TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 348.831 | Formula: C16H21ClN6O
H donors: 2 H acceptors: 4 LogP: 1.31 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: NCC(=O)N1CCC(C1)c1ccnc(n1)Nc1ccc(cn1)C.Cl
InChi: 1S/C16H20N6O.ClH/c1-11-2-3-14(19-9-11)21-16-18-6-4-13(20-16)12-5-7-22(10-12)15(23)8-17;/h2-4,6,9,12H,5,7-8,10,17H2,1H3,(H,18,19,20,21);1H
InChiKey: IMXJMOHJXCSTRQ-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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
Trypanosoma cruzi	glyoxalase II	0.0235	0.0127	0.0859
Trypanosoma cruzi	cysteine peptidase, putative	0.006	0.0004	0.0025
Trypanosoma cruzi	glyoxalase II	0.0235	0.0127	0.0859
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.2156	0.1483	0.1458
Echinococcus multilocularis	jun protein	0.0243	0.0133	0.0714
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.2156	0.1483	0.1373
Onchocerca volvulus	Putative hydrolase PNKD	0.0235	0.0127	0.0678
Mycobacterium tuberculosis	Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase	0.052	0.0328	0.0203
Chlamydia trachomatis	transglycolase/transpeptidase	0.0933	0.062	1
Treponema pallidum	serine-type D-Ala-D-Ala carboxypeptidase (dacC)	0.0408	0.0249	0.1011
Brugia malayi	Chain A, Human Glyoxalase Ii With Cacodylate And Acetate Ions Present In The Active Site.	0.0235	0.0127	0.0678
Schistosoma mansoni	zinc phosphodiesterase	0.0235	0.0127	0.0678
Trypanosoma brucei	hydroxyacylglutathione hydrolase, putative	0.0235	0.0127	0.0259
Mycobacterium ulcerans	hydrolase	0.0235	0.0127	0.0099
Brugia malayi	hypothetical protein	0.0235	0.0127	0.0678
Trichomonas vaginalis	esterase, putative	0.2156	0.1483	1
Leishmania major	hypothetical protein, conserved	0.0235	0.0127	0.0836
Trypanosoma cruzi	hydroxyacylglutathione hydrolase, putative	0.0235	0.0127	0.0859
Mycobacterium ulcerans	lipoprotein LpqF	0.6829	0.478	0.4765
Echinococcus granulosus	metallo beta lactamase domain containing protein	0.0235	0.0127	0.0678
Trypanosoma cruzi	glyoxalase II	0.0235	0.0127	0.0859
Schistosoma mansoni	hydroxyacylglutathione hydrolase (Glyoxalase II) (Glx II)	0.0235	0.0127	0.0678
Mycobacterium ulcerans	penicillin-binding protein PbpA	0.0933	0.062	0.0592
Mycobacterium ulcerans	bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2	0.1424	0.0966	0.094
Treponema pallidum	penicillin-binding protein (pbp-3)	0.0933	0.062	0.4083
Trichomonas vaginalis	conserved hypothetical protein	0.1943	0.1333	0.8894
Mycobacterium tuberculosis	Probable penicillin-binding protein PbpA	0.0933	0.062	0.0499
Chlamydia trachomatis	transglycolase/transpeptidase	0.0933	0.062	1
Plasmodium vivax	hypothetical protein, conserved	0.2156	0.1483	1
Onchocerca volvulus		0.2156	0.1483	1
Schistosoma mansoni	hypothetical protein	0.0104	0.0035	0.0041
Loa Loa (eye worm)	hypothetical protein	0.2156	0.1483	1
Loa Loa (eye worm)	hypothetical protein	0.2156	0.1483	1
Entamoeba histolytica	hypothetical protein, conserved	0.0235	0.0127	1
Treponema pallidum	penicillin-binding protein (pbp-2)	0.1943	0.1333	1
Schistosoma mansoni	zinc phosphodiesterase	0.0235	0.0127	0.0678
Mycobacterium ulcerans	class a beta-lactamase, BlaC	1.4226	1	1
Trypanosoma brucei	hypothetical protein, conserved	0.2156	0.1483	0.3096
Mycobacterium ulcerans	penicillin-binding lipoprotein	0.0933	0.062	0.0592
Giardia lamblia	Metallo-beta-lactamase superfamily protein	0.0235	0.0127	0.5
