TDR Targets

Basic information

Technical information

TDR Targets ID: 1619341
Name: but-2-enedioic acid; 6,7,8,9,10,11-hexahydroc ycloocta[b]quinolin-12-amine
MW: 342.389 | Formula: C19H22N2O4
H donors: 3 H acceptors: 5 LogP: 3.38 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: Nc1c2CCCCCCc2nc2c1cccc2.OC(=O)/C=C\C(=O)O
InChi: 1S/C15H18N2.C4H4O4/c16-15-11-7-3-1-2-4-9-13(11)17-14-10-6-5-8-12(14)15;5-3(6)1-2-4(7)8/h5-6,8,10H,1-4,7,9H2,(H2,16,17);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChiKey: FQPLPNGFKAQMEG-BTJKTKAUSA-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

but-2-enedioic acid; 6,7,8,9,10,11-hexahydrocycloocta[b]quinolin-12-ylamine
NSC716848

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	3'partial\|tyrosine protein kinase Fgr	0.0068	0.0996	0.0996
Loa Loa (eye worm)	STE/STE20/KHS protein kinase	0.0058	0.0803	0.1508
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0775	0.1455
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0068	0.0996	0.0996
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.0058	0.0803	0.0803
Schistosoma mansoni	tyrosine kinase	0.0035	0.037	0.037
Echinococcus granulosus	c src tyrosine kinase	0.0035	0.037	0.037
Echinococcus multilocularis	tyrosine protein kinase Fps85D	0.0021	0.0097	0.0097
Schistosoma mansoni	serine/threonine protein kinase	0.0058	0.0803	0.0803
Loa Loa (eye worm)	hypothetical protein	0.0095	0.151	0.2848
Brugia malayi	Protein kinase domain containing protein	0.0021	0.0097	0.0171
Schistosoma mansoni	protein kinase	0.0193	0.3369	0.3369
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0068	0.0996	0.0996
Echinococcus granulosus	tyrosine protein kinase HCK	0.0039	0.0443	0.0443
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0775	0.1455
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0254	0.4526	0.4526
Loa Loa (eye worm)	TK/FER protein kinase	0.0021	0.0097	0.0171
Schistosoma mansoni	serine/threonine protein kinase	0.0159	0.2719	0.2719
Echinococcus granulosus	tyrosine protein kinase Blk	0.0054	0.0723	0.0723
Loa Loa (eye worm)	TK/FER protein kinase	0.0021	0.0097	0.0171
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0068	0.0996	0.0996
Echinococcus granulosus	tyrosine kinase	0.0021	0.0097	0.0097
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0254	0.4526	0.4526
Echinococcus multilocularis	growth factor receptor bound protein 2	0.0029	0.0251	0.0251
Brugia malayi	Tyrosine-protein kinase abl-1	0.0144	0.2433	0.4596
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0176	0.3045	0.5756
Loa Loa (eye worm)	TK/FER protein kinase	0.0021	0.0097	0.0171
Schistosoma mansoni	tyrosine kinase	0.0068	0.0996	0.0996
Brugia malayi	SRC-1	0.0068	0.0996	0.1875
Echinococcus granulosus	tyrosine protein kinase Fps85D	0.0021	0.0097	0.0097
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0048	0.0604	0.0604
Echinococcus multilocularis	serine:threonine protein kinase TAO1	0.0214	0.3767	0.3767
Loa Loa (eye worm)	TK/ABL protein kinase	0.0254	0.4526	0.8562
Loa Loa (eye worm)	TK/FER protein kinase	0.0021	0.0097	0.0171
Loa Loa (eye worm)	TK protein kinase	0.0054	0.0723	0.1357
Echinococcus granulosus	protein tyrosine kinase	0.029	0.5221	0.5221
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0013	0.0012
Loa Loa (eye worm)	TK/FER protein kinase	0.0021	0.0097	0.0171
Schistosoma mansoni	tyrosine kinase	0.0068	0.0996	0.0996
Brugia malayi	probable protein kinase	0.0193	0.3369	0.6371
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0176	0.3045	0.5756
Brugia malayi	Protein kinase domain containing protein	0.0021	0.0097	0.0171
Echinococcus multilocularis	tyrosine kinase	0.0021	0.0097	0.0097
Onchocerca volvulus	Tyrosine kinase homolog	0.0165	0.2831	1
Schistosoma mansoni	growth factor receptor-bound protein	0.0029	0.0251	0.0251
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase abl1	0.0029	0.0251	0.0251
Schistosoma mansoni	rap gtpase-activating protein	0.0057	0.0775	0.0775
Brugia malayi	Serine/threonine-protein kinase SULU	0.0214	0.3767	0.7123
Echinococcus multilocularis	NCK adaptor protein	0.0029	0.0251	0.0251
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0068	0.0996	0.0996
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0013	0.0012
Brugia malayi	Fes/CIP4 homology domain containing protein	0.0095	0.1503	0.2835
