.1228	0.5
Echinococcus granulosus	acetylcholinesterase	0.0144	1	1
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0024	0.1228	0.5
Echinococcus granulosus	carboxylesterase 5A	0.0144	1	1
Loa Loa (eye worm)	hypothetical protein	0.0024	0.1228	0.0984
Brugia malayi	Carboxylesterase family protein	0.0024	0.1228	0.0984
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0024	0.1228	0.1228
Loa Loa (eye worm)	hypothetical protein	0.0024	0.1228	0.0984
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0024	0.1228	0.1228
Brugia malayi	Carboxylesterase family protein	0.0024	0.1228	0.0984
Loa Loa (eye worm)	hypothetical protein	0.0144	1	1
Brugia malayi	hypothetical protein	0.0024	0.1228	0.0984
Echinococcus multilocularis	para nitrobenzyl esterase	0.0024	0.1228	0.0984
Loa Loa (eye worm)	carboxylesterase	0.0024	0.1228	0.0984
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0024	0.1228	0.5
Schistosoma mansoni	acetylcholinesterase	0.0024	0.1228	0.1228
Schistosoma mansoni	nephrin	0.0014	0.0482	0.0482
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0024	0.1228	0.0984
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0751	0.0494
Schistosoma mansoni	gliotactin	0.0024	0.1228	0.1228
Onchocerca volvulus		0.0024	0.1228	0.5
Loa Loa (eye worm)	hypothetical protein	0.0144	1	1
Echinococcus granulosus	twitchin	0.0014	0.0482	0.0217
Echinococcus multilocularis	roundabout 2	0.0018	0.0751	0.0494
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0144	1	1
Schistosoma mansoni	vesicular amine transporter	0.0011	0.0271	0.0271
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0751	0.0494
Echinococcus granulosus	neuroligin	0.0024	0.1228	0.0984
Loa Loa (eye worm)	hypothetical protein	0.0024	0.1228	0.0984
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0024	0.1228	0.5
Echinococcus granulosus	roundabout 2	0.0018	0.0751	0.0494
Loa Loa (eye worm)	hypothetical protein	0.0024	0.1228	0.0984
Brugia malayi	Carboxylesterase family protein	0.0024	0.1228	0.0984
Schistosoma mansoni	BC026374 protein (S09 family)	0.0024	0.1228	0.1228
Echinococcus multilocularis	acetylcholinesterase	0.0144	1	1
Echinococcus multilocularis	neuroligin	0.0024	0.1228	0.0984
Echinococcus multilocularis	carboxylesterase 5A	0.0144	1	1
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0024	0.1228	0.1228
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0015	0.054	0.0277
Loa Loa (eye worm)	hypothetical protein	0.0024	0.1228	0.0984
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0024	0.1228	0.0984
Echinococcus granulosus	acetylcholinesterase	0.0144	1	1
Loa Loa (eye worm)	acetylcholinesterase 1	0.0144	1	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0024	0.1228	0.5
Echinococcus granulosus	para nitrobenzyl esterase	0.0024	0.1228	0.0984
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0024	0.1228	0.0984
Echinococcus multilocularis	acetylcholinesterase	0.0144	1	1
Brugia malayi	Carboxylesterase family protein	0.0024	0.1228	0.0984
Schistosoma mansoni	cell adhesion molecule	0.0015	0.054	0.054
Schistosoma mansoni	defective proboscis extension response (dpr)-related	0.0011	0.0271	0.0271
Echinococcus multilocularis	neuroglian	0.0014	0.0482	0.0217
Mycobacterium ulcerans	carboxylesterase, LipT	0.0024	0.1228	0.5
Onchocerca volvulus		0.0024	0.1228	0.5
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0016	0.0615	0.0354
Brugia malayi	Carboxylesterase family protein	0.0144	1	1
Loa Loa (eye worm)	hypothetical protein	0.0024	0.1228	0.0984

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 2.7 uM	Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)	ChEMBL.	14584942
IC50 (binding)	= 2.7 uM	Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)	ChEMBL.	14584942

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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

PubChem: 11305002

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 250916