TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 625.638 | Formula: C23H15BrClIN2O4
H donors: 2 H acceptors: 4 LogP: 5.32 Rotable bonds: 4
Rule of 5 violations (Lipinski): 2
SMILES: Ic1ccc2c(c1)C(=O)N([C@@H](c1ccc(cc1)Br)C(=O)O)[C@H](C(=O)N2)c1ccc(cc1)Cl
InChi: 1S/C23H15BrClIN2O4/c24-14-5-1-13(2-6-14)20(23(31)32)28-19(12-3-7-15(25)8-4-12)21(29)27-18-10-9-16(26)11-17(18)22(28)30/h1-11,19-20H,(H,27,29)(H,31,32)/t19-,20-/m0/s1
InChiKey: KSVJAWNTFXKRKY-PMACEKPBSA-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	MDM2 proto-oncogene, E3 ubiquitin protein ligase	Starlite/ChEMBL	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
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0704	0.4547	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0704	0.4547	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0381	0.1824	0.1414
Loa Loa (eye worm)	fibroinase	0.0704	0.4547	0.4547
Schistosoma mansoni	cathepsin F (C01 family)	0.0484	0.269	0.269
Echinococcus granulosus	cathepsin b	0.1352	1	1
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0275	0.0935	0.0935
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0704	0.4547	0.4547
Brugia malayi	Papain family cysteine protease containing protein	0.0381	0.1824	0.1824
Brugia malayi	cathepsin F-like cysteine proteinase	0.0221	0.0477	0.0477
Brugia malayi	Papain family cysteine protease containing protein	0.0381	0.1824	0.1824
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1352	1	1
Brugia malayi	Cathepsin L-like precursor	0.0704	0.4547	0.4547
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1352	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0704	0.4547	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.1352	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0704	0.4547	1
Loa Loa (eye worm)	carbonic anhydrase 3	0.0275	0.0935	0.0935
Onchocerca volvulus		0.0704	0.4547	1
Trypanosoma cruzi	cysteine protease, putative	0.0381	0.1824	0.1414
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0704	0.4547	1
Plasmodium vivax	vivapain-2	0.0704	0.4547	1
Giardia lamblia	Cathepsin B precursor	0.0529	0.307	0.5
Plasmodium vivax	vivapain-3	0.0381	0.1824	0.3309
Brugia malayi	Cathepsin L-like precursor	0.0704	0.4547	0.4547
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0529	0.307	0.307
Onchocerca volvulus		0.0704	0.4547	1
Onchocerca volvulus		0.0704	0.4547	1
Leishmania major	cathepsin L-like protease	0.0704	0.4547	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0704	0.4547	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0704	0.4547	1
Echinococcus granulosus	carbonic anhydrase II	0.0275	0.0935	0.0935
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0704	0.4547	0.4547
Trypanosoma cruzi	cysteine peptidase, putative	0.0704	0.4547	0.4274
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0529	0.307	0.5909
Echinococcus granulosus	cathepsin b	0.1352	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0704	0.4547	1
Loa Loa (eye worm)	hypothetical protein	0.0221	0.0477	0.0477
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0484	0.269	0.3182
Onchocerca volvulus	Cathepsin F homolog	0.0704	0.4547	1
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0275	0.0935	0.0481
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0704	0.4547	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0704	0.4547	0.4274
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0704	0.4547	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0704	0.4547	1
Giardia lamblia	Cathepsin B precursor	0.0529	0.307	0.5
Leishmania major	cysteine peptidase A (CPA)	0.0704	0.4547	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0704	0.4547	1
Echinococcus granulosus	cathepsin L cysteine protease	0.0381	0.1824	0.1824
Brugia malayi	Cathepsin L-like precursor	0.0704	0.4547	0.4547
Loa Loa (eye worm)	hypothetical protein	0.0484	0.269	0.269
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0704	0.4547	1
Plasmodium vivax	vivapain-1	0.0381	0.1824	0.3309
Giardia lamblia	Cathepsin B precursor	0.0529	0.307	0.5
Trypanosoma cruzi	cysteine peptidase, putative	0.0381	0.1824	0.1414
Loa Loa (eye worm)	ctsf protein	0.0704	0.4547	0.4547
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0529	0.307	0.5909
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0275	0.0935	0.0935
Echinococcus multilocularis	cathepsin L cysteine protease	0.0704	0.4547	0.4547
Brugia malayi	Cathepsin L-like precursor	0.0484	0.269	0.269
Schistosoma mansoni	cathepsin F (C01 family)	0.0704	0.4547	0.4547
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0484	0.269	0.2324
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0704	0.4547	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0704	0.4547	1
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0275	0.0935	0.0935
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0381	0.1824	0.1824
Loa Loa (eye worm)	hypothetical protein	0.0704	0.4547	0.4547
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0704	0.4547	1
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0275	0.0935	0.0481
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0704	0.4547	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0275	0.0935	0.0935
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1352	1	1
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0381	0.1824	0.1414
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0704	0.4547	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0704	0.4547	1
Leishmania major	cathepsin L-like protease	0.0704	0.4547	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0704	0.4547	1
Brugia malayi	Cathepsin L-like precursor	0.0704	0.4547	0.4547
Loa Loa (eye worm)	cysteine protease	0.0704	0.4547	0.4547
Onchocerca volvulus	Cathepsin L homolog	0.0704	0.4547	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0704	0.4547	1
