TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 621.597 | Formula: C34H38Cl2N4O3
H donors: 1 H acceptors: 2 LogP: 6.84 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: CCOc1cc(ccc1C1=N[C@@]([C@@](N1C(=O)N1CCNC(=O)C1)(C)c1ccc(cc1)Cl)(C)c1ccc(cc1)Cl)C(C)(C)C
InChi: 1S/C34H38Cl2N4O3/c1-7-43-28-20-24(32(2,3)4)12-17-27(28)30-38-33(5,22-8-13-25(35)14-9-22)34(6,23-10-15-26(36)16-11-23)40(30)31(42)39-19-18-37-29(41)21-39/h8-17,20H,7,18-19,21H2,1-6H3,(H,37,41)/t33-,34+/m0/s1
InChiKey: ZZRODNWWALHZAJ-SZAHLOSFSA-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
Chlamydia trachomatis	DNA topoisomerase I	0.0013	0.0089	0.5
Schistosoma mansoni	vesicular amine transporter	0.0031	0.0416	0.0585
Echinococcus multilocularis	Immunoglobulin	0.0031	0.0416	0.0911
Schistosoma mansoni	hypothetical protein	0.0127	0.2184	0.3068
Schistosoma mansoni	serine/threonine protein kinase	0.0128	0.2202	0.3093
Echinococcus multilocularis	Upstream activation factor subunit UAF30	0.0013	0.0089	0.0194
Schistosoma mansoni	brg-1 associated factor	0.0013	0.0089	0.0125
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0416	0.0603
Echinococcus granulosus	serine:threonine protein kinase MARK2	0.0128	0.2202	0.2202
Schistosoma mansoni	cell adhesion molecule	0.0031	0.0416	0.0585
Echinococcus granulosus	neuroglian	0.0035	0.0489	0.0489
Schistosoma mansoni	serine/threonine kinase	0.0395	0.712	1
Loa Loa (eye worm)	brahma associated protein	0.0013	0.0089	0.0128
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0489	0.0708
Echinococcus granulosus	Immunoglobulin	0.0031	0.0416	0.0416
Echinococcus multilocularis	SWI:SNF matrix associated	0.0013	0.0089	0.0194
Echinococcus multilocularis	SWI:SNF matrix associated	0.0013	0.0089	0.0194
Schistosoma mansoni	nephrin	0.0035	0.0489	0.0686
Schistosoma mansoni	hypothetical protein	0.0068	0.1097	0.154
Loa Loa (eye worm)	hypothetical protein	0.0127	0.2184	0.3163
Echinococcus multilocularis	hypothetical protein	0.0127	0.2184	0.4779
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0013	0.0089	1
Schistosoma mansoni	hypothetical protein	0.0013	0.0089	0.0125
Echinococcus multilocularis	maternal embryonic leucine zipper kinase	0.0256	0.4571	1
Leishmania major	mitogen-activated protein kinase, putative,map kinase-like protein	0.0013	0.0084	0.5
Brugia malayi	brahma associated protein 60 kDa	0.0013	0.0089	0.0128
Schistosoma mansoni	serine/threonine protein kinase	0.0128	0.2202	0.3093
Schistosoma mansoni	Neurotrimin precursor (hNT)	0.0031	0.0416	0.0585
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0031	0.0416	0.0603
Echinococcus granulosus	defective proboscis extension response	0.0031	0.0416	0.0416
Entamoeba histolytica	protein kinase domain containing protein	0.0013	0.0084	1
Echinococcus multilocularis	roundabout 2	0.0035	0.0489	0.1069
Brugia malayi	SWIB/MDM2 domain containing protein	0.0013	0.0089	0.0128
Echinococcus granulosus	serine:threonine protein kinase haspin	0.0068	0.1097	0.1097
Schistosoma mansoni	serine/threonine protein kinase	0.0013	0.0084	0.0117
Echinococcus multilocularis	SWI:SNF matrix associated	0.0013	0.0089	0.0194
Echinococcus granulosus	Upstream activation factor subunit UAF30	0.0013	0.0089	0.0089
Schistosoma mansoni	serine/threonine protein kinase	0.0128	0.2202	0.3093
Echinococcus multilocularis	serine:threonine protein kinase haspin	0.0068	0.1097	0.2399
Echinococcus granulosus	Cell division cycle 2 protein kinase	0.0013	0.0084	0.0084
Giardia lamblia	Kinase, CAMK CAMKL	0.0013	0.0084	0.5
Trypanosoma brucei	protein kinase, putative	0.0013	0.0084	0.5
Trypanosoma cruzi	Mitogen-activated protein kinase 10, putative	0.0013	0.0084	0.5
Giardia lamblia	Kinase, CAMK CAMKL	0.0013	0.0084	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0128	0.2202	0.3093
Schistosoma mansoni	defective proboscis extension response (dpr)-related	0.0031	0.0416	0.0585
Loa Loa (eye worm)	haspin protein kinase	0.0068	0.1097	0.1588
Echinococcus granulosus	mitogen activated protein kinase 15	0.0013	0.0084	0.0084
Trichomonas vaginalis	conserved hypothetical protein	0.0013	0.0089	0.0007
Brugia malayi	hypothetical protein	0.0068	0.1097	0.1588
Chlamydia trachomatis	SWIB complex protein	0.0013	0.0089	0.5
Echinococcus multilocularis	serine:threonine protein kinase NLK	0.0013	0.0084	0.0183
Brugia malayi	brahma associated protein 60 kDa	0.0013	0.0089	0.0128
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0489	0.0708
Schistosoma mansoni	hypothetical protein	0.0013	0.0089	0.0125
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0416	0.0603
Onchocerca volvulus		0.0013	0.0089	1
Echinococcus multilocularis	neuroglian	0.0035	0.0489	0.1069
Toxoplasma gondii	DNA topoisomerase domain-containing protein	0.0013	0.0089	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0256	0.4571	0.6579
Echinococcus granulosus	twitchin	0.0036	0.0506	0.0506
