TDR Targets

Basic information

Technical information

TDR Targets ID: 1294279
Name: 5-[[(2-chlorophenyl)amino]methyl]quinolin-8-o l
MW: 284.74 | Formula: C16H13ClN2O
H donors: 2 H acceptors: 2 LogP: 3.94 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccccc1NCc1ccc(c2c1cccn2)O
InChi: 1S/C16H13ClN2O/c17-13-5-1-2-6-14(13)19-10-11-7-8-15(20)16-12(11)4-3-9-18-16/h1-9,19-20H,10H2
InChiKey: SIQPSBPDNFPNKG-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

5-[[(2-chlorophenyl)amino]methyl]-8-quinolinol
ZINC00809947
5-[(2-Chloro-phenylamino)-methyl]-quinolin-8-ol
BAS 07529539

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	lysine (K)-specific demethylase 4E	Starlite/ChEMBL	No references

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
Brugia malayi	jmjC domain containing protein	0.0071	0.3268	0.3268
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0071	0.3268	0.3268
Plasmodium falciparum	histone acetyltransferase GCN5	0.0047	0.1738	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.1881	0.1945
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0051	0.2004	0.2004
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0051	0.2004	1
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0168	0.9363	0.9363
Loa Loa (eye worm)	RNA binding protein	0.0138	0.7449	0.7449
Brugia malayi	jmjC domain containing protein	0.0071	0.3268	0.3268
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.1881	0.1881
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.1881	0.1881
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0051	0.2004	0.5
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0071	0.3268	0.3381
Echinococcus multilocularis	lysine specific demethylase 5A	0.0071	0.3268	0.3268
Schistosoma mansoni	tar DNA-binding protein	0.0138	0.7449	0.7706
Entamoeba histolytica	acetyltransferase, GNAT family	0.0047	0.1738	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0138	0.7449	0.7706
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0071	0.3268	0.3381
Schistosoma mansoni	tar DNA-binding protein	0.0138	0.7449	0.7706
Brugia malayi	RNA binding protein	0.0138	0.7449	0.7449
Echinococcus granulosus	lysine specific demethylase 5A	0.0071	0.3268	0.3268
Brugia malayi	TAR-binding protein	0.0138	0.7449	0.7449
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0173	0.9668	0.9668
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0051	0.2004	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0049	0.1881	0.1881
Giardia lamblia	Histone acetyltransferase GCN5	0.0047	0.1738	0.5
Loa Loa (eye worm)	TAR-binding protein	0.0138	0.7449	0.7449
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.1881	0.1881
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0173	0.9668	1
Echinococcus multilocularis	tar DNA binding protein	0.0138	0.7449	0.7449
Loa Loa (eye worm)	acetyltransferase	0.0173	0.9668	0.9668
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.1881	0.1945
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0071	0.3268	0.3268
Brugia malayi	acetyltransferase, GNAT family protein	0.0173	0.9668	0.9668
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0049	0.1881	0.1881
Schistosoma mansoni	jumonji domain containing protein	0.0071	0.3268	0.3381
Brugia malayi	RNA recognition motif domain containing protein	0.0138	0.7449	0.7449
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0051	0.2004	0.5
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0138	0.7449	0.7449
Loa Loa (eye worm)	jmjC domain-containing protein	0.0071	0.3268	0.3268
Echinococcus granulosus	tar DNA binding protein	0.0138	0.7449	0.7449
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0051	0.2004	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.1881	0.1881
Schistosoma mansoni	tar DNA-binding protein	0.0138	0.7449	0.7706
Schistosoma mansoni	tar DNA-binding protein	0.0138	0.7449	0.7706
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.1881	0.1945

Activities

Activity type	Activity value	Assay description	Source	Reference
CC50 (ADMET)	= 34 uM	Cytotoxicity against human MT4 cells assessed as cell viability after 72 hrs by MTT assay	ChEMBL.	23445471
IC50 (binding)	> 20 uM	Inhibition of HIV-1 integrase strand transfer activity	ChEMBL.	23445471
IC50 (binding)	> 20 uM	Inhibition of HIV-1 integrase 3'-processing activity	ChEMBL.	23445471
Potency (functional)	= 2.5119 um	PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]	ChEMBL.	No reference
Potency (functional)	2.5119 uM	PUBCHEM_BIOASSAY: Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E): 8HQs - Round 1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2147, AID2421, AID2677]	ChEMBL.	No reference
Potency (functional)	= 27.05 um	PUBCHEM_BIOASSAY: MALDI-TOF-MS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]	ChEMBL.	No reference
Potency (functional)	29.0929 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (functional)	56.2341 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402]	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: CHEMBL1412719

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 1294279