Brugia malayi	Cathepsin L-like precursor	0.0704	0.4547	0.4547
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0484	0.269	0.3182
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0704	0.4547	1
Loa Loa (eye worm)	hypothetical protein	0.1352	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0704	0.4547	0.4547
Trypanosoma cruzi	cysteine proteinase, putative	0.0381	0.1824	0.1414
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0704	0.4547	1
Echinococcus multilocularis	cathepsin b	0.1352	1	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0704	0.4547	0.4274
Echinococcus multilocularis	cathepsin b	0.1352	1	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0381	0.1824	0.1824
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.1352	1	1
Echinococcus granulosus	cathepsin L	0.0381	0.1824	0.1824
Echinococcus multilocularis	carbonic anhydrase II	0.0275	0.0935	0.0935
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0221	0.0477	0.0477
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0529	0.307	0.2723
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0704	0.4547	1
Loa Loa (eye worm)	hypothetical protein	0.0484	0.269	0.269
Plasmodium vivax	unspecified product	0.0381	0.1824	0.3309
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0704	0.4547	0.4547
Toxoplasma gondii	cathepsin CPL	0.0704	0.4547	1
Echinococcus granulosus	cathepsin l1	0.0704	0.4547	0.4547
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0381	0.1824	0.246
Onchocerca volvulus		0.0704	0.4547	1
Plasmodium falciparum	cysteine proteinase falcipain 1	0.0381	0.1824	0.401
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0704	0.4547	0.4547
Onchocerca volvulus	Cathepsin L homolog	0.0704	0.4547	1
Plasmodium vivax	vivapain-2	0.0704	0.4547	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0704	0.4547	1
Echinococcus granulosus	cathepsin l1	0.0484	0.269	0.269
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0275	0.0935	0.0935
Echinococcus granulosus	cysteine protease	0.0381	0.1824	0.1824
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0381	0.1824	0.246
Leishmania major	cathepsin L-like protease	0.0704	0.4547	1
Brugia malayi	Papain family cysteine protease containing protein	0.0704	0.4547	0.4547
Loa Loa (eye worm)	cathepsin B	0.0529	0.307	0.307
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0704	0.4547	1
Leishmania major	cathepsin L-like protease	0.0704	0.4547	1
Loa Loa (eye worm)	hypothetical protein	0.0221	0.0477	0.0477
Echinococcus multilocularis	cathepsin L cysteine protease	0.0704	0.4547	0.4547
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0704	0.4547	0.4547
Schistosoma mansoni	cathepsin s	0.0221	0.0477	0.0477
Onchocerca volvulus		0.0704	0.4547	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0704	0.4547	1
Brugia malayi	cathepsin L-like precursor	0.0484	0.269	0.269
Entamoeba histolytica	cysteine proteinase, putative	0.0704	0.4547	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0484	0.269	0.269
Entamoeba histolytica	cysteine proteinase, putative	0.0484	0.269	0.3182
Trypanosoma cruzi	cysteine peptidase, putative	0.0704	0.4547	0.4274
Brugia malayi	Cathepsin L-like precursor	0.0704	0.4547	0.4547
Entamoeba histolytica	cysteine proteinase, putative	0.0704	0.4547	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0704	0.4547	1
Onchocerca volvulus		0.0704	0.4547	1
Leishmania major	cathepsin L-like protease	0.0704	0.4547	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0704	0.4547	0.4274
Loa Loa (eye worm)	hypothetical protein	0.0221	0.0477	0.0477
Leishmania major	cathepsin L-like protease	0.0704	0.4547	1
Leishmania major	cathepsin L-like protease	0.0704	0.4547	1
Echinococcus multilocularis	cathepsin L	0.0381	0.1824	0.1824
Onchocerca volvulus		0.0704	0.4547	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0704	0.4547	1
Echinococcus multilocularis	cysteine protease	0.0704	0.4547	0.4547
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0704	0.4547	1
Echinococcus multilocularis	cysteine protease	0.0704	0.4547	0.4547
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0704	0.4547	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0704	0.4547	1
Loa Loa (eye worm)	hypothetical protein	0.0484	0.269	0.269
Brugia malayi	cathepsin L-like cysteine proteinase, identical	0.0221	0.0477	0.0477
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0704	0.4547	1
Brugia malayi	Cathepsin L-like precursor	0.0221	0.0477	0.0477
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0704	0.4547	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0529	0.307	0.4575
Entamoeba histolytica	cysteine protease, putative	0.0704	0.4547	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0704	0.4547	1
Leishmania major	cathepsin L-like protease	0.0704	0.4547	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0704	0.4547	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0704	0.4547	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0704	0.4547	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0381	0.1824	0.1824
Brugia malayi	Cathepsin L-like precursor	0.0484	0.269	0.269
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0704	0.4547	0.4547
Toxoplasma gondii	cathepsin B	0.0529	0.307	0.675
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0704	0.4547	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.62 uM	Inhibition of p53-binding to HDM2 (human MDM2) by fluorescence polarization peptide displacement assay	ChEMBL.	15664854
IC50 (binding)	= 0.62 uM	Inhibition of p53-binding to HDM2 (human MDM2) by fluorescence polarization peptide displacement assay	ChEMBL.	15664854
Kd	= 0.083 uM	Dissociation constant of the compound was determined; (by measuring difference in protein melting temperature)	ChEMBL.	15664854

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

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 318134