TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 418.448 | Formula: C22H22N6O3
H donors: 1 H acceptors: 3 LogP: 1.9 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CC(=O)Nn1c(=O)c(Cc2ccccc2)nn2c1=NN(C2(C)c1ccccc1)C(=O)C
InChi: 1S/C22H22N6O3/c1-15(29)23-26-20(31)19(14-17-10-6-4-7-11-17)24-28-21(26)25-27(16(2)30)22(28,3)18-12-8-5-9-13-18/h4-13H,14H2,1-3H3,(H,23,29)
InChiKey: AFHWKFGTVYSTOM-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
Rattus norvegicus	Cytochrome P450 1A1	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
Candida albicans	cytochrome P450 lanosterol 14-alpha -demethylase	Cytochrome P450 1A1	524 aa	488 aa	20.3 %
Candida albicans	cytochrome P450 lanosterol 14-alpha -demethylase	Cytochrome P450 1A1	524 aa	488 aa	20.3 %
Loa Loa (eye worm)	cytochrome P450 family protein	Cytochrome P450 1A1	524 aa	469 aa	26.2 %
Dictyostelium discoideum	cytochrome P450 family protein	Cytochrome P450 1A1	524 aa	425 aa	26.4 %
Candida albicans	cytochrome P450 similar to phenylacetate hydroxylase	Cytochrome P450 1A1	524 aa	517 aa	23.0 %
Onchocerca volvulus		Cytochrome P450 1A1	524 aa	494 aa	25.3 %
Dictyostelium discoideum	cytochrome P450 family protein	Cytochrome P450 1A1	524 aa	523 aa	21.8 %
Dictyostelium discoideum	cytochrome P450 family protein	Cytochrome P450 1A1	524 aa	488 aa	25.0 %
Dictyostelium discoideum	cytochrome P450 family protein	Cytochrome P450 1A1	524 aa	531 aa	21.9 %
Candida albicans	cytochrome P450 similar to phenylacetate hydroxylase	Cytochrome P450 1A1	524 aa	517 aa	23.0 %
Leishmania braziliensis	cytochrome p450-like protein	Cytochrome P450 1A1	524 aa	523 aa	19.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	CAMK family protein kinase	0.038	0.4626	1
Echinococcus multilocularis	zinc finger protein	0.0023	0.0037	0.0037
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0135	0.1481	1
Entamoeba histolytica	hypothetical protein	0.0042	0.0281	0.5
Loa Loa (eye worm)	hypothetical protein	0.0049	0.038	0.0822
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0317	0.0685
Toxoplasma gondii	thioredoxin reductase	0.0053	0.043	0.5
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0069	0.0634	0.0634
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0042	0.0281	0.0281
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0053	0.043	0.043
Brugia malayi	MH2 domain containing protein	0.0138	0.152	0.3113
Schistosoma mansoni	serine/threonine protein kinase	0.0127	0.1373	0.1373
Brugia malayi	hypothetical protein	0.0042	0.0281	0.0365
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0058	0.0487	0.0822
Schistosoma mansoni	serine/threonine protein kinase	0.0127	0.1373	0.1373
Plasmodium vivax	glutathione reductase, putative	0.0053	0.043	0.5
Brugia malayi	Bromodomain containing protein	0.0087	0.0861	0.1651
Echinococcus multilocularis	microtubule associated protein 2	0.0799	1	1
Loa Loa (eye worm)	hypothetical protein	0.0082	0.0797	0.1724
Schistosoma mansoni	zinc finger protein	0.0023	0.0037	0.0037
Trypanosoma brucei	trypanothione reductase	0.0053	0.043	0.5
Schistosoma mansoni	transcription factor LCR-F1	0.0042	0.0281	0.0281
Echinococcus multilocularis	serine:threonine protein kinase MARK2	0.0127	0.1373	0.1373
Schistosoma mansoni	hypothetical protein	0.0039	0.0253	0.0253
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0069	0.0634	0.0634
Schistosoma mansoni	hypothetical protein	0.0126	0.1361	0.1361
Echinococcus granulosus	serine:threonine protein kinase MARK2	0.0127	0.1373	0.1373
Echinococcus multilocularis	hypothetical protein	0.0126	0.1361	0.1361
Loa Loa (eye worm)	PHD-finger family protein	0.0024	0.0053	0.0115
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0042	0.0281	0.0281
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0058	0.0487	0.1053
Brugia malayi	Thioredoxin reductase	0.0053	0.043	0.0696
Schistosoma mansoni	hypothetical protein	0.0042	0.0281	0.0281
Entamoeba histolytica	hypothetical protein	0.0042	0.0281	0.5
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0122	0.1306	0.8342
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0253	0.0547