Trypanosoma cruzi	Mitogen-activated protein kinase 10, putative	0.0013	0.0084	0.5
Echinococcus granulosus	serine:threonine protein kinase NLK	0.0013	0.0084	0.0084
Echinococcus granulosus	roundabout 2	0.0035	0.0489	0.0489
Brugia malayi	Fibronectin type III domain containing protein	0.0031	0.0416	0.0603
Loa Loa (eye worm)	CMGC/CDK/CRK7 protein kinase	0.0013	0.0084	0.0121
Brugia malayi	hypothetical protein	0.0031	0.0416	0.0603
Brugia malayi	GSG2	0.0068	0.1097	0.1588
Trypanosoma cruzi	serine/threonine protein kinase, putative	0.0013	0.0084	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0383	0.6905	1
Echinococcus granulosus	serine:threonine protein kinase haspin	0.0068	0.1097	0.1097
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0013	0.0089	1
Brugia malayi	Kinase associated domain 1 family protein	0.0127	0.2184	0.3163
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0035	0.0494	0.0715
Echinococcus multilocularis	Cell division cycle 2 protein kinase	0.0013	0.0084	0.0183
Toxoplasma gondii	SWIB/MDM2 domain-containing protein	0.0013	0.0089	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0256	0.4571	0.6579
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0416	0.0603
Brugia malayi	Protein kinase domain containing protein	0.0383	0.6905	1
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0031	0.0416	0.0416
Loa Loa (eye worm)	CAMK/CAMKL/MELK protein kinase	0.0383	0.6905	1
Echinococcus multilocularis	hypothetical protein	0.0012	0.0066	0.0144
Brugia malayi	Protein kinase domain containing protein	0.0013	0.0084	0.0121
Schistosoma mansoni	hypothetical protein	0.0012	0.0066	0.0093
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0416	0.0603
Loa Loa (eye worm)	AGC/PDK1 protein kinase	0.0013	0.0084	0.0121
Schistosoma mansoni	serine/threonine protein kinase	0.0128	0.2202	0.3093
Echinococcus granulosus	cyclin dependent kinase 9	0.0013	0.0084	0.0084
Echinococcus granulosus	serine:threonine protein kinase MARK2	0.0128	0.2202	0.2202
Echinococcus granulosus	calcium activated potassium channel	0.0128	0.2202	0.2202
Plasmodium vivax	hypothetical protein, conserved	0.0013	0.0089	1
Loa Loa (eye worm)	haspin protein kinase	0.0068	0.1097	0.1588
Echinococcus multilocularis	serine:threonine protein kinase MARK2	0.0128	0.2202	0.4817
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0416	0.0603
Schistosoma mansoni	protein kinase	0.0013	0.0084	0.0117
Loa Loa (eye worm)	haspin protein kinase	0.0069	0.1114	0.1614
Echinococcus granulosus	SWI:SNF matrix associated	0.0013	0.0089	0.0089
Echinococcus granulosus	maternal embryonic leucine zipper kinase	0.0256	0.4571	0.4571
Entamoeba histolytica	cell division protein kinase 2, putative	0.0013	0.0084	1
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0416	0.0603
Echinococcus granulosus	serine:threonine protein kinase haspin	0.0068	0.1097	0.1097
Leishmania major	serine/threonine kinase-like protein, putative	0.0013	0.0084	0.5
Plasmodium vivax	SWIB/MDM2 domain-containing protein, putative	0.0013	0.0089	1
Brugia malayi	Cell division protein kinase 2	0.0013	0.0084	0.0121
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0416	0.0603
Echinococcus granulosus	Pfam-B_8186 domain containing protein	0.0012	0.0066	0.0066
Echinococcus multilocularis	basement membrane specific heparan sulfate	0.0031	0.0416	0.0911
Loa Loa (eye worm)	SWIB/MDM2 domain-containing protein	0.0013	0.0089	0.0128
Brugia malayi	cyclin-dependent kinase 7 homolog	0.0013	0.0084	0.0121
Schistosoma mansoni	hypothetical protein	0.0127	0.2184	0.3068
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0035	0.0494	0.0715
Trypanosoma brucei	Mitogen-activated protein kinase 10, putative	0.0013	0.0084	0.5
Echinococcus multilocularis	Immunoglobulin	0.0031	0.0416	0.0911
Echinococcus multilocularis	serine:threonine protein kinase haspin	0.0068	0.1097	0.2399
Echinococcus multilocularis	calcium activated potassium channel	0.0128	0.2202	0.4817
Echinococcus multilocularis	serine:threonine protein kinase MARK2	0.0128	0.2202	0.4817
Echinococcus multilocularis	cyclin dependent kinase 9	0.0013	0.0084	0.0183
Schistosoma mansoni	hypothetical protein	0.0013	0.0089	0.0125
Giardia lamblia	Kinase, CAMK CAMKL	0.0013	0.0084	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.052 uM	Inhibition of N-terminal human recombinant MDM2 assessed as inhibition of protein interaction with p53 by HTRF assay	ChEMBL.	24900694
IC50 (functional)	= 7.6 uM	Cytotoxicity against human SJSA1 cells expressing wild type p53 assessed as cell viability after 5 days by MTT assay	ChEMBL.	24900694
IC50 (functional)	> 30 uM	Cytotoxicity against human SW480 cells expressing p53 mutant assessed as cell viability after 5 days by MTT assay	ChEMBL.	24900694

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	24900694

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: CHEMBL2386168

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 1782563