TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 418.531 | Formula: C25H30N4O2
H donors: 2 H acceptors: 2 LogP: 5.37 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1cc2nc([nH]c2cc1N1CCCC1)C1CCCCC1)OCc1ccccc1
InChi: 1S/C25H30N4O2/c30-25(31-17-18-9-3-1-4-10-18)28-22-15-20-21(16-23(22)29-13-7-8-14-29)27-24(26-20)19-11-5-2-6-12-19/h1,3-4,9-10,15-16,19H,2,5-8,11-14,17H2,(H,26,27)(H,28,30)
InChiKey: ZGYVJIQNSGQUKA-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
Plasmodium vivax	GTP-binding nuclear protein RAN/TC4, putative	0.0023	0.0479	0.6744
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.1214	0.1208
Entamoeba histolytica	Ran family GTPase	0.0023	0.0479	0.881
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.1214	0.1214
Echinococcus multilocularis	ATP dependent DNA helicase Q1	0.0011	0.0151	0.0145
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0011	0.0151	0.2136
Entamoeba histolytica	hypothetical protein	0.0026	0.0544	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.1214	0.1214
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0011	0.0151	0.0631
Trichomonas vaginalis	DNA helicase recq, putative	0.0027	0.0589	1
Trypanosoma brucei	GTP-binding nuclear protein rtb2, putative	0.0023	0.0479	0.6744
Trichomonas vaginalis	DNA helicase recq, putative	0.0015	0.0242	0.4037
Schistosoma mansoni	DNA helicase recq5	0.0011	0.0151	0.0151
Plasmodium falciparum	GTP-binding nuclear protein RAN/TC4	0.0023	0.0479	0.6744
Plasmodium falciparum	ATP-dependent DNA helicase Q1	0.0011	0.0151	0.2065
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0151	0.0167
Leishmania major	importin beta-1 subunit, putative	0.0026	0.0544	1
Echinococcus granulosus	importin subunit beta 1	0.0032	0.0707	0.0701
Schistosoma mansoni	importin-beta 2	0.0006	0.0006	0.0006
Loa Loa (eye worm)	ATP-dependent DNA helicase	0.0011	0.0151	0.0167
Brugia malayi	Bloom's syndrome protein homolog	0.0027	0.0589	0.2541
Echinococcus granulosus	ATP dependent DNA helicase Q5	0.0011	0.0151	0.0145
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0011	0.0151	0.2136
Plasmodium vivax	ADP-dependent DNA helicase RecQ, putative	0.0019	0.0348	0.487
Schistosoma mansoni	DNA helicase recq1	0.0011	0.0151	0.0151
Echinococcus multilocularis	snurportin 1	0.0338	0.9069	0.9068
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.005	0.1214	0.5263
Loa Loa (eye worm)	hypothetical protein	0.0138	0.36	0.397
Trichomonas vaginalis	DNA helicase recq1, putative	0.0027	0.0589	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.1214	0.1208
Trypanosoma cruzi	GTP-binding nuclear protein rtb2, putative	0.0023	0.0479	0.881
Echinococcus granulosus	ATP dependent DNA helicase Q1	0.0011	0.0151	0.0145
Trichomonas vaginalis	importin beta-1, putative	0.0026	0.0544	0.9217
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0018	0.0342	0.4832
Trypanosoma brucei	importin beta-1 subunit, putative	0.0032	0.0707	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.1214	0.1208
Toxoplasma gondii	HEAT repeat-containing protein	0.0006	0.0006	0.009
Brugia malayi	GTP-binding nuclear protein RAN/TC4	0.0023	0.0479	0.206
Leishmania major	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0015	0.0242	0.438
Trypanosoma cruzi	GTP-binding nuclear protein rtb2, putative	0.0023	0.0479	0.881
Trichomonas vaginalis	ran, putative	0.0023	0.0479	0.8107
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0338	0.9069	1
Plasmodium falciparum	ADP-dependent DNA helicase RecQ	0.0024	0.0499	0.7026
Toxoplasma gondii	HEAT repeat-containing protein	0.0006	0.0006	0.009
Giardia lamblia	GTP-binding nuclear protein RAN/TC4	0.0023	0.0479	1
Plasmodium falciparum	importin beta, putative	0.0032	0.0707	1
Echinococcus multilocularis	ATP dependent DNA helicase Q5	0.0011	0.0151	0.0145
Loa Loa (eye worm)	importin-beta domain-containing protein	0.0006	0.0006	0.0007
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0026	0.0544	0.9217
Toxoplasma gondii	GTP-binding nuclear protein ran/tc4	0.0023	0.0479	0.6773
Schistosoma mansoni	blooms syndrome DNA helicase	0.0022	0.0432	0.0432
Schistosoma mansoni	importin beta-1	0.0032	0.0707	0.0707
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0026	0.0544	0.9217
Schistosoma mansoni	ran	0.0023	0.0479	0.0479
Brugia malayi	RNA, U transporter 1	0.009	0.23	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.1214	0.1208
Trypanosoma brucei	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0015	0.0242	0.3358
Echinococcus multilocularis	geminin	0.0372	1	1
Schistosoma mansoni	ran	0.0023	0.0479	0.0479
Echinococcus granulosus	snurportin 1	0.0338	0.9069	0.9068
Schistosoma mansoni	hypothetical protein	0.0372	1	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0707	0.078
Trypanosoma brucei	importin beta-1 subunit, putative	0.0032	0.0707	1
Trypanosoma cruzi	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0015	0.0242	0.4446
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0011	0.0151	0.0631
Entamoeba histolytica	recQ family helicase, putative	0.0015	0.0242	0.4446
Schistosoma mansoni	hypothetical protein	0.0372	1	1
Echinococcus multilocularis	importin subunit beta 1	0.0032	0.0707	0.0701
Echinococcus granulosus	bloom syndrome protein	0.0027	0.0589	0.0583
Entamoeba histolytica	HEAT repeat domain containing protein	0.0006	0.0006	0.0118
Echinococcus multilocularis	GTP binding nuclear protein Ran	0.0023	0.0479	0.0473
Brugia malayi	Importin beta-1 subunit	0.0032	0.0707	0.3055
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0026	0.0544	1
Schistosoma mansoni	hypothetical protein	0.0338	0.9069	0.9069
Loa Loa (eye worm)	GTP-binding nuclear protein RAN/TC4	0.0023	0.0479	0.0528
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.1214	0.1214
Echinococcus multilocularis	bloom syndrome protein	0.0027	0.0589	0.0583
Loa Loa (eye worm)	RecQ helicase	0.0027	0.0589	0.065
Plasmodium vivax	importin-beta 2, putative	0.0032	0.0707	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.005	0.1214	0.1339
Toxoplasma gondii	HEAT repeat-containing protein	0.0032	0.0707	1
Leishmania major	GTP-binding protein, putative	0.0023	0.0479	0.8795
Echinococcus granulosus	GTP binding nuclear protein Ran	0.0023	0.0479	0.0473
Treponema pallidum	ATP-dependent DNA helicase	0.0006	0.00000000012705	0.5
Loa Loa (eye worm)	kap beta 3 protein	0.0006	0.0006	0.0007