Loa Loa (eye worm)	hypothetical protein	0.2156	0.1483	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.2156	0.1483	1
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.2156	0.1483	0.1373
Loa Loa (eye worm)	hypothetical protein	0.0235	0.0127	0.0678
Echinococcus multilocularis	metallo beta lactamase domain containing protein	0.0235	0.0127	0.0678
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.2156	0.1483	1
Mycobacterium tuberculosis	Probable esterase LipL	0.2156	0.1483	0.1373
Wolbachia endosymbiont of Brugia malayi	D-alanyl-D-alanine carboxypeptidase	0.0408	0.0249	0.2477
Leishmania major	cleavage and polyadenylation specificity factor, putative	0.0235	0.0127	0.0836
Trypanosoma cruzi	metallo-beta-lactamase-like protein, putative	0.0235	0.0127	0.0859
Loa Loa (eye worm)	hypothetical protein	0.2156	0.1483	1
Brugia malayi	beta-lactamase family protein	0.2156	0.1483	1
Schistosoma mansoni	hypothetical protein	0.0197	0.0101	0.0494
Trichomonas vaginalis	penicillin-binding protein, putative	0.2156	0.1483	1
Mycobacterium tuberculosis	Probable lipase LipD	0.2156	0.1483	0.1373
Chlamydia trachomatis	ribonuclease Z	0.0235	0.0127	0.0596
Echinococcus granulosus	ETHE1 protein	0.0235	0.0127	0.0678
Echinococcus granulosus	beta LACTamase domain containing family member	0.2156	0.1483	1
Mycobacterium ulcerans	hypothetical protein	0.0235	0.0127	0.0099
Brugia malayi	ethe1-prov protein	0.0235	0.0127	0.0678
Schistosoma mansoni	transcription factor LCR-F1	0.0104	0.0035	0.0041
Schistosoma mansoni	hypothetical protein	0.0235	0.0127	0.0678
Brugia malayi	beta-lactamase family protein	0.2156	0.1483	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	1.3773	0.968	0.9676
Treponema pallidum	penicillin-binding protein (pbp-1)	0.0933	0.062	0.4083
Brugia malayi	hypothetical protein	0.0191	0.0096	0.0461
Mycobacterium leprae	PROBABLE CONSERVED LIPOPROTEIN LPQF	0.6829	0.478	1
Trypanosoma cruzi	metallo-beta-lactamase-like protein, putative	0.0235	0.0127	0.0859
Echinococcus granulosus	zinc phosphodiesterase	0.0235	0.0127	0.0678
Brugia malayi	metallo-beta-lactamase superfamily protein	0.0235	0.0127	0.0678
Leishmania major	metallo-beta-lactamase family-like protein	0.0235	0.0127	0.0836
Brugia malayi	beta-lactamase	0.2156	0.1483	1
Mycobacterium ulcerans	glyoxalase II, GloB	0.0235	0.0127	0.0099
Mycobacterium ulcerans	esterase/lipase LipP	0.2156	0.1483	0.1458
Schistosoma mansoni	jun-related protein	0.0197	0.0101	0.0494
Onchocerca volvulus		0.2156	0.1483	1
Loa Loa (eye worm)	hypothetical protein	0.2156	0.1483	1
Trypanosoma brucei	beta lactamase	0.6829	0.478	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription factor	0.0243	0.0133	0.0714
Mycobacterium ulcerans	hypothetical protein	0.0235	0.0127	0.0099
Mycobacterium ulcerans	penicillin-binding membrane protein PbpB	0.0933	0.062	0.0592
Echinococcus granulosus	hydroxyacylglutathione hydrolase	0.0235	0.0127	0.0678
Mycobacterium leprae	PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN	0.1424	0.0966	0.1802
Brugia malayi	hypothetical protein	0.0104	0.0035	0.0041
Mycobacterium ulcerans	hypothetical protein	0.2156	0.1483	0.1458
Echinococcus granulosus	jun protein	0.0243	0.0133	0.0714
Mycobacterium tuberculosis	Probable conserved lipoprotein LpqF	0.6829	0.478	0.4713
Leishmania major	hypothetical protein, conserved	0.2156	0.1483	1
Toxoplasma gondii	ABC1 family protein	0.2156	0.1483	1
Echinococcus multilocularis	hydroxyacylglutathione hydrolase	0.0235	0.0127	0.0678
