TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 631.128 | Formula: C33H38ClF3N4O3
H donors: 2 H acceptors: 3 LogP: 5.06 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: O=C(C[C@H]1C[C@H](C(=O)N(C(C)C)C(C)C)[C@@]2(N(C1=O)CCc1c2[nH]c2c1cc(cc2)Cl)C)NCc1cccc(c1)C(F)(F)F
InChi: 1S/C33H38ClF3N4O3/c1-18(2)41(19(3)4)31(44)26-14-21(15-28(42)38-17-20-7-6-8-22(13-20)33(35,36)37)30(43)40-12-11-24-25-16-23(34)9-10-27(25)39-29(24)32(26,40)5/h6-10,13,16,18-19,21,26,39H,11-12,14-15,17H2,1-5H3,(H,38,42)/t21-,26-,32+/m1/s1
InChiKey: DGDOVMBONIKTSR-PALIENCWSA-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	tumor susceptibility 101	Starlite/ChEMBL	No references
Homo sapiens	glycoprotein hormones, alpha polypeptide	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Candida albicans	weak similarity to S. cerevisiae STP22 putative ubiquitin receptor, and to mouse tumor susceiptibility protein TSG101	Get druggable targets OG5_128950	All targets in OG5_128950
Echinococcus multilocularis	tumor susceptibility gene 101 protein	Get druggable targets OG5_128950	All targets in OG5_128950
Schistosoma japonicum	ko:K01931 tumor suppressor protein 101 [EC:6.3.2.19], putative	Get druggable targets OG5_128950	All targets in OG5_128950
Echinococcus granulosus	tumor susceptibility gene 101 protein	Get druggable targets OG5_128950	All targets in OG5_128950
Entamoeba histolytica	tumor susceptibility gene 101 protein, putative	Get druggable targets OG5_128950	All targets in OG5_128950
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128950	All targets in OG5_128950
Schistosoma mansoni	tsg101-related	Get druggable targets OG5_128950	All targets in OG5_128950
Schistosoma mansoni	tsg101-related	Get druggable targets OG5_128950	All targets in OG5_128950
Schistosoma japonicum	Conserved hypothetical protein	Get druggable targets OG5_128950	All targets in OG5_128950
Brugia malayi	hypothetical protein	Get druggable targets OG5_128950	All targets in OG5_128950
Schistosoma mansoni	tsg101-related	Get druggable targets OG5_128950	All targets in OG5_128950
Schistosoma japonicum	Tumor susceptibility gene 101 protein, putative	Get druggable targets OG5_128950	All targets in OG5_128950
Candida albicans	weak similarity to S. cerevisiae STP22 putative ubiquitin receptor, and to mouse tumor susceiptibility protein TSG101	Get druggable targets OG5_128950	All targets in OG5_128950

