TDR Targets

Basic information

Technical information

TDR Targets ID: 503227
Name: 5-[4-(4-bromoanilino)anilino]-N'-(2,3-dihydro xypropyl)-3-oxo-1,2-thiazole-4-carboximidamid e
MW: 478.363 | Formula: C19H20BrN5O3S
H donors: 6 H acceptors: 4 LogP: 3.69 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: OCC(CNC(=N)c1c(snc1O)Nc1ccc(cc1)Nc1ccc(cc1)Br)O
InChi: 1S/C19H20BrN5O3S/c20-11-1-3-12(4-2-11)23-13-5-7-14(8-6-13)24-19-16(18(28)25-29-19)17(21)22-9-15(27)10-26/h1-8,15,23-24,26-27H,9-10H2,(H2,21,22)(H,25,28)
InChiKey: LULDADUEANKQLZ-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-[4-(4-bromoanilino)anilino]-N'-(2,3-dihydroxypropyl)-3-oxo-isothiazole-4-carboxamidine
5-[4-(4-bromoanilino)anilino]-N'-(2,3-dihydroxypropyl)-3-oxo-4-isothiazolecarboxamidine
5-[[4-[(4-bromophenyl)amino]phenyl]amino]-N'-(2,3-dihydroxypropyl)-3-oxo-1,2-thiazole-4-carboximidamide
5-[4-(4-bromoanilino)anilino]-N'-glyceryl-3-keto-4-isothiazoline-4-carboxamidine

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	checkpoint kinase 2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Candida albicans	kinase involved in DNA repair	Get druggable targets OG5_128695	All targets in OG5_128695
Entamoeba histolytica	protein kinase, putative	Get druggable targets OG5_128695	All targets in OG5_128695
Candida albicans	kinase involved in DNA repair	Get druggable targets OG5_128695	All targets in OG5_128695
Entamoeba histolytica	protein kinase, putative	Get druggable targets OG5_128695	All targets in OG5_128695
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_128695	All targets in OG5_128695
Schistosoma japonicum	ko:K06641 serine/threonine-protein kinase Chk2, putative	Get druggable targets OG5_128695	All targets in OG5_128695
Echinococcus granulosus	calcium:calmodulin dependent protein kinase I	Get druggable targets OG5_128695	All targets in OG5_128695
Candida albicans	protein kinase	Get druggable targets OG5_128695	All targets in OG5_128695
Echinococcus multilocularis	calcium:calmodulin dependent protein kinase I	Get druggable targets OG5_128695	All targets in OG5_128695
Echinococcus multilocularis	serine:threonine protein kinase Chk2	Get druggable targets OG5_128695	All targets in OG5_128695
Echinococcus granulosus	serine:threonine protein kinase Chk2	Get druggable targets OG5_128695	All targets in OG5_128695
Candida albicans	protein kinase	Get druggable targets OG5_128695	All targets in OG5_128695