Mycobacterium tuberculosis	Conserved protein	0.2156	0.1483	0.1373
Mycobacterium ulcerans	beta lactamase-like protein	0.0235	0.0127	0.0099
Entamoeba histolytica	type A flavoprotein, putative	0.0235	0.0127	1
Mycobacterium ulcerans	multidrugs-transport integral membrane protein Mmr-like	0.0804	0.0528	0.0501
Entamoeba histolytica	metallo-beta-lactamase superfamily protein	0.0235	0.0127	1
Mycobacterium leprae	PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE	0.1943	0.1333	0.2591
Trichomonas vaginalis	D-aminoacylase, putative	0.2156	0.1483	1
Loa Loa (eye worm)	hypothetical protein	0.0235	0.0127	0.0678
Trichomonas vaginalis	D-aminoacylase, putative	0.2156	0.1483	1
Onchocerca volvulus	Hydroxyacylglutathione hydrolase, mitochondrial homolog	0.0235	0.0127	0.0678
Mycobacterium leprae	Probable lipase LipE	0.2156	0.1483	0.2913
Plasmodium falciparum	cytosolic glyoxalase II	0.0235	0.0127	0.5
Loa Loa (eye worm)	hypothetical protein	0.0235	0.0127	0.0678
Trypanosoma cruzi	cruzipain precursor, putative	0.006	0.0004	0.0025
Mycobacterium tuberculosis	Probable penicillin-binding protein DacB1 (D-alanyl-D-alanine carboxypeptidase) (DD-peptidase) (DD-carboxypeptidase) (PBP) (DD-t	0.0408	0.0249	0.0123
Loa Loa (eye worm)	hypothetical protein	0.0236	0.0128	0.0682
Onchocerca volvulus		0.0235	0.0127	0.0678
Trichomonas vaginalis	penicillin-binding protein, putative	0.2156	0.1483	1
Mycobacterium tuberculosis	Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen	0.1424	0.0966	0.0849
Echinococcus multilocularis	zinc phosphodiesterase	0.0235	0.0127	0.0678
Brugia malayi	bZIP transcription factor family protein	0.0243	0.0133	0.0714
Trypanosoma cruzi	metallo-beta-lactamase superfamily, putative	0.0235	0.0127	0.0859
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.2156	0.1483	1
Trypanosoma cruzi	cysteine peptidase, putative	0.006	0.0004	0.0025
Onchocerca volvulus		0.0191	0.0096	0.0461
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.2156	0.1483	0.1373
Onchocerca volvulus		0.0235	0.0127	0.0678
Trypanosoma brucei	metallo-beta-lactamase-like protein, putative	0.0235	0.0127	0.0259
Loa Loa (eye worm)	hypothetical protein	0.2156	0.1483	1
Trypanosoma brucei	cleavage and polyadenylation specificity factor subunit, putative	0.0235	0.0127	0.0259
Mycobacterium ulcerans	hydrolase	0.0235	0.0127	0.0099
Giardia lamblia	Hydroxyacylglutathione hydrolase	0.0235	0.0127	0.5
Brugia malayi	metallo-beta-lactamase superfamily protein	0.0235	0.0127	0.0678
Entamoeba histolytica	metallo-beta-lactamase family protein	0.0235	0.0127	1
Schistosoma mansoni	hypothetical protein	0.0235	0.0127	0.0678
Giardia lamblia	Hydroxyacylglutathione hydrolase	0.0235	0.0127	0.5
Onchocerca volvulus		0.2156	0.1483	1
Mycobacterium ulcerans	Zn-dependent glyoxylase	0.0235	0.0127	0.0099
Mycobacterium tuberculosis	Conserved protein	0.2156	0.1483	0.1373
Echinococcus granulosus	Basic leucine zipper bZIP transcription factor	0.0243	0.0133	0.0714
Leishmania major	metallo-beta-lactamase family protein-like protein	0.0235	0.0127	0.0836
Mycobacterium ulcerans	penicillin-binding protein DacC	0.0408	0.0249	0.0221
Mycobacterium ulcerans	multidrug-transport integral membrane protein Mmr	0.0202	0.0104	0.0076
Mycobacterium leprae	conserved hypothetical protein	0.2156	0.1483	0.2913
Mycobacterium leprae	POSSIBLE PENICILLIN-BINDING LIPOPROTEIN	0.0933	0.062	0.1058
