TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 339.39 | Formula: C22H17N3O
H donors: 2 H acceptors: 1 LogP: 5.06 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1cccc2c1cccc2)N/N=C\c1cccc2c1cccc2
InChi: 1S/C22H17N3O/c26-22(24-21-14-6-10-17-8-2-4-13-20(17)21)25-23-15-18-11-5-9-16-7-1-3-12-19(16)18/h1-15H,(H2,24,25,26)/b23-15-
InChiKey: KCIYPIOXTPXJDX-HAHDFKILSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0256	0	0.5
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.2426	1	1
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.2426	1	1
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0379	0.0564	0.0371
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1933	0.7731	0.7684
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1317	0.4889	0.4784
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0823	0.2612	0.2461
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2074	0.8378	0.8345
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0451	0.0899	0.0355
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0475	0.1008	0.0823
Loa Loa (eye worm)	phosphatidylinositol 3	0.0827	0.2629	0.2478
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2426	1	1
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.2426	1	1
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0823	0.2612	0.2461
Trichomonas vaginalis	conserved hypothetical protein	0.0527	0.1247	0.1068
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1933	0.7731	0.7684
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0477	0.102	0.0786
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1319	0.4898	0.4794
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1634	0.6349	0.6274
Toxoplasma gondii	target of rapamycin (TOR), putative	0.1809	0.7158	1
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0588	0.153	0.114
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.1935	0.774	0.7605
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0475	0.1008	0.047
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0827	0.2629	0.2478
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2426	1	1
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.0475	0.1008	0.047
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.1411	0.5324	0.5108
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1809	0.7158	0.71
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0687	0.1984	0.1505
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1809	0.7158	0.71
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0823	0.2612	0.2171
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1317	0.4889	0.4784
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0379	0.0564	0.0129
Loa Loa (eye worm)	hypothetical protein	0.049	0.1079	0.0896
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1809	0.7158	0.71
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0827	0.2629	0.2189
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.2426	1	1
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0475	0.1008	0.0593
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0823	0.2612	0.2461
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0475	0.1008	0.0593
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1582	0.6109	0.603
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1809	0.7158	0.71
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1319	0.4898	0.4794
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1443	0.5471	0.5378
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1809	0.7158	0.71
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1457	0.5537	0.5445
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0827	0.2629	0.2478
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0827	0.2629	0.2289
Trypanosoma cruzi	target of rapamycin kinase 3	0.1935	0.774	0.7694
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.2426	1	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.2426	1	1
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0823	0.2612	0.2461
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.2426	1	1
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0379	0.0564	0.0371
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0475	0.1008	0.0593
Entamoeba histolytica	hypothetical protein	0.0687	0.1984	0.1505
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0827	0.2629	0.2478
Entamoeba histolytica	protein kinase rad3, putative	0.0475	0.1008	0.047
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.2426	1	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.2426	1	1
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0614	0.1649	0.1477
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0827	0.2629	0.2478
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0827	0.2629	0.2478
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1457	0.5537	0.5445
Loa Loa (eye worm)	phosphatidylinositol 3	0.1275	0.4695	0.4586
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.2426	1	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0823	0.2612	0.2272
Echinococcus multilocularis	serine protein kinase ATM	0.0475	0.1008	0.0593
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0827	0.2629	0.2289
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0823	0.2612	0.2461
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1317	0.4889	0.4784
Loa Loa (eye worm)	hypothetical protein	0.0352	0.0441	0.0245
Trichomonas vaginalis	conserved hypothetical protein	0.0352	0.0441	0.0245
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.1158	0.4155	0.3805
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0475	0.1008	0.0823
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.1019	0.3516	0.3129
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0588	0.1528	0.1138
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.2426	1	1
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0827	0.2629	0.2289
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0827	0.2629	0.2478
Loa Loa (eye worm)	hypothetical protein	0.0475	0.1008	0.0823
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1933	0.7731	0.7684
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0665	0.1886	0.1719
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0827	0.2629	0.2189
Giardia lamblia	GTOR	0.2426	1	1
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.2426	1	1
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0379	0.0564	0.0371
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1809	0.7158	0.71
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0475	0.1008	0.0593
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1809	0.7158	0.71
Loa Loa (eye worm)	hypothetical protein	0.0527	0.1247	0.1068
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0475	0.1008	0.0593
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.1411	0.5324	0.5108
Loa Loa (eye worm)	hypothetical protein	0.0588	0.1528	0.1354
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0475	0.1008	0.0823
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1933	0.7731	0.7684
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0475	0.1008	0.0593
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0527	0.1247	0.039
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0648	0.1806	0.1316
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0588	0.1528	0.1138
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1933	0.7731	0.7684
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.1411	0.5324	0.5108
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.1935	0.774	0.6934
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.0379	0.0564	0.0371
Echinococcus granulosus	serine protein kinase ATM	0.0475	0.1008	0.0593
Entamoeba histolytica	hypothetical protein	0.0475	0.1008	0.047
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0475	0.1008	0.0823
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1457	0.5537	0.5445
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1319	0.4898	0.4794
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2426	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0827	0.2629	0.2478
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0475	0.1008	0.0823
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0588	0.1528	0.1138
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0379	0.0564	0.0129
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1319	0.4898	0.4794
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0614	0.1649	0.1477
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1443	0.5471	0.5378
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0827	0.2629	0.2289

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-5.416	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5.365	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.972	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.884	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.634	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.626	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.453	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.378	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.114	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory)	ChEMBL.	No reference

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: CHEMBL2004723

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 1633490