TDR Targets

Basic information

Technical information

TDR Targets ID: 204214
Name: 4,6-diamino-7-prop-2-enylpyrrolo[2,3-d]pyrimi dine-5-carbonitrile
MW: 214.227 | Formula: C10H10N6
H donors: 2 H acceptors: 3 LogP: 0.93 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: Nc1c(C#N)c2c(n1CC=C)ncnc2N
InChi: 1S/C10H10N6/c1-2-3-16-9(13)6(4-11)7-8(12)14-5-15-10(7)16/h2,5H,1,3,13H2,(H2,12,14,15)
InChiKey: OLIFICIACGQWMX-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

7-allyl-4,6-diamino-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
7-allyl-4,6-diamino-5-pyrrolo[2,3-d]pyrimidinecarbonitrile
4,6-bis(azanyl)-7-prop-2-enyl-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
4,6-diamino-7-prop-2-enylpyrrolo[5,4-d]pyrimidine-5-carbonitrile
7-allyl-4,6-diamino-pyrrolo[5,4-d]pyrimidine-5-carbonitrile
7-allyl-4,6-diamino-5-pyrrolo[5,4-d]pyrimidinecarbonitrile
4,6-diamino-7-prop-2-enyl-pyrrolo[5,4-d]pyrimidine-5-carbonitrile
Pyrrolo[2,3-d]pyrimidine der.
4,6-Diamino-7-(ethylenemethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
AIDS-060538
AIDS060538

