TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 465.566 | Formula: C25H32FN7O
H donors: 2 H acceptors: 4 LogP: 3.79 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1cccc(c1)c1nnnn1C)NCC1CCCN(C1)CCCCc1ccc(cc1)F
InChi: 1S/C25H32FN7O/c1-32-24(29-30-31-32)21-8-4-9-23(16-21)28-25(34)27-17-20-7-5-15-33(18-20)14-3-2-6-19-10-12-22(26)13-11-19/h4,8-13,16,20H,2-3,5-7,14-15,17-18H2,1H3,(H2,27,28,34)
InChiKey: NXUCMGITWLTTNJ-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
Echinococcus granulosus	beta LACTamase domain containing family member	0.0038	0.0031	0.0031
Mycobacterium ulcerans	esterase/lipase LipP	0.0038	0.0031	0.0022
Onchocerca volvulus		0.0038	0.0031	0.0422
Loa Loa (eye worm)	hypothetical protein	0.2447	0.804	0.804
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0038	0.0031	0.0031
Loa Loa (eye worm)	hypothetical protein	0.0031	0.001	0.001
Echinococcus granulosus	dynactin 5 p25	0.0074	0.0151	0.0151
Echinococcus granulosus	carbonic anhydrase	0.1207	0.3919	0.3919
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0031	0.0031
Entamoeba histolytica	bacterial transferase hexapeptide family protein	0.0042	0.0047	0.0032
Echinococcus multilocularis	carbonic anhydrase	0.1207	0.3919	0.3919
Trichomonas vaginalis	conserved hypothetical protein	0.0071	0.0142	0.0215
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0031	0.001	0.001
Trichomonas vaginalis	conserved hypothetical protein	0.1588	0.5184	1
Plasmodium vivax	hypothetical protein, conserved	0.0038	0.0031	1
Toxoplasma gondii	hypothetical protein	0.1207	0.3919	1
Loa Loa (eye worm)	beta-lactamase	0.0038	0.0031	0.0031
Mycobacterium tuberculosis	Beta-carbonic anhydrase CanB	0.0949	0.3061	0.9284
Leishmania major	hypothetical protein, conserved	0.0042	0.0047	0.0016
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0031	0.0031
Echinococcus granulosus	geminin	0.0177	0.0493	0.0493
Trypanosoma brucei	hypothetical protein, conserved	0.0042	0.0047	0.0027
Toxoplasma gondii	ABC1 family protein	0.0038	0.0031	0.0053
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.001	0.001
Schistosoma mansoni	carbonic anhydrase-related	0.1207	0.3919	0.3919
Echinococcus granulosus	histone lysine methyltransferase setb	0.0031	0.001	0.001
Brugia malayi	beta-lactamase	0.0038	0.0031	0.0031
Schistosoma mansoni	hypothetical protein	0.0177	0.0493	0.0493
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0031	0.001	0.001
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.3037	1	1
Echinococcus multilocularis	carbonic anhydrase	0.1207	0.3919	0.3919
Mycobacterium ulcerans	beta-lactamase	0.0038	0.0031	0.0022
Echinococcus multilocularis	carbonic anhydrase	0.1207	0.3919	0.3919
Mycobacterium ulcerans	transferase	0.0071	0.0142	0.0237
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0218	0.0631	0.0631
Onchocerca volvulus		0.0038	0.0031	0.0422
Brugia malayi	beta-lactamase family protein	0.0038	0.0031	0.0031
Echinococcus granulosus	carbonic anhydrase	0.1207	0.3919	0.3919
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.1207	0.3919	0.3919
Mycobacterium tuberculosis	Beta-carbonic anhydrase	0.102	0.3295	1
Echinococcus granulosus	carbonic anhydrase	0.1207	0.3919	0.3919
Plasmodium vivax	sulfate transporter, putative	0.0034	0.0019	0.4494
Wolbachia endosymbiont of Brugia malayi	2,3,4,5-tetrahydropyridine-2,6-carboxylate N-succinyltransferase	0.0074	0.0151	1
Schistosoma mansoni	carbonic anhydrase	0.1207	0.3919	0.3919
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.3037	1	1
Onchocerca volvulus		0.0071	0.0142	0.1938
Mycobacterium leprae	Probable transmembrane transport protein	0.0247	0.0728	0.1417
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0031	0.0031
Trichomonas vaginalis	set domain proteins, putative	0.0248	0.0731	0.1359
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.001	0.001
Leishmania major	carbonic anhydrase family protein, putative	0.1518	0.495	0.4935
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0031	0.001	0.001
Mycobacterium leprae	PROBABLE TRANSFERASE	0.0071	0.0142	0.0225
Mycobacterium ulcerans	carbonic anhydrase	0.1588	0.5184	1
Mycobacterium tuberculosis	Probable serine acetyltransferase CysE (sat)	0.0074	0.0151	0.0368
Entamoeba histolytica	ankyrin, putative	0.0074	0.0151	0.0244
Echinococcus multilocularis	geminin	0.0177	0.0493	0.0493
Loa Loa (eye worm)	hypothetical protein	0.1207	0.3919	0.3919
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0038	0.0031	0.0031
Chlamydia trachomatis	sulfate transporter	0.0034	0.0019	0.5
Brugia malayi	hypothetical protein	0.0038	0.0031	0.0031
Loa Loa (eye worm)	carbonic anhydrase 3	0.3037	1	1
