TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 326.391 | Formula: C22H18N2O
H donors: 0 H acceptors: 2 LogP: 3.9 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: O=C1/C(=C\c2cccnc2)/c2c(N1C(c1ccccc1)C)cccc2
InChi: 1S/C22H18N2O/c1-16(18-9-3-2-4-10-18)24-21-12-6-5-11-19(21)20(22(24)25)14-17-8-7-13-23-15-17/h2-16H,1H3/b20-14-
InChiKey: IWUHAHMLYVBJHY-ZHZULCJRSA-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	NADPH dependent diflavin oxidoreductase 1	0.0026	0.014	0.1264
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0026	0.014	0.0523
Giardia lamblia	Histone acetyltransferase GCN5	0.0038	0.0246	0.0593
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.0263	0.0982
Echinococcus granulosus	dna polymerase eta	0.0014	0.0037	0.0334
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0093	0.0346
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.004	0.0263	0.1095
Trypanosoma brucei	unspecified product	0.0034	0.0207	0.0772
Echinococcus multilocularis	NADPH dependent diflavin oxidoreductase 1	0.0026	0.014	0.1226
Trypanosoma brucei	DNA polymerase kappa, putative	0.0016	0.0055	0.0203
Brugia malayi	flavodoxin family protein	0.001	0.0001	0.0001
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.0263	0.0982
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0042	0.0276	0.115
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0042	0.0276	0.115
Mycobacterium ulcerans	DNA polymerase IV	0.004	0.0263	0.1242
Giardia lamblia	Nitric oxide synthase, inducible	0.0023	0.0115	0.0084
Giardia lamblia	Fructose-bisphosphate aldolase	0.0287	0.2394	0.8931
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0042	0.0276	0.1031
Trichomonas vaginalis	sulfite reductase, putative	0.0026	0.014	0.0583
Plasmodium vivax	telomerase reverse transcriptase, putative	0.0319	0.2669	1
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0014	0.0037	0.0324
Brugia malayi	FAD binding domain containing protein	0.0026	0.014	0.0194
Brugia malayi	acetyltransferase, GNAT family protein	0.0142	0.1144	0.1579
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0287	0.2394	1
Brugia malayi	polk-prov protein	0.003	0.0178	0.0246
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0021	0.0093	0.0346
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0287	0.2394	1
Plasmodium vivax	flavodoxin domain containing protein	0.0023	0.0115	0.0427
Loa Loa (eye worm)	flavodoxin family protein	0.001	0.0001	0.0006
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0142	0.1144	1
Schistosoma mansoni	DNA polymerase eta	0.0014	0.0037	0.0324
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0014	0.0037	0.0324
Echinococcus granulosus	dna polymerase kappa	0.004	0.0263	0.2367
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.0263	0.0982
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.0263	0.0982
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0287	0.2394	1
Trypanosoma brucei	DNA polymerase eta, putative	0.0014	0.0037	0.0136
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.0263	0.0982
Brugia malayi	ImpB/MucB/SamB family protein	0.0014	0.0037	0.0051
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.0263	0.0982
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0287	0.2394	1
Trichomonas vaginalis	DNA polymerase eta, putative	0.004	0.0263	0.1095
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0014	0.0037	0.0334
Plasmodium vivax	NADPH-cytochrome p450 reductase, putative	0.0026	0.014	0.0523
Giardia lamblia	Hypothetical protein	0.0023	0.0115	0.0084
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0026	0.014	0.0523
Trypanosoma brucei	DNA polymerase kappa, putative	0.003	0.0178	0.0664
Leishmania major	NADPH-cytochrome p450 reductase-like protein	0.0026	0.014	0.0523
Echinococcus multilocularis	dna polymerase eta	0.0014	0.0037	0.0324
Loa Loa (eye worm)	hypothetical protein	0.0026	0.014	0.1226
Echinococcus multilocularis	methionine synthase reductase	0.0016	0.0054	0.047
Trypanosoma cruzi	DNA polymerase kappa, putative	0.004	0.0263	0.0982
Trypanosoma brucei	DNA polymerase kappa, putative	0.0016	0.0055	0.0203
Plasmodium falciparum	nitric oxide synthase, putative	0.0026	0.014	0.0523
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0016	0.0054	0.047
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0042	0.0276	0.1005
Chlamydia trachomatis	sulfite reductase	0.0016	0.0054	0.5
Trypanosoma brucei	NADPH-dependent diflavin oxidoreductase 1	0.0026	0.014	0.0523
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0287	0.2394	1
Trichomonas vaginalis	NADPH fad oxidoreductase, putative	0.0023	0.0115	0.0476