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	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0141	0.2738	0.2718
Echinococcus granulosus	survival motor neuron protein 1	0.0161	0.3178	0.3159
Mycobacterium tuberculosis	Possible transcriptional regulatory protein	0.0272	0.5639	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0141	0.2738	0.2718
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0332	0.089
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0027	0.0211	0.0185
Mycobacterium tuberculosis	Possible nitrate/nitrite response transcriptional regulatory protein NarL	0.0272	0.5639	1
Loa Loa (eye worm)	thioredoxin reductase	0.0039	0.0489	0.1309
Echinococcus granulosus	thioredoxin glutathione reductase	0.0039	0.0489	0.0463
Mycobacterium ulcerans	nitrate/nitrite response regulator protein NarL	0.0272	0.5639	1
Trypanosoma brucei	hypothetical protein, conserved	0.0032	0.0332	0.6796
Leishmania major	hypothetical protein, conserved	0.0032	0.0332	0.6796
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0027	0.0222	0.0595
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0032	0.0332	0.0306
Schistosoma mansoni	hypothetical protein	0.0027	0.0222	0.0196
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0141	0.2738	0.2718
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0027	0.0211	0.0185
Schistosoma mansoni	hypothetical protein	0.0024	0.0162	0.0136
Mycobacterium tuberculosis	Probable transcriptional regulatory protein (probably LuxR/UhpA-family)	0.0272	0.5639	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.01	0.1821	0.2806
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.009	0.1601	0.239
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0186	0.3732	1
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.01	0.1821	0.2806
Mycobacterium ulcerans	two component transcriptional regulator	0.0272	0.5639	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0032	0.0332	0.089
Brugia malayi	beta-lactamase family protein	0.0032	0.0332	0.089
Trypanosoma cruzi	trypanothione reductase, putative	0.0039	0.0489	1
Onchocerca volvulus		0.0032	0.0332	0.0715
Entamoeba histolytica	hypothetical protein	0.0024	0.0162	0.5
Plasmodium falciparum	glutathione reductase	0.0039	0.0489	1
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0026	0.0189	0.0163
Entamoeba histolytica	hypothetical protein	0.0024	0.0162	0.5
Brugia malayi	hypothetical protein	0.0024	0.0162	0.0434
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0141	0.2738	0.2718
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.009	0.1601	0.239
Onchocerca volvulus		0.0212	0.43	1
Plasmodium vivax	glutathione reductase, putative	0.0039	0.0489	1
Plasmodium vivax	SET domain protein, putative	0.0027	0.0211	0.4309
Echinococcus granulosus	beta LACTamase domain containing family member	0.0032	0.0332	0.0306
Mycobacterium leprae	PROBABLE TRANSCRIPTIONAL REGULATORY PROTEIN	0.0272	0.5639	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0024	0.0162	0.0136
Onchocerca volvulus		0.0033	0.0346	0.0748
Schistosoma mansoni	hypothetical protein	0.0033	0.0346	0.0321
Loa Loa (eye worm)	beta-lactamase	0.0032	0.0332	0.089
Brugia malayi	beta-lactamase family protein	0.0032	0.0332	0.089
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0141	0.2738	0.2718
Schistosoma mansoni	hypothetical protein	0.0027	0.0222	0.0196
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0027	0.0211	0.0185
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.01	0.1821	0.2806
Schistosoma mansoni	hypothetical protein	0.0027	0.0222	0.0196
Echinococcus granulosus	GPCR family 2	0.0027	0.0222	0.0196
Brugia malayi	intermediate filament protein	0.0018	0.0026	0.0071
Brugia malayi	Intermediate filament tail domain containing protein	0.0018	0.0026	0.0071
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0019	0.0051
Brugia malayi	beta-lactamase	0.0032	0.0332	0.089
Brugia malayi	glutathione reductase	0.0039	0.0489	0.1309
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0039	0.0489	0.0295
Mycobacterium tuberculosis	Probable reductase	0.009	0.1601	0.239
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0141	0.2738	0.2718
Loa Loa (eye worm)	intermediate filament protein	0.0018	0.0026	0.0071
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0027	0.0211	0.4309
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0027	0.0211	0.0185
Brugia malayi	hypothetical protein	0.0161	0.3178	0.8514
Brugia malayi	Pre-SET motif family protein	0.0027	0.0211	0.0564
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0026	0.0071
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0222	0.0595
Schistosoma mansoni	hypothetical protein	0.0059	0.092	0.0895
Onchocerca volvulus		0.0027	0.0211	0.0431
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0027	0.0222	0.0196
Schistosoma mansoni	microtubule-associated protein tau	0.047	1	1
Schistosoma mansoni	transcription factor LCR-F1	0.0024	0.0162	0.0136
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.009	0.1601	0.239
Brugia malayi	Pre-SET motif family protein	0.0186	0.3732	1
Leishmania major	trypanothione reductase	0.0039	0.0489	1
Mycobacterium ulcerans	two component transcriptional regulatory protein DevR	0.0272	0.5639	1
Echinococcus multilocularis	survival motor neuron protein 1	0.0161	0.3178	0.3159
Echinococcus multilocularis	microtubule associated protein 2	0.047	1	1
Brugia malayi	Thioredoxin reductase	0.0039	0.0489	0.1309
Loa Loa (eye worm)	hypothetical protein	0.0059	0.092	0.2464
Plasmodium vivax	hypothetical protein, conserved	0.0032	0.0332	0.6796
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0033	0.0346	0.0928
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0086	0.1521	0.4074
Brugia malayi	Latrophilin receptor protein 2	0.0027	0.0222	0.0595
Trichomonas vaginalis	set domain proteins, putative	0.0212	0.43	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0206	0.4165	0.7222
Onchocerca volvulus		0.0032	0.0332	0.0715
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0032	0.0332	0.0306
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0141	0.2738	0.7335
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0141	0.2738	0.2718
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0039	0.0489	0.0463
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0211	0.0564
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0086	0.1521	0.4074
Echinococcus granulosus	histone lysine methyltransferase setb	0.0027	0.0211	0.0185
Trypanosoma cruzi	hypothetical protein, conserved	0.0032	0.0332	0.6796
Echinococcus multilocularis	GPCR, family 2	0.0027	0.0222	0.0196
Loa Loa (eye worm)	hypothetical protein	0.0161	0.3178	0.8514
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0018	0.0026	0.0071
Mycobacterium tuberculosis	Possible two component transcriptional regulatory protein (probably LuxR-family)	0.0272	0.5639	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0032	0.0332	0.089
Plasmodium vivax	thioredoxin reductase, putative	0.0039	0.0489	1
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.009	0.1601	0.239
Mycobacterium ulcerans	hypothetical protein	0.0272	0.5639	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0332	0.089
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0086	0.1521	0.4074
Schistosoma mansoni	survival motor neuron protein	0.0033	0.0346	0.0321
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0032	0.0332	0.0306
Onchocerca volvulus		0.0032	0.0332	0.0715
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0027	0.0222	0.0196
Plasmodium falciparum	thioredoxin reductase	0.0039	0.0489	1
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.009	0.1601	0.239
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0027	0.0222	0.0595
Toxoplasma gondii	ABC1 family protein	0.0032	0.0332	0.6796
Loa Loa (eye worm)	hypothetical protein	0.0086	0.1521	0.4074
Mycobacterium tuberculosis	Probable transcriptional regulatory protein (LuxR-family)	0.0272	0.5639	1
Mycobacterium tuberculosis	Probable transcriptional regulatory protein	0.0272	0.5639	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0141	0.2738	0.7335
Entamoeba histolytica	hypothetical protein	0.0024	0.0162	0.5
Mycobacterium ulcerans	putative regulatory protein	0.0272	0.5639	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0332	0.089
Brugia malayi	latrophilin 2 splice variant baaae	0.0059	0.092	0.2464
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0027	0.0211	0.0185
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0024	0.0162	0.0136
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0027	0.0222	0.0196
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0332	0.089
Schistosoma mansoni	hypothetical protein	0.0027	0.0222	0.0196
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0332	0.089
Trypanosoma brucei	trypanothione reductase	0.0039	0.0489	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0332	0.089
Entamoeba histolytica	hypothetical protein	0.0024	0.0162	0.5
Mycobacterium tuberculosis	Probable dehydrogenase	0.009	0.1601	0.239
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.01	0.1821	0.2806
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0027	0.0211	0.0185
Trypanosoma cruzi	hypothetical protein, conserved	0.0032	0.0332	0.6796
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0027	0.0222	0.0196
Toxoplasma gondii	thioredoxin reductase	0.0039	0.0489	1
Loa Loa (eye worm)	glutathione reductase	0.0039	0.0489	0.1309

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 1.9 uM	Antiviral activity against human cytomegalovirus (HCMV) in plaque reduction assay	ChEMBL.	8784444
IC50 (functional)	= 40 uM	Antiviral activity activity against herpes simplex virus type 1 using ELISA	ChEMBL.	8784444
IC50 (ADMET)	= 100 uM	Cytotoxicity produced in human foreskin fibroblasts (HFF) cells estimated by visual scoring of cells unaffected by virus infection.	ChEMBL.	8784444
IC50 (functional)	> 100 uM	Cytotoxocity (growth inhibition) against human epidermoid oral carcinoma KB cell line.	ChEMBL.	8784444
IC50 (ADMET)	= 100 uM	Cytotoxicity produced in human foreskin fibroblasts (HFF) cells estimated by visual scoring of cells unaffected by virus infection.	ChEMBL.	8784444
IC50 (functional)	> 100 uM	Cytotoxocity (growth inhibition) against human epidermoid oral carcinoma KB cell line.	ChEMBL.	8784444

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: CHEMBL115858
PubChem: 469885

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 204214