TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 447.533 | Formula: C24H29N7O2
H donors: 1 H acceptors: 3 LogP: 1.22 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1ccccc1Cn1c(=O)n(c2c1c(cc(n2)N1CCOCC1)N1CCC[C@H](C1)N)C
InChi: 1S/C24H29N7O2/c1-28-23-22(31(24(28)32)15-18-6-3-2-5-17(18)14-25)20(30-8-4-7-19(26)16-30)13-21(27-23)29-9-11-33-12-10-29/h2-3,5-6,13,19H,4,7-12,15-16,26H2,1H3/t19-/m1/s1
InChiKey: XKROIMRMBZMQNV-LJQANCHMSA-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
Schistosoma mansoni	carbonic anhydrase-related	0.0118	0.0442	0.1055
Loa Loa (eye worm)	TAR-binding protein	0.0064	0.0231	0.1903
Brugia malayi	ImpB/MucB/SamB family protein	0.0021	0.0067	0.0549
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0043	0.0151	0.0149
Echinococcus granulosus	dna polymerase eta	0.0021	0.0067	0.0549
Echinococcus multilocularis	carbonic anhydrase II	0.0319	0.1215	1
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0319	0.1215	0.2927
Trypanosoma brucei	DNA polymerase eta, putative	0.0021	0.0067	0.0496
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0067	0.0496
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0304	0.1159	0.9538
Mycobacterium tuberculosis	Beta-carbonic anhydrase CanB	0.0551	0.2111	0.2585
Echinococcus granulosus	importin subunit beta 1	0.0028	0.0096	0.0789
Echinococcus granulosus	translational activator gcn1	0.0005	0.0007	0.0056
Brugia malayi	kap beta 3 protein	0.0005	0.0007	0.0056
Schistosoma mansoni	carbonic anhydrase	0.0118	0.0442	0.1055
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0067	0.0496
Schistosoma mansoni	ran	0.0021	0.0067	0.0146
Loa Loa (eye worm)	carbonic anhydrase 3	0.0319	0.1215	1
Leishmania major	DNA damage repair protein, putative	0.0006	0.0011	0.001
Trypanosoma brucei	DNA polymerase kappa, putative	0.0014	0.0042	0.0288
Trichomonas vaginalis	DNA polymerase eta, putative	0.0021	0.0067	0.0065
Mycobacterium ulcerans	DNA polymerase IV	0.0021	0.0067	0.0056
Trypanosoma brucei	DNA polymerase kappa, putative	0.0006	0.0011	0.0035
Echinococcus multilocularis	translational activator gcn1	0.0005	0.0007	0.0056
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0021	0.0067	0.0145
Mycobacterium ulcerans	DNA polymerase IV	0.0021	0.0067	0.0056
Entamoeba histolytica	carbonic anhydrase, putative	0.1076	0.4136	1
Trichomonas vaginalis	conserved hypothetical protein	0.2596	1	1
Mycobacterium leprae	CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)	0.1076	0.4136	1
Chlamydia trachomatis	sulfate transporter	0.0069	0.0253	0.5
Schistosoma mansoni	DNA polymerase eta	0.0021	0.0067	0.0145
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.0067	0.0496
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0319	0.1215	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0067	0.0496
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0067	0.0549
Mycobacterium tuberculosis	Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase)	0.1027	0.3948	0.4907
Trypanosoma brucei	importin beta-1 subunit, putative	0.0028	0.0096	0.0737
Brugia malayi	polk-prov protein	0.0006	0.0011	0.0091
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0096	0.0789
Toxoplasma gondii	inorganic anion transporter, sulfate permease (SulP) family protein	0.0069	0.0253	0.5656
Plasmodium falciparum	carbonic anhydrase	0.0118	0.0442	1
Leishmania major	carbonic anhydrase family protein, putative	0.1076	0.4136	1
Loa Loa (eye worm)	acetyltransferase	0.0145	0.0547	0.4502
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0043	0.0151	0.3311
Mycobacterium tuberculosis	Beta-carbonic anhydrase	0.2071	0.7976	1
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0145	0.0547	0.1309
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0043	0.0151	0.0149
