TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 347.453 | Formula: C22H25N3O
H donors: 0 H acceptors: 1 LogP: 3.91 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CCC(n1ccnc1)c1ccc(cc1)c1ccc(cc1)N1CCOCC1
InChi: 1S/C22H25N3O/c1-2-22(25-12-11-23-17-25)20-5-3-18(4-6-20)19-7-9-21(10-8-19)24-13-15-26-16-14-24/h3-12,17,22H,2,13-16H2,1H3
InChiKey: FVLLKKOZZXOOHZ-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	cytochrome P450, family 17, subfamily A, polypeptide 1	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
Brugia malayi	Cytochrome P450 family protein	cytochrome P450, family 17, subfamily A, polypeptide 1	508 aa	468 aa	25.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0053	0.0719	0.1814
Brugia malayi	serine/threonine-protein kinase plk-2	0.0092	0.2251	0.5675
Echinococcus multilocularis	pyruvate kinase	0.0078	0.1686	0.2788
Loa Loa (eye worm)	hypothetical protein	0.0103	0.2676	0.6746
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0001	0.0001
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.0968	0.3861
Brugia malayi	beta-lactamase	0.0035	0.0001	0.0003
Schistosoma mansoni	hypothetical protein	0.007	0.1391	0.1391
Brugia malayi	RNA recognition motif domain containing protein	0.0135	0.3966	1
Schistosoma mansoni	tar DNA-binding protein	0.0135	0.3966	0.3966
Loa Loa (eye worm)	RNA binding protein	0.0135	0.3966	1
Trichomonas vaginalis	CAMK family protein kinase	0.0092	0.2251	0.898
Trichomonas vaginalis	CAMK family protein kinase	0.0092	0.2251	0.898
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0098	0.2479	0.4099
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0098	0.2479	0.2479
Brugia malayi	mbt repeat family protein	0.0047	0.0464	0.1169
Onchocerca volvulus	Polycomb protein Sfmbt homolog	0.0047	0.0464	0.1847
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0188	0.6048	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0103	0.2676	0.6747
Echinococcus granulosus	pyruvate kinase	0.0098	0.2506	0.4144
Echinococcus multilocularis	tar DNA binding protein	0.0135	0.3966	0.6557
Brugia malayi	TAR-binding protein	0.0135	0.3966	1
Schistosoma mansoni	sex comb on midleg homolog	0.0047	0.0464	0.0464
Toxoplasma gondii	aldehyde dehydrogenase	0.0059	0.0968	0.3861
Schistosoma mansoni	pyruvate kinase	0.005	0.0612	0.0612
Onchocerca volvulus		0.0047	0.0464	0.1847
Trichomonas vaginalis	pyruvate kinase, putative	0.0098	0.2506	1
Echinococcus granulosus	tar DNA binding protein	0.0135	0.3966	0.6557
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0098	0.2479	0.4099
Loa Loa (eye worm)	pyruvate kinase-PB	0.0069	0.1329	0.3349
Loa Loa (eye worm)	hypothetical protein	0.0098	0.2506	0.6318
Schistosoma mansoni	tar DNA-binding protein	0.0135	0.3966	0.3966
Echinococcus granulosus	pyruvate kinase	0.005	0.0612	0.1013
Onchocerca volvulus	Pyruvate kinase homolog	0.0098	0.2506	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0001	0.0001
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.0968	0.0968
Brugia malayi	Pyruvate kinase, M2 isozyme	0.0098	0.2506	0.6319
Plasmodium vivax	pyruvate kinase, putative	0.0098	0.2506	1
Loa Loa (eye worm)	pyruvate kinase	0.0098	0.2506	0.6318
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.0001	0.0002
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0103	0.2676	0.6747
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0047	0.0464	0.0464
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0224	0.7467	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.0968	0.0968
Schistosoma mansoni	pyruvate kinase	0.0098	0.2506	0.2506
Schistosoma mansoni	hypothetical protein	0.0169	0.5292	0.5292
Trichomonas vaginalis	CAMK family protein kinase	0.0092	0.2251	0.898
Trypanosoma cruzi	polo-like protein kinase, putative	0.0092	0.2251	0.898
Trichomonas vaginalis	CAMK family protein kinase	0.0045	0.0415	0.1652
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0098	0.2479	0.2479
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0098	0.2506	1
Echinococcus granulosus	histone acetyltransferase MYST2	0.0053	0.0719	0.119
Brugia malayi	RNA binding protein	0.0135	0.3966	1
Echinococcus multilocularis	pyruvate kinase	0.0098	0.2506	0.4144
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0098	0.2479	0.625
Echinococcus granulosus	geminin	0.0169	0.5292	0.875
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0092	0.2251	0.5674
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0098	0.2479	0.4099
Schistosoma mansoni	hypothetical protein	0.0169	0.5292	0.5292
Brugia malayi	Pyruvate kinase, muscle isozyme	0.0098	0.2506	0.6319
Mycobacterium leprae	Probable pyruvate kinase PykA	0.0098	0.2506	1
Trypanosoma brucei	pyruvate kinase 1, putative	0.0098	0.2506	1
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0047	0.0464	0.0767
Entamoeba histolytica	pyruvate kinase, putative	0.0069	0.1329	0.5905
Plasmodium vivax	pyruvate kinase 2, putative	0.005	0.0612	0.2441
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0098	0.2479	0.4099
Schistosoma mansoni	pyruvate kinase	0.0098	0.2506	0.2506