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
Onchocerca volvulus		0.0017	0.2216	1
Brugia malayi	Cathepsin L-like precursor	0.0017	0.2216	0.3565
Trypanosoma cruzi	cruzipain precursor, putative	0.0065	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0017	0.2216	0.2863
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0.2216	0.2863
Echinococcus granulosus	Peptidase C19 ubiquitin carboxyl terminal hydrolase 2	0.0038	0.5564	0.7819
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0017	0.2216	0.2863
Entamoeba histolytica	protein kinase, putative	0.0046	0.6872	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0065	1	1
Brugia malayi	Cathepsin L-like precursor	0.0017	0.2216	0.3565
Brugia malayi	Cathepsin L-like precursor	0.0017	0.2216	0.3565
Schistosoma mansoni	cathepsin F (C01 family)	0.0011	0.13	0.1892
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0017	0.2216	0.3565
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0.2216	0.2863
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0.2216	0.2863
Schistosoma mansoni	ubiquitin-specific peptidase 8 (C19 family)	0.0038	0.5564	0.8096
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0.2216	0.2863
Loa Loa (eye worm)	hypothetical protein	0.0011	0.13	0.1804
Echinococcus multilocularis	cysteine protease	0.0017	0.2216	0.2239
Onchocerca volvulus	Cathepsin L homolog	0.0017	0.2216	1
Echinococcus granulosus	ubiquitin specific protease 41	0.0038	0.5564	0.7819
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0.2216	0.2863
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0.2216	0.2863
Entamoeba histolytica	cysteine proteinase, putative	0.0017	0.2216	0.2239
Plasmodium vivax	unspecified product	0.0009	0.0873	0.2757
Trypanosoma cruzi	cysteine peptidase, putative	0.0065	1	1
Brugia malayi	Cathepsin L-like precursor	0.0011	0.13	0.1804
Trypanosoma cruzi	cysteine peptidase, putative	0.0065	1	1
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0009	0.0873	0.053
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.0038	0.5564	0.5397
Brugia malayi	Cathepsin L-like precursor	0.0017	0.2216	0.3565
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0017	0.2216	0.2863
Echinococcus multilocularis	cathepsin L cysteine protease	0.0017	0.2216	0.2239
Onchocerca volvulus		0.0017	0.2216	1
Giardia lamblia	Ubiquitin carboxyl-terminal hydrolase 4	0.0038	0.5564	0.5
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0017	0.2216	0.2239
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0009	0.0873	0.127
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0.2216	0.2863
Echinococcus multilocularis	cysteine protease	0.0017	0.2216	0.2239
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0017	0.2216	0.2863
Brugia malayi	Cathepsin L-like precursor	0.0017	0.2216	0.3565
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0065	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0065	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0017	0.2216	0.1924
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0017	0.2216	0.2863
Onchocerca volvulus		0.0017	0.2216	1
Entamoeba histolytica	cysteine proteinase, putative	0.0017	0.2216	0.2239
Toxoplasma gondii	cathepsin CPL	0.0017	0.2216	0.5
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0017	0.2216	0.2239
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.0038	0.5564	0.5397
Loa Loa (eye worm)	ctsf protein	0.0017	0.2216	0.3565
Trypanosoma cruzi	cysteine proteinase, putative	0.0009	0.0873	0.053
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0009	0.0873	0.127
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0.2216	0.2863
Schistosoma mansoni	cathepsin s	0.0006	0.0362	0.0526
Onchocerca volvulus		0.0017	0.2216	1
Plasmodium vivax	vivapain-2	0.0017	0.2216	1
Trichomonas vaginalis	conserved hypothetical protein	0.0038	0.5564	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0065	1	1
Plasmodium vivax	vivapain-1	0.0009	0.0873	0.2757
Echinococcus granulosus	cathepsin l1	0.0017	0.2216	0.2239
Onchocerca volvulus	Cathepsin L homolog	0.0017	0.2216	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0017	0.2216	0.2239
Echinococcus granulosus	ubiquitin carboxyl terminal hydrolase 8	0.0038	0.5564	0.7819
Onchocerca volvulus		0.0017	0.2216	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0017	0.2216	0.2239
Entamoeba histolytica	cysteine protease, putative	0.0017	0.2216	0.2239
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0011	0.13	0.0911
Schistosoma mansoni	ubiquitin-specific peptidase 2 (C19 family)	0.0038	0.5564	0.8096
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0017	0.2216	0.2863
Loa Loa (eye worm)	fibroinase	0.0017	0.2216	0.3565
Echinococcus granulosus	cathepsin l1	0.0011	0.13	0.0712
Trypanosoma cruzi	cysteine protease, putative	0.0009	0.0873	0.053
Trypanosoma brucei	ubiquitin carboxyl-terminal hydrolase, putative	0.0038	0.5564	0.514