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0319	0.1215	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0118	0.0442	0.3641
Echinococcus granulosus	carbonic anhydrase	0.0118	0.0442	0.3641
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0021	0.0067	0.0549
Schistosoma mansoni	hypothetical protein	0.0167	0.0632	0.1514
Trypanosoma brucei	unspecified product	0.0014	0.0042	0.0288
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0043	0.0151	0.1243
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.0067	0.0496
Trypanosoma brucei	hypothetical protein, conserved	0.0006	0.0011	0.0035
Echinococcus multilocularis	geminin	0.0167	0.0632	0.5199
Brugia malayi	RNA recognition motif domain containing protein	0.0064	0.0231	0.1903
Trypanosoma brucei	unspecified product	0.0021	0.0067	0.0496
Plasmodium falciparum	importin beta, putative	0.0028	0.0096	0.2045
Echinococcus multilocularis	tar DNA binding protein	0.0064	0.0231	0.1903
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0006	0.0011	0.0098
Echinococcus granulosus	importin 5	0.0005	0.0007	0.0056
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0118	0.0442	0.3641
Echinococcus multilocularis	importin 5	0.0005	0.0007	0.0056
Brugia malayi	GTP-binding nuclear protein RAN/TC4	0.0021	0.0067	0.0551
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0231	0.0544
Mycobacterium ulcerans	transmembrane carbonic anhydrase, SulP	0.0069	0.0253	0.0242
Trichomonas vaginalis	ran, putative	0.0021	0.0067	0.0065
Plasmodium falciparum	GTP-binding nuclear protein RAN/TC4	0.0021	0.0067	0.1379
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0145	0.0547	0.4502
Plasmodium vivax	importin-beta 2, putative	0.0028	0.0096	0.3616
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0021	0.0067	0.0065
Leishmania major	GTP-binding protein, putative	0.0021	0.0067	0.0146
Trypanosoma brucei	GTP-binding nuclear protein rtb2, putative	0.0021	0.0067	0.0497
Trypanosoma brucei	DNA damage repair protein, putative	0.0006	0.0011	0.0035
Toxoplasma gondii	GTP-binding nuclear protein ran/tc4	0.0021	0.0067	0.1379
Entamoeba histolytica	Ran family GTPase	0.0021	0.0067	0.0146
Mycobacterium ulcerans	carbonic anhydrase	0.1076	0.4136	0.4129
Brugia malayi	RNA, U transporter 1	0.0081	0.0299	0.2456
Mycobacterium ulcerans	integral membrane transporter	0.0069	0.0253	0.0242
Echinococcus multilocularis	carbonic anhydrase	0.0118	0.0442	0.3641
Echinococcus multilocularis	dna polymerase eta	0.0021	0.0067	0.0549
Trypanosoma cruzi	Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative	0.0069	0.0253	0.2011
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0118	0.0442	0.3641
Mycobacterium ulcerans	transmembrane carbonic anhydrase, SulP	0.0069	0.0253	0.0242
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0319	0.1215	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0014	0.0042	0.0288
Loa Loa (eye worm)	hypothetical protein	0.0118	0.0442	0.3641
Schistosoma mansoni	ran	0.0021	0.0067	0.0146
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0319	0.1215	0.2927
Plasmodium vivax	sulfate transporter, putative	0.0069	0.0253	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0118	0.0442	0.3641
Trypanosoma cruzi	Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative	0.0069	0.0253	0.2011
Loa Loa (eye worm)	hypothetical protein	0.0118	0.0442	0.3641
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0319	0.1215	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0067	0.0496
Trypanosoma brucei	carbonic anhydrase-like protein	0.0319	0.1215	1
Schistosoma mansoni	hypothetical protein	0.0118	0.0442	0.1055
Echinococcus granulosus	GTP binding nuclear protein Ran	0.0021	0.0067	0.0551
Trichomonas vaginalis	conserved hypothetical protein	0.2596	1	1
