TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 423.895 | Formula: C22H22ClN5O2
H donors: 3 H acceptors: 4 LogP: 4.73 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CCC(=O)Nc1cc(CNc2n(nc(c2C#N)CC)c2ccccc2)cc(c1O)Cl
InChi: 1S/C22H22ClN5O2/c1-3-18-16(12-24)22(28(27-18)15-8-6-5-7-9-15)25-13-14-10-17(23)21(30)19(11-14)26-20(29)4-2/h5-11,25,30H,3-4,13H2,1-2H3,(H,26,29)
InChiKey: ZVFPUKLUQKVLDD-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
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0461	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0078	0.1273	0.1273
Entamoeba histolytica	hypothetical protein	0.0037	0.0348	1
Leishmania major	importin beta-1 subunit, putative	0.0024	0.0051	1
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0024	0.0051	0.0088
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0078	0.1273	0.1273
Schistosoma mansoni	acetylcholinesterase	0.0078	0.1273	0.1273
Brugia malayi	Carboxylesterase family protein	0.0078	0.1273	0.1273
Echinococcus multilocularis	acetylcholinesterase	0.0461	1	1
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0319	0.6766	0.6766
Echinococcus multilocularis	acetylcholinesterase	0.0461	1	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0037	0.0348	0.0348
Schistosoma mansoni	glutaminase	0.0278	0.5825	0.5825
Echinococcus granulosus	acetylcholinesterase	0.0461	1	1
Loa Loa (eye worm)	hypothetical protein	0.0078	0.1273	0.1273
Echinococcus granulosus	geminin	0.0172	0.342	0.342
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0078	0.1273	0.1273
Echinococcus multilocularis	geminin	0.0172	0.342	0.342
Entamoeba histolytica	hypothetical protein	0.0024	0.0051	0.1464
Toxoplasma gondii	HEAT repeat-containing protein	0.003	0.018	1
Onchocerca volvulus		0.0078	0.1273	0.5
Trichomonas vaginalis	glutaminase, putative	0.0278	0.5825	1
Echinococcus granulosus	snurportin 1	0.0319	0.6766	0.6766
Echinococcus granulosus	para nitrobenzyl esterase	0.0078	0.1273	0.1273
Giardia lamblia	GTP-binding nuclear protein RAN/TC4	0.0022	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0078	0.1273	0.1273
Onchocerca volvulus		0.0078	0.1273	0.5
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0078	0.1273	0.5
Brugia malayi	Carboxylesterase family protein	0.0078	0.1273	0.1273
Schistosoma mansoni	BC026374 protein (S09 family)	0.0078	0.1273	0.1273
Schistosoma mansoni	importin beta-1	0.003	0.018	0.018
Brugia malayi	Carboxylesterase family protein	0.0078	0.1273	0.1273
Trypanosoma brucei	importin beta-1 subunit, putative	0.003	0.018	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.018	0.018
Schistosoma mansoni	hypothetical protein	0.0172	0.342	0.342
Schistosoma mansoni	hypothetical protein	0.0172	0.342	0.342
Echinococcus granulosus	carboxylesterase 5A	0.0461	1	1
Loa Loa (eye worm)	hypothetical protein	0.0078	0.1273	0.1273
Echinococcus multilocularis	para nitrobenzyl esterase	0.0078	0.1273	0.1273
Mycobacterium ulcerans	glutaminase	0.0278	0.5825	1
Onchocerca volvulus		0.0078	0.1273	0.5
Loa Loa (eye worm)	hypothetical protein	0.0461	1	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0037	0.0348	0.0348
Echinococcus multilocularis	carboxylesterase 5A	0.0461	1	1
Loa Loa (eye worm)	carboxylesterase	0.0461	1	1
Entamoeba histolytica	hypothetical protein	0.0037	0.0348	1
Entamoeba histolytica	hypothetical protein	0.0037	0.0348	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0078	0.1273	0.5
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0078	0.1273	0.1273
Brugia malayi	Carboxylesterase family protein	0.0078	0.1273	0.1273
Schistosoma mansoni	transcription factor LCR-F1	0.0037	0.0348	0.0348
Schistosoma mansoni	hypothetical protein	0.0319	0.6766	0.6766
Echinococcus multilocularis	snurportin 1	0.0319	0.6766	0.6766
Plasmodium falciparum	importin beta, putative	0.003	0.018	1
Brugia malayi	glutaminase DH11.1	0.0278	0.5825	0.5825
Loa Loa (eye worm)	hypothetical protein	0.0078	0.1273	0.1273
Echinococcus multilocularis	neuroligin	0.0078	0.1273	0.1273
Brugia malayi	Carboxylesterase family protein	0.0461	1	1
Loa Loa (eye worm)	hypothetical protein	0.0461	1	1
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0024	0.0051	1
Trichomonas vaginalis	spcc417.12 protein, putative	0.0078	0.1273	0.2186
Echinococcus granulosus	BC026374 protein S09 family	0.0078	0.1273	0.1273
Brugia malayi	RNA, U transporter 1	0.0085	0.1435	0.1435
Loa Loa (eye worm)	carboxylesterase	0.0078	0.1273	0.1273
Brugia malayi	Importin beta-1 subunit	0.003	0.018	0.018
Plasmodium vivax	importin-beta 2, putative	0.003	0.018	1
Trichomonas vaginalis	importin beta-1, putative	0.0024	0.0051	0.0088
Entamoeba histolytica	hypothetical protein	0.0037	0.0348	1
Loa Loa (eye worm)	hypothetical protein	0.0078	0.1273	0.1273
Brugia malayi	hypothetical protein	0.0037	0.0348	0.0348
Loa Loa (eye worm)	carboxylesterase	0.0078	0.1273	0.1273
Schistosoma mansoni	hypothetical protein	0.0037	0.0348	0.0348
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0078	0.1273	0.1273
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0078	0.1273	0.1273
Loa Loa (eye worm)	acetylcholinesterase 1	0.0461	1	1
Onchocerca volvulus		0.0078	0.1273	0.5
Echinococcus granulosus	neuroligin	0.0078	0.1273	0.1273
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0024	0.0051	0.0088
Loa Loa (eye worm)	glutaminase 2	0.0278	0.5825	0.5825
Echinococcus multilocularis	importin subunit beta 1	0.003	0.018	0.018
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0078	0.1273	0.1273
Loa Loa (eye worm)	hypothetical protein	0.0078	0.1273	0.1273
Loa Loa (eye worm)	glutaminase	0.0278	0.5825	0.5825
Schistosoma mansoni	gliotactin	0.0078	0.1273	0.1273
Brugia malayi	hypothetical protein	0.0078	0.1273	0.1273
Onchocerca volvulus		0.0078	0.1273	0.5
Echinococcus granulosus	acetylcholinesterase	0.0461	1	1
Echinococcus granulosus	importin subunit beta 1	0.003	0.018	0.018
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0078	0.1273	0.2186
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0078	0.1273	0.5
Loa Loa (eye worm)	hypothetical protein	0.0078	0.1273	0.1273
Trypanosoma brucei	importin beta-1 subunit, putative	0.003	0.018	1

Activities

No activities found for this compound.

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: CHEMBL2407237

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 1770360