Brugia malayi	Cathepsin L-like precursor	0.0017	0.2216	0.3565
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0017	0.2216	0.2239
Brugia malayi	Cathepsin L-like precursor	0.0011	0.13	0.1804
Brugia malayi	cathepsin L-like precursor	0.0011	0.13	0.1804
Loa Loa (eye worm)	hypothetical protein	0.0038	0.5564	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0.2216	0.2863
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0.2216	0.2863
Leishmania major	cathepsin L-like protease	0.0065	1	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0017	0.2216	0.3565
Echinococcus multilocularis	ubiquitin specific protease 41	0.0038	0.5564	0.7819
Echinococcus multilocularis	calcium:calmodulin dependent protein kinase I	0.0046	0.6869	0.9995
Leishmania major	ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative	0.0038	0.5564	0.4301
Echinococcus multilocularis	serine:threonine protein kinase Chk2	0.0046	0.6872	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0.2216	0.2863
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0017	0.2216	0.2863
Loa Loa (eye worm)	hypothetical protein	0.0017	0.2216	0.3565
Entamoeba histolytica	protein kinase, putative	0.0046	0.6872	1
Trypanosoma cruzi	major cysteine proteinase, putative	0.0051	0.7741	0.7656
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0.2216	0.2863
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0011	0.13	0.0911
Loa Loa (eye worm)	cysteine protease	0.0017	0.2216	0.3565
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0.2216	0.2863
Onchocerca volvulus		0.0017	0.2216	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0017	0.2216	0.2863
Trypanosoma cruzi	cysteine proteinase, putative	0.0009	0.0873	0.053
Plasmodium vivax	vivapain-3	0.0009	0.0873	0.2757
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0065	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0009	0.0873	0.053
Loa Loa (eye worm)	hypothetical protein	0.0011	0.13	0.1804
Entamoeba histolytica	cysteine proteinase, putative	0.0011	0.13	0.0712
Onchocerca volvulus		0.0017	0.2216	1
Echinococcus granulosus	serine:threonine protein kinase Chk2	0.0046	0.6872	1
Brugia malayi	Papain family cysteine protease containing protein	0.0017	0.2216	0.3565
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0009	0.0873	0.127
Echinococcus multilocularis	Peptidase C19, ubiquitin carboxyl terminal hydrolase 2	0.0038	0.5564	0.7819
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0065	1	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.006	0.9084	0.905
Echinococcus granulosus	calcium:calmodulin dependent protein kinase I	0.0046	0.6869	0.9995
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0017	0.2216	1
Brugia malayi	Papain family cysteine protease containing protein	0.0009	0.0873	0.0983
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0.2216	0.2863
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0017	0.2216	0.2863
Onchocerca volvulus	Cathepsin F homolog	0.0017	0.2216	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0017	0.2216	1
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0038	0.5564	1
Entamoeba histolytica	ubiquitin carboxyl-terminal hydrolase domain containing protein	0.0038	0.5564	0.7819
Plasmodium vivax	vivapain-2	0.0017	0.2216	1
Schistosoma mansoni	serine/threonine protein kinase	0.0046	0.6872	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0065	1	1
Echinococcus multilocularis	ubiquitin carboxyl terminal hydrolase 8	0.0038	0.5564	0.7819
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0038	0.5564	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0065	1	1
Brugia malayi	Ubiquitin carboxyl-terminal hydrolase family protein	0.0038	0.5564	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0017	0.2216	0.3224
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0017	0.2216	0.2863
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0017	0.2216	1
Brugia malayi	Papain family cysteine protease containing protein	0.0009	0.0873	0.0983
Loa Loa (eye worm)	hypothetical protein	0.0011	0.13	0.1804
Schistosoma mansoni	cathepsin F (C01 family)	0.0017	0.2216	0.3224
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0065	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0065	1	1
Leishmania major	cathepsin L-like protease	0.0065	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0065	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0065	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0017	0.2216	0.2863
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0011	0.13	0.1804

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.47 uM	Inhibition of Chk2 kinase (unknown origin)	ChEMBL.	17035018
IC50 (binding)	= 0.47 uM	Inhibition of Chk2 kinase (unknown origin)	ChEMBL.	17035018

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

PubChem: 25167107

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 503227