Leishmania major	DNA polymerase eta, putative	0.0021	0.0067	0.0145
Loa Loa (eye worm)	RNA binding protein	0.0064	0.0231	0.1903
Loa Loa (eye worm)	kap beta 3 protein	0.0005	0.0007	0.0056
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0118	0.0442	0.3641
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0231	0.0544
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0023	0.0075	0.0532
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0021	0.0067	0.0145
Entamoeba histolytica	acetyltransferase, GNAT family	0.0039	0.0137	0.0316
Trypanosoma cruzi	GTP-binding nuclear protein rtb2, putative	0.0021	0.0067	0.0464
Echinococcus granulosus	carbonic anhydrase	0.0118	0.0442	0.3641
Schistosoma mansoni	DNA polymerase IV / kappa	0.0006	0.0011	0.001
Leishmania major	DNA polymerase kappa, putative	0.0021	0.0067	0.0145
Echinococcus granulosus	carbonic anhydrase II	0.0319	0.1215	1
Schistosoma mansoni	importin beta-1	0.0028	0.0096	0.0216
Brugia malayi	Importin beta-1 subunit	0.0028	0.0096	0.0789
Schistosoma mansoni	carbonic anhydrase	0.1076	0.4136	1
Echinococcus multilocularis	carbonic anhydrase	0.0118	0.0442	0.3641
Trypanosoma brucei	Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative	0.0069	0.0253	0.2039
Toxoplasma gondii	hypothetical protein	0.0118	0.0442	1
Echinococcus multilocularis	transportin 1	0.0005	0.0007	0.0056
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0067	0.0496
Echinococcus granulosus	geminin	0.0167	0.0632	0.5199
Brugia malayi	TAR-binding protein	0.0064	0.0231	0.1903
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0067	0.0496
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0023	0.0075	0.0073
Trypanosoma brucei	chrX additional, unordered contigs	0.0006	0.0011	0.0035
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0231	0.0544
Trypanosoma cruzi	DNA polymerase eta, putative	0.0021	0.0067	0.0462
Schistosoma mansoni	carbonic anhydrase-related	0.0118	0.0442	0.1055
Echinococcus granulosus	transportin 1	0.0005	0.0007	0.0056
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0023	0.0075	0.0073
Schistosoma mansoni	hypothetical protein	0.0304	0.1159	0.2791
Trypanosoma brucei	unspecified product	0.0014	0.0042	0.0288
Echinococcus multilocularis	GTP binding nuclear protein Ran	0.0021	0.0067	0.0551
Schistosoma mansoni	carbonic anhydrase-related	0.0118	0.0442	0.1055
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0319	0.1215	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.0067	0.0462
Trypanosoma brucei	DNA damage repair protein, putative	0.0006	0.0011	0.0035
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0021	0.0067	0.0145
Brugia malayi	acetyltransferase, GNAT family protein	0.0145	0.0547	0.4502
Plasmodium falciparum	histone acetyltransferase GCN5	0.0039	0.0137	0.2995
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0231	0.0544
Trypanosoma cruzi	GTP-binding nuclear protein rtb2, putative	0.0021	0.0067	0.0464
Entamoeba histolytica	hypothetical protein	0.0023	0.0075	0.0165
Toxoplasma gondii	BRCA1 C Terminus (BRCT) domain-containing protein	0.0006	0.0011	0.0098
Plasmodium falciparum	inorganic anion exchanger, inorganic anion antiporter	0.0069	0.0253	0.5656
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0067	0.0496
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.0067	0.0462
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0006	0.0011	0.0098
Giardia lamblia	GTP-binding nuclear protein RAN/TC4	0.0021	0.0067	0.4423
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0067	0.0496
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0011	0.0091
Plasmodium vivax	DNA repair protein REV1, putative	0.0006	0.0011	0.0173
Leishmania major	DNA polymerase kappa, putative	0.0006	0.0011	0.001
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.0067	0.0462
