TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 444.936 | Formula: C24H17ClN4OS
H donors: 0 H acceptors: 2 LogP: 5.14 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccccc1C1=NCc2n(c3c1cc(s3)C#CCOc1ccccc1)c(nn2)C
InChi: 1S/C24H17ClN4OS/c1-16-27-28-22-15-26-23(19-11-5-6-12-21(19)25)20-14-18(31-24(20)29(16)22)10-7-13-30-17-8-3-2-4-9-17/h2-6,8-9,11-12,14H,13,15H2,1H3
InChiKey: QQLZIESJNHPHFT-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
Homo sapiens	platelet-activating factor receptor	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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	g-protein coupled receptor	platelet-activating factor receptor	342 aa	302 aa	22.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	importin subunit beta 1	0.003	0.0036	0.0019
Brugia malayi	hypothetical protein	0.0094	0.0191	0.0749
Loa Loa (eye worm)	hypothetical protein	0.003	0.0036	0.049
Trypanosoma cruzi	ribonuclease H1, putative	0.1065	0.2547	1
Brugia malayi	RNA, U transporter 1	0.0085	0.0171	0.0671
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	0.0094	0.0191	0.0633
Trichomonas vaginalis	NeSL-1_NeSL reverse transcriptases, putative	0.0094	0.0191	0.0666
Trichomonas vaginalis	CMGC family protein kinase	0.0053	0.0092	0.0276
Echinococcus granulosus	ribonuclease H1	0.1065	0.2547	1
Trichomonas vaginalis	ribonuclease H1, putative	0.1065	0.2547	1
Echinococcus multilocularis	mitogen activated protein kinase	0.0053	0.0092	0.0241
Echinococcus granulosus	snurportin 1	0.0321	0.0742	0.2824
Schistosoma mansoni	phosphoglucomutase	0.1065	0.2547	0.2523
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	0.0094	0.0191	0.0633
Trypanosoma brucei	unspecified product	0.1158	0.2774	0.2748
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0053	0.0092	0.0241
Brugia malayi	Pao retrotransposon peptidase family protein	0.0094	0.0191	0.0749
Brugia malayi	reverse transcriptase	0.0094	0.0191	0.0749
Trypanosoma brucei	RNA helicase, putative	0.4136	1	1
Brugia malayi	Zinc knuckle family protein	0.0094	0.0191	0.0749
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	0.0094	0.0191	0.0633
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0053	0.0092	0.1244
Onchocerca volvulus	Telomerase reverse transcriptase homolog	0.0094	0.0191	0.0633
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	0.0094	0.0191	0.0633
Giardia lamblia	Reverse transcriptase/endonuclease, putative	0.0094	0.0191	0.0401
Schistosoma mansoni	hypothetical protein	0.0321	0.0742	0.0713
Trichomonas vaginalis	CMGC family protein kinase	0.0053	0.0092	0.0276
Brugia malayi	Pao retrotransposon peptidase family protein	0.0094	0.0191	0.0749
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	0.0094	0.0191	0.0633
Schistosoma mansoni	family A2 unassigned peptidase (A02 family)	0.024	0.0545	0.0515
Schistosoma mansoni	hypothetical protein	0.0094	0.0191	0.016
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0053	0.0092	0.0056
Echinococcus granulosus	mitogen activated protein kinase	0.0053	0.0092	0.0241
Schistosoma mansoni	scy1(yeast) protein kinase-like	0.0094	0.0191	0.016
Mycobacterium tuberculosis	Possible maturase	0.0094	0.0191	0.5
Brugia malayi	Pao retrotransposon peptidase family protein	0.0094	0.0191	0.0749
Schistosoma mansoni	intracisternal A-particle retropepsin (A02 family)	0.1319	0.3163	0.3142
Echinococcus granulosus	RNA directed DNA polymerase reverse transcriptase	0.0094	0.0191	0.0633
Giardia lamblia	Reverse transcriptase/endonuclease, putative	0.0094	0.0191	0.0401
Brugia malayi	Zinc knuckle family protein	0.0094	0.0191	0.0749