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0135	0.1481	1
Schistosoma mansoni	serine/threonine protein kinase	0.0127	0.1373	0.1373
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0026	0.0082	0.0082
Mycobacterium tuberculosis	Probable oxidoreductase	0.0135	0.1481	1
Mycobacterium tuberculosis	Probable reductase	0.0122	0.1306	0.8342
Trypanosoma cruzi	trypanothione reductase, putative	0.0053	0.043	0.5
Brugia malayi	glutathione reductase	0.0053	0.043	0.0696
Echinococcus multilocularis	maternal embryonic leucine zipper kinase	0.0254	0.3012	0.3012
Schistosoma mansoni	microtubule-associated protein tau	0.0799	1	1
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0352	0.0761
Brugia malayi	Protein kinase domain containing protein	0.038	0.4626	1
Entamoeba histolytica	hypothetical protein	0.0042	0.0281	0.5
Loa Loa (eye worm)	thioredoxin reductase	0.0053	0.043	0.093
Loa Loa (eye worm)	transcription factor SMAD2	0.0138	0.152	0.3287
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0135	0.1481	1
Echinococcus granulosus	calcium activated potassium channel	0.0127	0.1373	0.1373
Schistosoma mansoni	hypothetical protein	0.0126	0.1361	0.1361
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0122	0.1306	0.8342
Schistosoma mansoni	serine/threonine kinase	0.038	0.4626	0.4626
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0058	0.0487	0.0822
Loa Loa (eye worm)	bromodomain containing protein	0.002	0.0009	0.002
Brugia malayi	Bromodomain containing protein	0.0044	0.0316	0.0441
Mycobacterium tuberculosis	Probable dehydrogenase	0.0122	0.1306	0.8342
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0042	0.0281	0.0281
Plasmodium vivax	thioredoxin reductase, putative	0.0053	0.043	0.5
Brugia malayi	Kinase associated domain 1 family protein	0.0126	0.1361	0.2759
Echinococcus granulosus	zinc finger protein	0.0023	0.0037	0.0037
Loa Loa (eye worm)	CAMK/CAMKL/MELK protein kinase	0.038	0.4626	1
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0122	0.1306	0.8342
Schistosoma mansoni	serine/threonine protein kinase	0.0127	0.1373	0.1373
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0487	0.1053
Brugia malayi	latrophilin 2 splice variant baaae	0.0039	0.0253	0.0302
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0042	0.0281	0.0281
Schistosoma mansoni	serine/threonine protein kinase	0.0127	0.1373	0.1373
Schistosoma mansoni	bromodomain containing protein	0.0073	0.0687	0.0687
Loa Loa (eye worm)	glutathione reductase	0.0053	0.043	0.093
Echinococcus granulosus	fetal alzheimer antigen falz	0.0026	0.0082	0.0082
Loa Loa (eye worm)	MH2 domain-containing protein	0.0138	0.152	0.3287
Loa Loa (eye worm)	hypothetical protein	0.0126	0.1361	0.2942
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0026	0.0082	0.0082
Echinococcus multilocularis	serine:threonine protein kinase MARK2	0.0127	0.1373	0.1373
Plasmodium falciparum	glutathione reductase	0.0053	0.043	0.5
Echinococcus granulosus	serine:threonine protein kinase MARK2	0.0127	0.1373	0.1373
Echinococcus multilocularis	calcium activated potassium channel	0.0127	0.1373	0.1373
Echinococcus granulosus	maternal embryonic leucine zipper kinase	0.0254	0.3012	0.3012
Plasmodium falciparum	thioredoxin reductase	0.0053	0.043	0.5
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0122	0.1306	0.8342
Schistosoma mansoni	hypothetical protein	0.0024	0.0053	0.0053
Leishmania major	trypanothione reductase	0.0053	0.043	0.5
Entamoeba histolytica	hypothetical protein	0.0042	0.0281	0.5
Echinococcus granulosus	thioredoxin glutathione reductase	0.0053	0.043	0.043

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.32 10'-8M	Inhibition of CYP1A1 activity in rat liver microsomes using benzo[alpha]pyrene as substrate after 10 mins by fluorescence analysis	ChEMBL.	22414679
Inhibition (binding)	= 37.92 %	Inhibition of CYP1A1 activity in rat liver microsomes using benzo[alpha]pyrene as substrate at 100 nmol after 10 mins by fluorescence analysis	ChEMBL.	22414679

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: CHEMBL2013095

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1631355