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0092	0.2251	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.0968	0.3861
Giardia lamblia	Kinase, PLK	0.0092	0.2251	0.8651
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.0001	0.0003
Trypanosoma brucei	pyruvate kinase 1	0.0098	0.2506	1
Echinococcus multilocularis	polycomb protein SCMH1	0.0047	0.0464	0.0767
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0092	0.2251	0.3721
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0719	0.1812
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0053	0.0719	0.0719
Toxoplasma gondii	pyruvate kinase PyK1	0.0098	0.2506	1
Loa Loa (eye worm)	TAR-binding protein	0.0135	0.3966	1
Schistosoma mansoni	tar DNA-binding protein	0.0135	0.3966	0.3966
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.0001	0.0002
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0053	0.0719	0.119
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0103	0.2676	0.6746
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0053	0.0719	0.119
Onchocerca volvulus	Pyruvate kinase homolog	0.0098	0.2506	1
Plasmodium falciparum	pyruvate kinase	0.0098	0.2506	1
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0059	0.0968	0.1295
Brugia malayi	mbt repeat family protein	0.0047	0.0464	0.1169
Leishmania major	pyruvate kinase	0.0098	0.2506	1
Mycobacterium ulcerans	pyruvate kinase	0.0098	0.2506	1
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0059	0.0968	0.1601
Trichomonas vaginalis	CAMK family protein kinase	0.0092	0.2251	0.898
Chlamydia trachomatis	pyruvate kinase	0.0098	0.2506	0.5
Loa Loa (eye worm)	mbt repeat family protein	0.0047	0.0464	0.1167
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0135	0.3966	1
Trichomonas vaginalis	CAMK family protein kinase	0.0092	0.2251	0.898
Trichomonas vaginalis	CAMK family protein kinase	0.0045	0.0415	0.1652
Loa Loa (eye worm)	pyruvate kinase	0.0098	0.2506	0.6318
Echinococcus granulosus	pyruvate kinase	0.0098	0.2506	0.4144
Echinococcus multilocularis	pyruvate kinase	0.0098	0.2506	0.4144
Echinococcus multilocularis	pyruvate kinase	0.005	0.0612	0.1013
Echinococcus granulosus	SAM and MBT domain containing protein	0.0047	0.0464	0.0767
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0098	0.2506	1
Trypanosoma cruzi	polo-like protein kinase, putative	0.0092	0.2251	0.898
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0092	0.2251	0.898
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0059	0.0968	0.1601
Schistosoma mansoni	sex comb on midleg homolog	0.0047	0.0464	0.0464
Schistosoma mansoni	kinase	0.0047	0.0463	0.0463
Leishmania major	pyruvate kinase	0.0098	0.2506	1
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0092	0.2251	0.898
Loa Loa (eye worm)	MBCTL1	0.0053	0.0719	0.1812
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0098	0.2479	0.6251
Echinococcus granulosus	pyruvate kinase	0.005	0.0612	0.1013
Trichomonas vaginalis	CAMK family protein kinase	0.0092	0.2251	0.898
Trichomonas vaginalis	CAMK family protein kinase	0.0092	0.2251	0.898
Schistosoma mansoni	tar DNA-binding protein	0.0135	0.3966	0.3966
Giardia lamblia	Pyruvate kinase	0.0098	0.2506	1
Echinococcus granulosus	polycomb protein SCMH1	0.0047	0.0464	0.0767
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0053	0.0719	0.119
Echinococcus multilocularis	pyruvate kinase	0.005	0.0612	0.1013
Loa Loa (eye worm)	pyruvate kinase	0.0098	0.2506	0.6318
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0092	0.2251	0.3721
Trichomonas vaginalis	pyruvate kinase, putative	0.0098	0.2506	1
Schistosoma mansoni	tar DNA-binding protein	0.0135	0.3966	0.3966
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0188	0.6048	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.0968	0.3861
Echinococcus granulosus	pyruvate kinase	0.005	0.0612	0.1013
Echinococcus multilocularis	pyruvate kinase	0.005	0.0612	0.1013
Toxoplasma gondii	pyruvate kinase PyKII	0.005	0.0612	0.2441
Loa Loa (eye worm)	hypothetical protein	0.0069	0.1329	0.3349
Brugia malayi	beta-lactamase family protein	0.0035	0.0001	0.0003
Onchocerca volvulus	Pyruvate kinase homolog	0.0098	0.2506	1
Loa Loa (eye worm)	hypothetical protein	0.007	0.1391	0.3506
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0059	0.0968	0.3861
Mycobacterium tuberculosis	Probable pyruvate kinase PykA	0.0098	0.2506	0.3355
Echinococcus multilocularis	geminin	0.0169	0.5292	0.875
Trypanosoma brucei	polo-like protein kinase	0.0092	0.2251	0.898
Brugia malayi	latrophilin 2 splice variant baaae	0.007	0.1391	0.3508
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0098	0.2479	0.2479
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0464	0.1167
Schistosoma mansoni	serine/threonine protein kinase	0.0092	0.2251	0.2251
Brugia malayi	beta-lactamase family protein	0.0035	0.0001	0.0003

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 2200 nM	Inhibition of human CYP17 expressed in Escherichia coli coexpressed with cytochrome P450 reductase	ChEMBL.	18674917

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: CHEMBL500425

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 1005659