TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 369.419 | Formula: C22H19N5O
H donors: 1 H acceptors: 4 LogP: 3.33 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CC(=O)N(c1ccc(cc1)Nc1ncc2c(n1)ccc(c2)c1ccncc1)C
InChi: 1S/C22H19N5O/c1-15(28)27(2)20-6-4-19(5-7-20)25-22-24-14-18-13-17(3-8-21(18)26-22)16-9-11-23-12-10-16/h3-14H,1-2H3,(H,24,25,26)
InChiKey: FDZFHPSXTIIWQD-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
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0673	0.0543
Giardia lamblia	ABC transporter	0.011	0.9858	0.5
Trichomonas vaginalis	ABC transporter, putative	0.0014	0.0376	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0014	0.0376	1
Echinococcus granulosus	multidrug resistance protein 1	0.0014	0.0376	0.0376
Loa Loa (eye worm)	multidrug resistance protein 3	0.0014	0.0376	0.0175
Trypanosoma cruzi	hypothetical protein, conserved	0.0018	0.0815	0.0152
Echinococcus multilocularis	ATP binding cassette sub family G	0.0111	1	1
Trichomonas vaginalis	abcb9, putative	0.0014	0.0376	1
Trypanosoma brucei	ATP-binding cassette protein, putative	0.0111	1	1
Echinococcus granulosus	multidrug resistance protein 1	0.0014	0.0376	0.0376
Schistosoma mansoni	ATP-binding cassette sub-family g2 (white protein) (abcg2)	0.0111	1	1
Echinococcus granulosus	5'partial\|ATP binding cassette sub family B	0.0012	0.0234	0.0234
Mycobacterium tuberculosis	Probable conserved transmembrane ATP-binding protein ABC transporter	0.0093	0.8189	1
Echinococcus multilocularis	ATP binding cassette sub family B	0.0012	0.0234	0.0234
Trypanosoma brucei	ABC transporter, putative	0.0111	1	1
Trichomonas vaginalis	abcb9, putative	0.0014	0.0376	1
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0014	0.0376	1
Trichomonas vaginalis	ABC transporter, putative	0.0014	0.0376	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0014	0.0376	0.0376
Toxoplasma gondii	ATP-binding cassette G family transporter ABCG107	0.0018	0.0815	0.0457
Schistosoma mansoni	ABC transporter	0.0017	0.0673	0.0309
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0014	0.0376	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0014	0.0376	1
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0111	1	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0014	0.0376	0.0376
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0111	1	1
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0111	1	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0014	0.0376	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0014	0.0376	1
Entamoeba histolytica	ABC transporter, putative	0.0111	1	1
Trypanosoma cruzi	ATP-binding cassette protein, putative	0.0111	1	1
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.0014	0.0376	0.5
Toxoplasma gondii	ATP-binding cassette G family transporter ABCG96	0.0018	0.0815	0.0457
Leishmania major	ATP-binding cassette protein subfamily G, member 4, putative	0.0111	1	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0014	0.0376	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0014	0.0376	1
Toxoplasma gondii	ATP-binding cassette G family transporter ABCG84	0.0111	1	1
Leishmania major	ATP-binding cassette protein subfamily G, member 2, putative	0.0018	0.0815	0.0457
Brugia malayi	RE11181p	0.0017	0.0673	0.0374
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0014	0.0376	0.0376
Trypanosoma cruzi	ATP-binding cassette protein subfamily G	0.0018	0.0815	0.0152
Trichomonas vaginalis	ABC transporter, putative	0.0014	0.0376	1
Leishmania major	ATP-binding cassette protein subfamily G, member 1, putative	0.0018	0.0815	0.0457
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0014	0.0376	1
Echinococcus multilocularis	multidrug resistance protein 1	0.0014	0.0376	0.0376
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0014	0.0376	0.0376
Entamoeba histolytica	ATP-binding cassette sub-family G1, putative	0.0017	0.0673	0.0309
Toxoplasma gondii	ATP-binding cassette G family transporter ABCG89	0.0018	0.0815	0.0457
Schistosoma mansoni	hypothetical protein	0.0093	0.8189	0.8118
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0014	0.0376	1
Echinococcus granulosus	ATP binding cassette sub family G	0.0111	1	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0014	0.0376	1
Trypanosoma cruzi	ATP-binding cassette protein subfamily G	0.0018	0.0815	0.0152
Trichomonas vaginalis	abcb9, putative	0.0014	0.0376	1
Mycobacterium tuberculosis	Probable daunorubicin-dim-transport integral membrane protein ABC transporter DrrC	0.0017	0.0673	0.0381
Trichomonas vaginalis	taga, putative	0.0014	0.0376	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0014	0.0376	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0014	0.0376	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0014	0.0376	1
Toxoplasma gondii	ATP-binding cassette G family transporter ABCG87	0.0018	0.0815	0.0457
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0014	0.0376	0.0376
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0014	0.0376	1
Trypanosoma cruzi	ABC transporter, putative	0.0018	0.0815	0.0152
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0014	0.0376	1
Trypanosoma cruzi	ABC transporter, putative	0.0111	1	1
Echinococcus multilocularis	ATP binding cassette sub family G	0.0111	1	1
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0014	0.0376	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0014	0.0376	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0014	0.0376	0.0376
Leishmania major	ATP-binding cassette protein subfamily G, member 5, putative	0.0018	0.0815	0.0457
Echinococcus multilocularis	multidrug resistance protein 1	0.0014	0.0376	0.0376
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0014	0.0376	1
Plasmodium vivax	ABC transporter G family member 2, putative	0.0111	1	1
Echinococcus multilocularis	ATP binding cassette sub family G	0.0111	1	1
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0376	0.0175
Mycobacterium tuberculosis	Probable conserved integral membrane protein ABC transporter	0.0017	0.0673	0.0381
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0014	0.0376	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0014	0.0376	0.0376
Onchocerca volvulus		0.0014	0.0376	0.5
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0014	0.0376	0.0376
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0014	0.0376	0.0376
Leishmania major	ATP-binding cassette protein subfamily G, member 6, putative	0.0111	1	1
Brugia malayi	hypothetical protein	0.0017	0.0673	0.0374
Mycobacterium leprae	Probable lipopolysaccharide transport integral membrane ABC transporter RfbD	0.0017	0.0673	0.5
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0014	0.0376	1
Brugia malayi	ABC transporter family protein	0.0094	0.8331	1
Echinococcus granulosus	ATP binding cassette sub family G	0.0111	1	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0673	0.0543
Plasmodium falciparum	ABC transporter G family member 2	0.0111	1	1
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0376	0.0175
Schistosoma mansoni	ABC transporter	0.0094	0.8331	0.8265
Trypanosoma cruzi	hypothetical protein, conserved	0.0018	0.0815	0.0152
Echinococcus granulosus	multidrug resistance protein 1	0.0014	0.0376	0.0376
Loa Loa (eye worm)	ABC transporter	0.0094	0.8331	1
Mycobacterium tuberculosis	Probable O-antigen/lipopolysaccharide transport integral membrane protein ABC transporter RfbD	0.0017	0.0673	0.0381
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0014	0.0376	1
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.0014	0.0376	0.0175
Trichomonas vaginalis	ABC transporter, putative	0.0014	0.0376	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0673	0.0543

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)		Inhibition of wild type BRAF in human A549 cells coexpressing KRAS mutant assessed as decrease in ERK phosphorylation after 75 mins by Western blotting analysis	ChEMBL.	23398453

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: CHEMBL2335888

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 1732530