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0068	0.0996	0.0996
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0054	0.0723	0.0723
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0068	0.0996	0.0996
Echinococcus granulosus	GTPase activating Rap:RanGAP domain 3	0.0057	0.0775	0.0775
Schistosoma mansoni	mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3	0.0057	0.0775	0.0775
Echinococcus multilocularis	tyrosine protein kinase HCK	0.0039	0.0443	0.0443
Echinococcus multilocularis	serine:threonine protein kinase MRCK beta	0.0058	0.0803	0.0803
Schistosoma mansoni	protein kinase	0.0136	0.2292	0.2292
Loa Loa (eye worm)	STE/STE20/MSN protein kinase	0.0136	0.2292	0.4329
Brugia malayi	Protein kinase domain containing protein	0.0021	0.0097	0.0171
Brugia malayi	SH2 domain containing protein	0.0021	0.0097	0.0171
Schistosoma mansoni	tyrosine kinase	0.0239	0.4246	0.4246
Loa Loa (eye worm)	STE/STE20/TAO protein kinase	0.0214	0.3767	0.7123
Trypanosoma cruzi	Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative	0.0057	0.0775	0.5
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0185	0.3219	0.3219
Trypanosoma cruzi	Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative	0.0057	0.0775	0.5
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0068	0.0996	0.0996
Brugia malayi	SH2 domain containing protein	0.0021	0.0097	0.0171
Schistosoma mansoni	vav2	0.0016	0.0007	0.0007
Brugia malayi	Variant SH3 domain containing protein	0.0029	0.0251	0.0462
Loa Loa (eye worm)	TK/FER protein kinase	0.0021	0.0097	0.0171
Echinococcus granulosus	serine:threonine protein kinase TAO1	0.0214	0.3767	0.3767
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0035	0.037	0.037
Echinococcus multilocularis	tyrosine protein kinase shark	0.0021	0.0097	0.0097
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0097	0.0171
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.0058	0.0803	0.0803
Schistosoma mansoni	nck2/grb4	0.0029	0.0251	0.0251
Onchocerca volvulus		0.0057	0.0775	0.2479
Schistosoma mansoni	tyrosine kinase	0.0035	0.037	0.037
Schistosoma mansoni	protein kinase	0.0058	0.0803	0.0803
Loa Loa (eye worm)	TK/FER protein kinase	0.0021	0.0097	0.0171
Schistosoma mansoni	serine/threonine protein kinase	0.0021	0.009	0.009
Schistosoma mansoni	tyrosine kinase	0.0021	0.0097	0.0097
Schistosoma mansoni	vam6/vps39 related	0.0057	0.0775	0.0775
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0251	0.0462
Loa Loa (eye worm)	hypothetical protein	0.0191	0.3341	0.6317
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0068	0.0996	0.0996
Brugia malayi	Temporarily assigned gene name protein 59	0.0057	0.0775	0.1455
Echinococcus granulosus	tyrosine protein kinase Srms	0.0021	0.0097	0.0097
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0068	0.0996	0.0996
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0159	0.2719	0.5137
Echinococcus granulosus	roundabout 2	0.0017	0.0013	0.0013
Echinococcus granulosus	protein kinase	0.0136	0.2292	0.2292
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0068	0.0996	0.0996
Echinococcus multilocularis	c src tyrosine kinase	0.0035	0.037	0.037
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0775	0.1455
Schistosoma mansoni	hypothetical protein	0.0057	0.0775	0.0775
Schistosoma mansoni	mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3	0.0057	0.0775	0.0775
Brugia malayi	Protein kinase domain containing protein	0.0294	0.5285	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0021	0.0097	0.0171
Trypanosoma brucei	Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative	0.0057	0.0775	0.5
Loa Loa (eye worm)	TK/FAK protein kinase	0.0294	0.5285	1
Schistosoma mansoni	tyrosine kinase	0.0171	0.2945	0.2945
Schistosoma mansoni	serine/threonine protein kinase	0.0214	0.3767	0.3767
Schistosoma mansoni	growth factor receptor-bound protein	0.0029	0.0251	0.0251
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0029	0.0251	0.0462
Echinococcus multilocularis		0.0136	0.2292	0.2292
Brugia malayi	hypothetical protein	0.0021	0.0097	0.0171
Loa Loa (eye worm)	TK/FER protein kinase	0.0021	0.0097	0.0171
Brugia malayi	protein-tyrosine kinase	0.0054	0.0723	0.1357
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0068	0.0996	0.0996
Brugia malayi	Hr1 repeat family protein	0.0159	0.2719	0.5137