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	= 3.13 ug ml-1	Antibacterial activity against Mycobacterium tuberculosis H37Rv assessed as parasite growth inhibition after 6 days by microplate Alamar Blue assay	ChEMBL.	24266862
MIC99 (functional)	= 3.7 uM	Antimycobacterial activity against Mycobacterium tuberculosis H37Rv after 24 hrs by microplate Alamar Blue assay	ChEMBL.	21126020
MIC99 (functional)	= 3.7 uM	Antimycobacterial activity against Mycobacterium tuberculosis H37Rv NHN20 after 24 hrs by microplate Alamar Blue assay	ChEMBL.	21126020
MIC99 (functional)	= 3.7 uM	Antimycobacterial activity against Mycobacterium tuberculosis H37Rv W210 after 24 hrs by microplate Alamar Blue assay	ChEMBL.	21126020
MIC99 (functional)	= 3.7 uM	Antimycobacterial activity against Mycobacterium tuberculosis H37Rv TN587 after 24 hrs by microplate Alamar Blue assay	ChEMBL.	21126020
MIC99 (functional)	= 3.7 uM	Antimycobacterial activity against Mycobacterium tuberculosis H37Rv NHN382 after 24 hrs by microplate Alamar Blue assay	ChEMBL.	21126020
MIC99 (functional)	= 3.7 uM	Antimycobacterial activity against Mycobacterium tuberculosis H37Rv NHN335 after 24 hrs by microplate Alamar Blue assay	ChEMBL.	21126020

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: CHEMBL1651205

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1490986