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Toxoplasma gondii	intraflagellar transport protein 172, putative	glycoprotein hormones, alpha polypeptide	116 aa	94 aa	26.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0038	0.0965	0.0919
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.0038	0.0965	0.5476
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.1211	0.1848
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0033	0.0802	0.1225
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0038	0.098	0.1496
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0162	0.5128	1
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0038	0.0965	0.0803
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.001	0.0035	0.0053
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0866	0.109
Brugia malayi	Pre-SET motif family protein	0.0238	0.7663	1
Onchocerca volvulus		0.0035	0.0866	0.0181
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0038	0.0965	0.0803
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0038	0.098	0.124
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.1211	0.1848
Schistosoma mansoni	inositol monophosphatase	0.0038	0.0965	0.1473
Loa Loa (eye worm)	hypothetical protein	0.0084	0.2515	0.3252
Loa Loa (eye worm)	hypothetical protein	0.012	0.3734	0.4849
Brugia malayi	Calcitonin receptor-like protein seb-1	0.012	0.3734	0.4849
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.1211	0.1848
Loa Loa (eye worm)	inositol-1	0.0038	0.0965	0.122
Echinococcus granulosus	TGF beta signal transducer SmadC	0.001	0.0035	0.0053
Toxoplasma gondii	hypothetical protein	0.005	0.1366	0.6213
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0308	1	1
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0011	0.0062	0.0094
Echinococcus granulosus	geminin	0.0205	0.6551	1
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0038	0.0965	0.0384
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.012	0.3734	0.4849
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.1211	0.1542
Schistosoma mansoni	Smad4	0.001	0.0035	0.0053
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.4529	0.5891
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.1211	0.1848
Schistosoma mansoni	smad1 5 8 and	0.001	0.0035	0.0053
Loa Loa (eye worm)	hypothetical protein	0.0038	0.098	0.124
Echinococcus multilocularis	cpg binding protein	0.0032	0.0779	0.1189
Echinococcus granulosus	GPCR family 2	0.0038	0.098	0.1496
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0038	0.098	0.124
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.1211	0.1848
Schistosoma mansoni	hypothetical protein	0.0038	0.098	0.1496
Schistosoma mansoni	smad	0.001	0.0035	0.0053
Loa Loa (eye worm)	hypothetical protein	0.0082	0.2459	0.3178
Echinococcus granulosus	histone lysine methyltransferase setb	0.0035	0.0866	0.1322
Echinococcus granulosus	smad	0.001	0.0035	0.0053
Echinococcus granulosus	Smad4	0.001	0.0035	0.0053
Echinococcus multilocularis	inositol monophosphatase 1	0.0038	0.0965	0.1473
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0059	0.1671	1
Echinococcus granulosus	inositol monophosphatase 1	0.0038	0.0965	0.1473
Trypanosoma brucei	Vps23 core domain containing protein, putative	0.0027	0.0604	0.0436
Mycobacterium ulcerans	hypothetical protein	0.0162	0.5128	1
Brugia malayi	Pre-SET motif family protein	0.0035	0.0866	0.109
Schistosoma mansoni	smad1 5 8 and	0.001	0.0035	0.0053
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0035	0.0866	0.1322
Echinococcus granulosus	tumor susceptibility gene 101 protein	0.0084	0.2515	0.3839
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0146	0.4578	0.4481
Schistosoma mansoni	cpg binding protein	0.0032	0.0779	0.1189
Schistosoma mansoni	cpg binding protein	0.0032	0.0779	0.1189
Schistosoma mansoni	tsg101-related	0.007	0.2045	0.3122
Echinococcus multilocularis	GPCR, family 2	0.0038	0.098	0.1496
Echinococcus granulosus	mothers against decapentaplegic 5	0.001	0.0035	0.0053
Schistosoma mansoni	inositol monophosphatase	0.0038	0.0965	0.1473
Echinococcus multilocularis	smad	0.001	0.0035	0.0053
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0011	0.0062	0.0094
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0146	0.4578	0.4481
Brugia malayi	latrophilin 2 splice variant baaae	0.0082	0.2459	0.3178
Echinococcus multilocularis	Smad4	0.001	0.0035	0.0053
Brugia malayi	CXXC zinc finger family protein	0.003	0.0721	0.09
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0146	0.4578	0.4229
Schistosoma mansoni	hypothetical protein	0.0205	0.6551	1
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.001	0.0035	0.0053
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0043	0.1153	0.0995
Echinococcus multilocularis	mothers against decapentaplegic 5	0.001	0.0035	0.0053
Schistosoma mansoni	hypothetical protein	0.0038	0.098	0.1496
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0308	1	1
Schistosoma mansoni	hypothetical protein	0.0205	0.6551	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0038	0.098	0.1496
Onchocerca volvulus		0.0271	0.8759	1
Trichomonas vaginalis	inositol monophosphatase, putative	0.0038	0.0965	0.0919
Echinococcus multilocularis	tumor susceptibility gene 101 protein	0.0084	0.2515	0.3839
Entamoeba histolytica	tumor susceptibility gene 101 protein, putative	0.0057	0.1617	1
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0035	0.0866	0.1322
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0308	1	1
Loa Loa (eye worm)	histone methyltransferase	0.0011	0.0062	0.0036
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.1211	0.1848
Schistosoma mansoni	hypothetical protein	0.0038	0.098	0.1496
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0038	0.098	0.1496
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0038	0.098	0.1496
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0035	0.0866	0.1322
Schistosoma mansoni	tsg101-related	0.007	0.2045	0.3122
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0038	0.0965	0.0919
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0053	0.147	0.1317
Loa Loa (eye worm)	CXXC zinc finger family protein	0.003	0.0721	0.09
Schistosoma mansoni	tsg101-related	0.0057	0.1617	0.2468
Plasmodium vivax	SET domain protein, putative	0.0035	0.0866	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.1211	0.1848
Trichomonas vaginalis	set domain proteins, putative	0.0271	0.8759	1
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0035	0.0866	0.1322
Brugia malayi	Latrophilin receptor protein 2	0.0038	0.098	0.124
Trypanosoma cruzi	Vps23 core domain containing protein, putative	0.0027	0.0604	0.0436
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.4529	0.5891
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0035	0.0866	0.1322
Schistosoma mansoni	hypothetical protein	0.0082	0.2459	0.3754
Echinococcus multilocularis	geminin	0.0205	0.6551	1
Brugia malayi	Inositol-1	0.0038	0.0965	0.122
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0043	0.1153	0.0995
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.012	0.3734	0.4849
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0038	0.0965	0.1225
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0035	0.0866	0.1322
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.1211	0.1542
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0043	0.1153	0.0995
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0038	0.0965	0.0803
Schistosoma mansoni	smad1 5 8 and	0.001	0.0035	0.0053
Schistosoma mansoni	hypothetical protein	0.0038	0.098	0.1496
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0038	0.0965	0.5
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0066	0.1901	0.2902
Brugia malayi	F/Y-rich N-terminus family protein	0.0011	0.0058	0.0031
Mycobacterium leprae	possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ).	0.0034	0.0833	0.5
Trichomonas vaginalis	hypothetical protein	0.0041	0.1074	0.1047
Echinococcus granulosus	cpg binding protein	0.0032	0.0779	0.1189
Brugia malayi	MH2 domain containing protein	0.0144	0.4529	0.5891
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0043	0.1153	0.0995
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0238	0.7663	1
Schistosoma mansoni	cpg binding protein	0.003	0.0721	0.1101
Brugia malayi	hypothetical protein	0.0084	0.2515	0.3252

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.8913 uM	PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	14.1254 uM	PUBCHEM_BIOASSAY: qHTS Assay for Iinhibitors of HIV-1 Budding by Blocking the Interaction of PTAP/TSG101. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485342, AID485388]	ChEMBL.	No reference
Potency (functional)	23.0999 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	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)	31.6228 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402]	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	44.6684 uM	PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	56.2341 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636]	ChEMBL.	No reference
Potency (functional)	79.4328 uM	PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	398.1072 uM	PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (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: CHEMBL1736101

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 1556974