Trypanosoma cruzi	p450 reductase, putative	0.0026	0.014	0.0523
Toxoplasma gondii	flavodoxin domain-containing protein	0.0013	0.0026	0.0068
Trypanosoma cruzi	DNA polymerase eta, putative	0.0014	0.0037	0.0136
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0287	0.2394	1
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0042	0.0276	0.1005
Trypanosoma cruzi	DNA polymerase kappa, putative	0.004	0.0263	0.0982
Leishmania major	DNA polymerase eta, putative	0.0014	0.0037	0.0136
Toxoplasma gondii	flavodoxin domain-containing protein	0.0013	0.0026	0.0068
Echinococcus multilocularis	NADPH cytochrome P450 reductase	0.0026	0.014	0.1226
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.014	0.1125	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.0263	0.0982
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.014	0.1125	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.0263	0.0982
Trypanosoma brucei	telomerase reverse transcriptase	0.0319	0.2669	1
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0026	0.014	0.1226
Schistosoma mansoni	5-methyl tetrahydrofolate-homocysteine methyltransferase reductase	0.0016	0.0054	0.047
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0138	0.1109	1
Brugia malayi	flavodoxin family protein	0.0026	0.014	0.0194
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0037	0.0324
Trypanosoma cruzi	DNA polymerase kappa, putative	0.004	0.0263	0.0982
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0026	0.014	0.0523
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0021	0.0093	0.0514
Leishmania major	p450 reductase, putative	0.0026	0.014	0.0523
Echinococcus granulosus	NADPH cytochrome P450 reductase	0.0026	0.014	0.1264
Trypanosoma brucei	NADPH-cytochrome p450 reductase, putative	0.0026	0.014	0.0523
Trypanosoma brucei	DNA polymerase IV, putative	0.004	0.0263	0.0982
Schistosoma mansoni	diflavin oxidoreductase	0.0013	0.0026	0.0231
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0287	0.2394	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.0263	0.0982
Leishmania major	cytochrome P450 reductase, putative	0.0023	0.0115	0.0427
Schistosoma mansoni	cytochrome P450 reductase	0.0026	0.014	0.1226
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0014	0.0037	0.0152
Brugia malayi	ImpB/MucB/SamB family protein	0.0014	0.0037	0.0051
Trypanosoma cruzi	DNA polymerase kappa, putative	0.004	0.0263	0.0982
Loa Loa (eye worm)	hypothetical protein	0.003	0.0178	0.1556
Trypanosoma brucei	DNA polymerase IV, putative	0.0034	0.0207	0.0772
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0287	0.2394	1
Echinococcus multilocularis	dna polymerase kappa	0.004	0.0263	0.2296
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.014	0.1125	0.5
Leishmania major	DNA polymerase kappa, putative	0.0021	0.0093	0.0346
Trypanosoma brucei	DNA polymerase IV, putative	0.004	0.0263	0.0982
Mycobacterium ulcerans	DNA polymerase IV	0.004	0.0263	0.1242
Plasmodium falciparum	histone acetyltransferase GCN5	0.0038	0.0246	0.0918
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0014	0.0037	0.0324
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0287	0.2394	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0287	0.2394	1
Echinococcus granulosus	methionine synthase reductase	0.0016	0.0054	0.0485
Trypanosoma brucei	DNA polymerase kappa, putative	0.0016	0.0055	0.0203
Trypanosoma cruzi	telomerase reverse transcriptase, putative	0.0319	0.2669	1
Toxoplasma gondii	RNA-directed DNA polymerase	0.0319	0.2669	1
Brugia malayi	FAD binding domain containing protein	0.0016	0.0054	0.0074
Trypanosoma cruzi	telomerase reverse transcriptase, putative	0.0319	0.2669	1
Giardia lamblia	Telomerase catalytic subunit	0.0319	0.2669	1
Entamoeba histolytica	acetyltransferase, GNAT family	0.0038	0.0246	0.1024
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0026	0.014	0.0523
Trypanosoma cruzi	NADPH-dependent FMN/FAD containing oxidoreductase, putative	0.0026	0.014	0.0523
Brugia malayi	Telomerase reverse transcriptase	0.0848	0.7245	1
Plasmodium falciparum	telomerase reverse transcriptase	0.0319	0.2669	1
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0142	0.1144	1
Leishmania major	telomerase reverse transcriptase, putative	0.0319	0.2669	1
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0014	0.0037	0.0324
Treponema pallidum	fructose-bisphosphate aldolase	0.0287	0.2394	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.003	0.0178	0.0664
Schistosoma mansoni	NADPH flavin oxidoreductase	0.0013	0.0028	0.0246
Loa Loa (eye worm)	acetyltransferase	0.0142	0.1144	1
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0042	0.0276	0.2487