Brugia malayi	Pao retrotransposon peptidase family protein	0.0094	0.0191	0.0749
Trypanosoma brucei	ingi protein (ORF1)	0.1158	0.2774	0.2748
Onchocerca volvulus		0.0094	0.0191	0.0633
Brugia malayi	RNase H family protein	0.1065	0.2547	1
Trypanosoma brucei	protein kinase, putative	0.0053	0.0092	0.0056
Onchocerca volvulus		0.0094	0.0191	0.0633
Trypanosoma brucei	retrotransposon hot spot protein 4 (RHS4), interrupted	0.1158	0.2774	0.2748
Loa Loa (eye worm)	intermediate filament protein	0.0028	0.0032	0.0427
Schistosoma mansoni	phosphoglucomutase	0.1065	0.2547	0.2523
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0053	0.0092	0.0223
Schistosoma mansoni	hypothetical protein	0.0094	0.0191	0.016
Brugia malayi	Pao retrotransposon peptidase family protein	0.0094	0.0191	0.0749
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0053	0.0092	0.0276
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0053	0.0092	0.0276
Giardia lamblia	Reverse transcriptase/endonuclease, putative	0.0094	0.0191	0.0401
Trypanosoma brucei	Endonuclease-reverse transcriptase/Reverse transcriptase (RNA-dependent DNA polymerase), putative	0.0094	0.0191	0.0155
Echinococcus granulosus	RNA directed DNA polymerase reverse transcriptase	0.0094	0.0191	0.0633
Brugia malayi	Pao retrotransposon peptidase family protein	0.0094	0.0191	0.0749
Schistosoma mansoni	phosphoglucomutase	0.1065	0.2547	0.2523
Echinococcus multilocularis	geminin	0.0177	0.0392	0.1433
Brugia malayi	RNase H family protein	0.1065	0.2547	1
Giardia lamblia	Reverse transcriptase/endonuclease	0.0094	0.0191	0.0401
Brugia malayi	hypothetical protein	0.0094	0.0191	0.0749
Echinococcus granulosus	geminin	0.0177	0.0392	0.1433
Trypanosoma brucei	ingi protein (ORF1)	0.1158	0.2774	0.2748
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0053	0.0092	0.0276
Echinococcus granulosus	mitogen activated protein kinase 3	0.0053	0.0092	0.0241
Plasmodium falciparum	importin beta, putative	0.003	0.0036	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0094	0.0192	0.0161
Treponema pallidum	ribonuclease H (rnhA)	0.1065	0.2547	0.5
Trichomonas vaginalis	CMGC family protein kinase	0.0053	0.0092	0.0276
Brugia malayi	Pao retrotransposon peptidase family protein	0.0094	0.0191	0.0749
Brugia malayi	Pao retrotransposon peptidase family protein	0.0094	0.0191	0.0749
Schistosoma mansoni	hypothetical protein	0.0177	0.0392	0.0362
Brugia malayi	Pao retrotransposon peptidase family protein	0.0094	0.0191	0.0749
Trichomonas vaginalis	reverse transcriptases, putative	0.0094	0.0191	0.0666
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	0.0094	0.0191	0.0633
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0053	0.0092	0.0276
Schistosoma mansoni	serine/threonine protein kinase	0.0053	0.0092	0.0061
Plasmodium vivax	importin-beta 2, putative	0.003	0.0036	0.5
Echinococcus granulosus	RNA directed DNA polymerase reverse transcriptase	0.0094	0.0191	0.0633
Brugia malayi	Pao retrotransposon peptidase family protein	0.0094	0.0191	0.0749
Trypanosoma cruzi	hypothetical protein, conserved	0.0094	0.0191	0.0666
Schistosoma mansoni	hypothetical protein	0.0177	0.0392	0.0362
Brugia malayi	RNase H family protein	0.1065	0.2547	1
Brugia malayi	intermediate filament protein	0.0028	0.0032	0.0124
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	0.0094	0.0191	0.0633
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	0.0094	0.0191	0.0633
Trypanosoma brucei	ribonuclease H1	0.1065	0.2547	0.252
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0028	0.0032	0.0427
Trypanosoma brucei	SLACS reverse transcriptase, putative	0.0094	0.0191	0.0155
Brugia malayi	MAP kinase sur-1	0.0053	0.0092	0.0363