Mycobacterium tuberculosis	Probable lipase LipE	0.2156	0.1483	0.1373
Echinococcus granulosus	metallo beta lactamase domain containing protein	0.0235	0.0127	0.0678
Mycobacterium tuberculosis	Probable penicillin-binding protein DacB2 (D-alanyl-D-alanine carboxypeptidase) (DD-peptidase) (DD-carboxypeptidase) (PBP) (DD-t	0.0408	0.0249	0.0123
Mycobacterium ulcerans	hydrolase	0.0235	0.0127	0.0099
Echinococcus multilocularis	ETHE1 protein	0.0235	0.0127	0.0678
Entamoeba histolytica	metallo-beta-lactamase family protein	0.0235	0.0127	1
Entamoeba histolytica	metallo-beta-lactamase superfamily protein	0.0235	0.0127	1
Mycobacterium ulcerans	lipase LipD	0.2156	0.1483	0.1458
Loa Loa (eye worm)	hypothetical protein	0.0235	0.0127	0.0678
Mycobacterium ulcerans	hypothetical protein	0.0235	0.0127	0.0099
Mycobacterium ulcerans	beta-lactamase	0.2156	0.1483	0.1458
Trypanosoma cruzi	hypothetical protein, conserved	0.2156	0.1483	1
Entamoeba histolytica	alkyl sulfatase, putative	0.0235	0.0127	1
Entamoeba histolytica	alkyl sulfatase, putative	0.0235	0.0127	1
Trypanosoma cruzi	hypothetical protein, conserved	0.2156	0.1483	1
Mycobacterium ulcerans	D-alanyl-D-alanine carboxypeptidase	0.0408	0.0249	0.0221
Trypanosoma cruzi	hydroxyacylglutathione hydrolase, putative	0.0235	0.0127	0.0859
Loa Loa (eye worm)	hydroxyacylglutathione hydrolase	0.0235	0.0127	0.0678
Wolbachia endosymbiont of Brugia malayi	cell division protein FtsI	0.0933	0.062	1
Mycobacterium tuberculosis	Probable hydrolase	0.2156	0.1483	0.1373
Echinococcus multilocularis	beta LACTamase domain containing family member	0.2156	0.1483	1
Mycobacterium ulcerans	bifunctional penicillin-binding protein 1A/1B PonA1	0.1943	0.1333	0.1308
Entamoeba histolytica	metallo-beta-lactamase family protein	0.0235	0.0127	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0104	0.0035	0.0041
Mycobacterium tuberculosis	Possible penicillin-binding lipoprotein	0.0933	0.062	0.0499
Loa Loa (eye worm)	hydroxyacylglutathione hydrolase cytoplasmic	0.0235	0.0127	0.0678
Loa Loa (eye worm)	beta-lactamase	0.2156	0.1483	1
Leishmania major	hydroxyacylglutathione hydrolase, putative,glyoxalase II, putative	0.0235	0.0127	0.0836
Trichomonas vaginalis	D-aminoacylase, putative	0.2156	0.1483	1
Loa Loa (eye worm)	metallo-beta-lactamase superfamily protein	0.0235	0.0127	0.0678
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0104	0.0035	0.0041
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.2156	0.1483	1
Echinococcus multilocularis	metallo beta lactamase domain containing protein	0.0235	0.0127	0.0678
Entamoeba histolytica	type A flavoprotein, putative	0.0235	0.0127	1
Trypanosoma cruzi	cysteine peptidase, putative	0.006	0.0004	0.0025
Mycobacterium tuberculosis	Conserved protein	0.2156	0.1483	0.1373
Mycobacterium leprae	Probable penicillin-binding protein PbpA	0.0933	0.062	0.1058
Trypanosoma cruzi	metallo-beta-lactamase superfamily, putative	0.0235	0.0127	0.0859
Trypanosoma brucei	glyoxalase II	0.0235	0.0127	0.0259
Mycobacterium leprae	Probable D-alanyl-D-alanine carboxypeptidase DacB1 (PENICILLIN-BINDING PROTEIN) (DD-PEPTIDASE) (DD-CARBOXYPEPTIDASE) (PBP) (DD-T	0.0408	0.0249	0.0262
Mycobacterium ulcerans	hypothetical protein	0.0235	0.0127	0.0099
Schistosoma mansoni	hypothetical protein	0.0235	0.0127	0.0678

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: CHEMBL3497877

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 2078366