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 0.8 %	Induction of cell differentiation in human HL60 cells at 1.0 uM after 72 hrs by NBT reduction assay	ChEMBL.	18346898
Activity (functional)	= 0.8 %	Induction of cell differentiation in human HL60 cells at 1.0 uM after 72 hrs by NBT reduction assay	ChEMBL.	18346898
Activity (functional)	= 2.5 %	Induction of cell differentiation in human HL60 cells at 2.5 uM after 72 hrs by NBT reduction assay	ChEMBL.	18346898
Activity (functional)	= 2.5 %	Induction of cell differentiation in human HL60 cells at 2.5 uM after 72 hrs by NBT reduction assay	ChEMBL.	18346898
Activity (functional)	= 19.2 %	Induction of cell differentiation in human HL60 cells at 2.5 uM after 72 hrs by NBT reduction assay relative to control	ChEMBL.	18346898
Activity (functional)	= 19.2 %	Induction of cell differentiation in human HL60 cells at 2.5 uM after 72 hrs by NBT reduction assay relative to control	ChEMBL.	18346898
Activity (functional)	= 19.6 %	Cytotoxicity against human HL60 cells at 5.0 uM after 72 hrs by MTT assay relative to control	ChEMBL.	18346898
Activity (functional)	= 19.6 %	Cytotoxicity against human HL60 cells at 5.0 uM after 72 hrs by MTT assay relative to control	ChEMBL.	18346898
Activity (functional)	= 87 %	Cytotoxicity against human HL60 cells at 2.5 uM after 72 hrs by MTT assay relative to control	ChEMBL.	18346898
Activity (functional)	= 87 %	Cytotoxicity against human HL60 cells at 2.5 uM after 72 hrs by MTT assay relative to control	ChEMBL.	18346898
Activity (functional)	= 88 %	Cytotoxicity against human HL60 cells at 1.0 uM after 72 hrs by MTT assay relative to control	ChEMBL.	18346898
Activity (functional)	= 88 %	Cytotoxicity against human HL60 cells at 1.0 uM after 72 hrs by MTT assay relative to control	ChEMBL.	18346898
IC50 (functional)	= 3.3 uM	Cytotoxicity against human HL60 cells after 72 hrs by MTT assay	ChEMBL.	18346898
IC50 (functional)	= 3.3 uM	Cytotoxicity against human HL60 cells after 72 hrs by MTT assay	ChEMBL.	18346898

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	18346898

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

No external resources registered for this compound

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 515936