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0321	0.0742	1
Brugia malayi	hypothetical protein	0.0094	0.0191	0.0749
Giardia lamblia	Reverse transcriptase/endonuclease, putative	0.0094	0.0191	0.0401
Brugia malayi	Pao retrotransposon peptidase family protein	0.0094	0.0191	0.0749
Echinococcus multilocularis	ribonuclease H1	0.1065	0.2547	1
Brugia malayi	hypothetical protein	0.0094	0.0191	0.0749
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0053	0.0092	0.0276
Wolbachia endosymbiont of Brugia malayi	ribonuclease HI	0.1065	0.2547	0.5
Trichomonas vaginalis	reverse transcriptases, putative	0.0094	0.0191	0.0666
Echinococcus multilocularis	snurportin 1	0.0321	0.0742	0.2824
Brugia malayi	Importin beta-1 subunit	0.003	0.0036	0.0143
Onchocerca volvulus	Ribonuclease H1 homolog	0.1065	0.2547	1
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	0.0094	0.0191	0.0633
Loa Loa (eye worm)	hypothetical protein	0.0028	0.003	0.041
Echinococcus granulosus	RNA directed DNA polymerase	0.0094	0.0191	0.0633
Trichomonas vaginalis	reverse transcriptase [C. elegans], putative	0.0094	0.0191	0.0666
Trichomonas vaginalis	CMGC family protein kinase	0.0053	0.0092	0.0276
Brugia malayi	Pao retrotransposon peptidase family protein	0.0094	0.0191	0.0749
Trypanosoma brucei	SLACS retrotransposable element (part), putative	0.0094	0.0191	0.0155
Brugia malayi	Pao retrotransposon peptidase family protein	0.0094	0.0191	0.0749
Trypanosoma cruzi	ribonuclease H1, putative	0.1065	0.2547	1
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.0094	0.0191	0.0633
Brugia malayi	Intermediate filament tail domain containing protein	0.0028	0.0032	0.0124
Entamoeba histolytica	hypothetical protein	0.0024	0.0023	0.5
Echinococcus multilocularis	importin subunit beta 1	0.003	0.0036	0.0019
Schistosoma mansoni	importin beta-1	0.003	0.0036	0.0005
Leishmania major	ribonuclease H1, putative	0.1065	0.2547	1
Echinococcus granulosus	RNA directed DNA polymerase reverse transcriptase	0.0094	0.0191	0.0633
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0032	0.0427
Brugia malayi	reverse transcriptase	0.0094	0.0191	0.0749
Echinococcus granulosus	KRAB A domain containing protein	0.0094	0.0191	0.0633
Brugia malayi	reverse transcriptase	0.0094	0.0191	0.0749
Schistosoma mansoni	protein kinase	0.0094	0.0191	0.016
Brugia malayi	Pao retrotransposon peptidase family protein	0.0094	0.0191	0.0749
Toxoplasma gondii	ribonuclease HI protein	0.1065	0.2547	1
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0053	0.0092	0.0276
Trypanosoma brucei	hypothetical protein, conserved	0.1158	0.2774	0.2748
Echinococcus multilocularis	RNA directed DNA polymerase	0.0094	0.0191	0.0633
Giardia lamblia	Ribonuclease H	0.1065	0.2547	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 3 nM	PAF-antagonist activity determined in dog platelets by PAF-binding assay	ChEMBL.	2002463
IC50 (binding)	= 3 nM	PAF-antagonist activity determined in dog platelets by PAF-binding assay	ChEMBL.	2002463
ID50 (functional)	= 0.006 mg kg-1	Inhibition of PAF-induced bronchoconstriction in the guinea pig after intravenous administration	ChEMBL.	2002463
ID50 (functional)	= 0.006 mg kg-1	Inhibition of PAF-induced bronchoconstriction in the guinea pig after intravenous administration	ChEMBL.	2002463
ID50 (functional)	= 0.1 mg kg-1	Inhibition of PAF-induced bronchoconstriction in guinea pig after oral administration after two-hour pretreatment time	ChEMBL.	2002463

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

ChEMBL: CHEMBL20163
PubChem: 14851881

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 23068