Plasmodium falciparum	carbonic anhydrase	0.1207	0.3919	1
Mycobacterium ulcerans	lipase LipD	0.0038	0.0031	0.0022
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0031	0.0031
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0.0047	0.0027
Onchocerca volvulus		0.0214	0.0618	0.8445
Onchocerca volvulus		0.0031	0.001	0.0137
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.003	0.0006	0.0006
Mycobacterium tuberculosis	Probable conserved transmembrane protein	0.0247	0.0728	0.2135
Schistosoma mansoni	carbonic anhydrase	0.1518	0.495	0.495
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.024	0.0703	0.206
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0038	0.0031	0.0031
Loa Loa (eye worm)	hypothetical protein	0.1207	0.3919	0.3919
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0038	0.0031	0.0031
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.3037	1	1
Brugia malayi	beta-lactamase family protein	0.0038	0.0031	0.0031
Brugia malayi	Pre-SET motif family protein	0.0218	0.0631	0.0631
Schistosoma mansoni	hypothetical protein	0.1207	0.3919	0.3919
Echinococcus granulosus	carbonic anhydrase II	0.3037	1	1
Schistosoma mansoni	transcription factor LCR-F1	0.0038	0.0031	0.0031
Entamoeba histolytica	carbonic anhydrase, putative	0.1518	0.495	1
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0038	0.0031	0.0022
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.0031	0.0011
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0.0047	0.0027
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0038	0.0031	0.0031
Mycobacterium leprae	CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)	0.1518	0.495	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.1207	0.3919	0.3919
Mycobacterium ulcerans	hypothetical protein	0.0038	0.0031	0.0022
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0246	0.0722	0.0722
Trichomonas vaginalis	maltose O-acetyltransferase, putative	0.0071	0.0142	0.0215
Schistosoma mansoni	hypothetical protein	0.0177	0.0493	0.0493
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.1207	0.3919	0.3919
Onchocerca volvulus		0.0038	0.0031	0.0422
Echinococcus multilocularis	carbonic anhydrase II	0.3037	1	1
Schistosoma mansoni	carbonic anhydrase-related	0.1207	0.3919	0.3919
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.1207	0.3919	0.3919
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.0031	0.0011
Mycobacterium tuberculosis	Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase)	0.0816	0.2617	0.7922
Mycobacterium tuberculosis	Possible siderophore-binding protein	0.0042	0.0047	0.0048
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0031	0.0031
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.1207	0.3919	0.3919
Onchocerca volvulus		0.0248	0.0731	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0038	0.0031	0.0031
Leishmania major	carbonic anhydrase-like protein	0.3037	1	1
Trypanosoma brucei	hypothetical protein, conserved	0.0038	0.0031	0.0011
Schistosoma mansoni	hypothetical protein	0.0038	0.0031	0.0031
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.1207	0.3919	0.3919
Wolbachia endosymbiont of Brugia malayi	N-acetylglucosamine-1-phosphate uridyltransferase	0.0074	0.0151	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.001	0.001
Toxoplasma gondii	inorganic anion transporter, sulfate permease (SulP) family protein	0.0034	0.0019	0.0024
Brugia malayi	follicle stimulating hormone receptor	0.0246	0.0722	0.0722
Trichomonas vaginalis	conserved hypothetical protein	0.1588	0.5184	1
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.3037	1	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0038	0.0031	0.0031
Mycobacterium ulcerans	carbonic anhydrase	0.1518	0.495	0.9547
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0031	0.0031
Schistosoma mansoni	carbonic anhydrase-related	0.1207	0.3919	0.3919
Onchocerca volvulus	Putative sulfate transporter	0.0214	0.0618	0.8445
Trypanosoma brucei	carbonic anhydrase-like protein	0.3037	1	1
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.3037	1	1
Entamoeba histolytica	acetyltransferase, putative	0.0074	0.0151	0.0244
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.3037	1	1
Mycobacterium ulcerans	hypothetical protein	0.0042	0.0047	0.0053
Brugia malayi	Pre-SET motif family protein	0.0031	0.001	0.001

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 29 nM	Evaluated for inhibition of human C-C chemokine receptor type 3 expressed in CHO cells	ChEMBL.	15664858

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: 403259

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 318014