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0021	0.0097	0.2192
Loa Loa (eye worm)	TK protein kinase	0.0039	0.0443	0.0826
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0185	0.3219	0.3219
Echinococcus granulosus	tyrosine protein kinase shark	0.0021	0.0097	0.0097
Schistosoma mansoni	tyrosine kinase	0.029	0.5221	0.5221
Echinococcus multilocularis	protein tyrosine kinase	0.029	0.5221	0.5221
Brugia malayi	Protein kinase domain containing protein	0.0021	0.0097	0.0171
Entamoeba histolytica	protein kinase, putative	0.0016	0.0006	0.0127
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0016	0.0006	0.0127
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0054	0.0723	0.0723
Echinococcus granulosus	serine:threonine protein kinase mig 15	0.0191	0.3341	0.3341
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0068	0.0996	0.0996
Echinococcus granulosus	growth factor receptor bound protein 2	0.0029	0.0251	0.0251
Echinococcus granulosus	NCK adaptor protein	0.0029	0.0251	0.0251
Loa Loa (eye worm)	thyroid receptor interactor	0.0095	0.1503	0.2835
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0068	0.0996	0.0996
Brugia malayi	Variant SH3 domain containing protein	0.0029	0.0251	0.0462
Loa Loa (eye worm)	TK/FER protein kinase	0.0021	0.0097	0.0171
Brugia malayi	hypothetical protein	0.0214	0.3767	0.7123
Echinococcus granulosus	Vam6:Vps39 protein	0.0057	0.0775	0.0775
Echinococcus granulosus	serine:threonine protein kinase N2	0.0145	0.2466	0.2466
Loa Loa (eye worm)	SRC-1	0.0068	0.0996	0.1875
Schistosoma mansoni	serine/threonine protein kinase	0.0058	0.0803	0.0803
Entamoeba histolytica	protein kinase, putative	0.0039	0.0443	1
Onchocerca volvulus		0.0156	0.2661	0.9376
Echinococcus granulosus	Serine/threonine-protein kinase Genghis Khan	0.0058	0.0803	0.0803
Echinococcus multilocularis	GTPase activating Rap:RanGAP domain 3	0.0057	0.0775	0.0775
Echinococcus granulosus	tyrosine kinase	0.0054	0.0723	0.0723
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0145	0.2466	0.2466
Brugia malayi	Sex muscle abnormal protein 5	0.0029	0.0251	0.0462
Schistosoma mansoni	adapter molecule crk	0.0029	0.0251	0.0251
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0159	0.2719	0.2719
Echinococcus granulosus	serine:threonine protein kinase N2	0.0159	0.2719	0.2719
Brugia malayi	Protein kinase domain containing protein	0.0058	0.0803	0.1508
Loa Loa (eye worm)	sex muscle abnormal protein 5	0.0029	0.0251	0.0462
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0124	0.2064	0.2064
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0068	0.0996	0.0996
Brugia malayi	Tyrosine-protein kinase abl-1	0.0124	0.2064	0.3897
Brugia malayi	hypothetical protein	0.0057	0.0775	0.1455
Echinococcus granulosus	mitogen activated protein kinase kinase kinase	0.0058	0.0803	0.0803
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0048	0.0604	0.0604
Brugia malayi	Protein kinase domain containing protein	0.0021	0.0097	0.0171
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0068	0.0996	0.0996
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0054	0.0723	0.0723
Echinococcus granulosus	tyrosine protein kinase Lyn	0.007	0.1024	0.1024
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0054	0.0723	0.0723
Echinococcus granulosus	mitogen activated protein kinase kinase kinase	0.0058	0.0803	0.0803
Echinococcus multilocularis	roundabout 2	0.0017	0.0013	0.0013

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-5.139	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.867	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.794	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.783	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.756	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.745	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.667	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the K-562 Leukemia cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.567	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.39	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.376	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference

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: CHEMBL1964578

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 1619341