Echinococcus granulosus	carbonic anhydrase	0.0118	0.0442	0.3641
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0231	0.0544
Leishmania major	carbonic anhydrase-like protein	0.0319	0.1215	0.2927
Toxoplasma gondii	HEAT repeat-containing protein	0.0028	0.0096	0.2045
Echinococcus multilocularis	snurportin 1	0.0304	0.1159	0.9538
Echinococcus multilocularis	importin subunit beta 1	0.0028	0.0096	0.0789
Giardia lamblia	DINP protein human, muc B family	0.0021	0.0067	0.4407
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0021	0.0067	0.0549
Schistosoma mansoni	hypothetical protein	0.0167	0.0632	0.1514
Echinococcus multilocularis	carbonic anhydrase	0.0118	0.0442	0.3641
Trypanosoma brucei	hypothetical protein, conserved	0.0006	0.0011	0.0035
Brugia malayi	RNA binding protein	0.0064	0.0231	0.1903
Trichomonas vaginalis	hypothetical protein	0.0005	0.0007	0.0005
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0043	0.0151	0.3311
Onchocerca volvulus		0.0435	0.1663	0.5
Giardia lamblia	Histone acetyltransferase GCN5	0.0039	0.0137	1
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0021	0.0067	0.0549
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0064	0.0231	0.1903
Trypanosoma brucei	DNA polymerase kappa, putative	0.0014	0.0042	0.0288
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0118	0.0442	0.3641
Trypanosoma brucei	importin beta-1 subunit, putative	0.0028	0.0096	0.0737
Leishmania major	DNA polymerase eta, putative	0.0006	0.0011	0.001
Onchocerca volvulus	Putative sulfate transporter	0.0435	0.1663	0.5
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0021	0.0067	0.0145
Plasmodium falciparum	DNA repair protein REV1, putative	0.0006	0.0011	0.0098
Brugia malayi	ImpB/MucB/SamB family protein	0.0021	0.0067	0.0549
Mycobacterium tuberculosis	Probable conserved transmembrane protein	0.0502	0.1924	0.2348
Leishmania major	importin beta-1 subunit, putative	0.0023	0.0075	0.0165
Echinococcus multilocularis	dna polymerase kappa	0.0021	0.0067	0.0549
Echinococcus granulosus	dna polymerase kappa	0.0021	0.0067	0.0549
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0067	0.0496
Trypanosoma brucei	DNA polymerase kappa, putative	0.0006	0.0011	0.0035
Loa Loa (eye worm)	importin-beta domain-containing protein	0.0005	0.0007	0.0056
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0043	0.0151	0.5853
Loa Loa (eye worm)	hypothetical protein	0.0118	0.0442	0.3641
Echinococcus granulosus	tar DNA binding protein	0.0064	0.0231	0.1903
Echinococcus granulosus	snurportin 1	0.0304	0.1159	0.9538
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.0067	0.0496
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.0067	0.0462
Plasmodium vivax	GTP-binding nuclear protein RAN/TC4, putative	0.0021	0.0067	0.2439
Loa Loa (eye worm)	GTP-binding nuclear protein RAN/TC4	0.0021	0.0067	0.0551
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0141	0.0531	0.4373
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0067	0.0496
Trichomonas vaginalis	importin beta-1, putative	0.0023	0.0075	0.0073

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	> 100000 nM	Inhibition of human recombinant DPP4 pre-incubated with compound for 15 mins before substrate addition by luminescence assay	ChEMBL.	25147615
IC50 (binding)	> 100000 nM	Inhibition of human recombinant DPP9 pre-incubated with compound for 15 mins before substrate addition by luminescence assay	ChEMBL.	25147615
IC50 (binding)	> 100000 nM	Inhibition of human recombinant DPP8 pre-incubated with compound for 15 mins before substrate addition by luminescence assay	ChEMBL.	25147615

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: CHEMBL3329703

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 927284