TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 615.206 | Formula: C30H35ClN4O4S2
H donors: 0 H acceptors: 4 LogP: 5.94 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: COc1ccc(c2c1nc(s2)N(C(=O)c1ccc(cc1)S(=O)(=O)N1CCc2c(C1)cccc2)CCCN(C)C)C.Cl
InChi: 1S/C30H34N4O4S2.ClH/c1-21-10-15-26(38-4)27-28(21)39-30(31-27)34(18-7-17-32(2)3)29(35)23-11-13-25(14-12-23)40(36,37)33-19-16-22-8-5-6-9-24(22)20-33;/h5-6,8-15H,7,16-20H2,1-4H3;1H
InChiKey: PPTLNQZFALAMSG-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	vitamin D (1,25- dihydroxyvitamin D3) receptor	Starlite/ChEMBL	No references
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %
Brugia malayi	steroid hormone receptor	vitamin D (1,25- dihydroxyvitamin D3) receptor	427 aa	416 aa	24.5 %
Brugia malayi	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0272	0.1385	0.1385
Schistosoma mansoni	nuclear receptor	0.0272	0.1385	0.1385
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0578	0.7617	0.7617
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0578	0.7617	0.7617
Schistosoma mansoni	thyroid hormone receptor	0.0578	0.7617	0.7617
Echinococcus granulosus	ecdysone induced protein 78C	0.0578	0.7617	0.7617
Schistosoma mansoni	zinc finger protein	0.0272	0.1385	0.1385
Brugia malayi	Nuclear hormone receptor E75	0.0272	0.1385	0.075
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0578	0.7617	0.7617
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0578	0.7617	1
Onchocerca volvulus		0.0578	0.7617	1
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0272	0.1385	0.1385
Echinococcus granulosus	nuclear receptor nhr 48	0.0272	0.1385	0.1385
Schistosoma mansoni	nuclear hormone receptor	0.0272	0.1385	0.1385
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0272	0.1385	0.1385
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0578	0.7617	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0305	0.2052	0.174
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0578	0.7617	0.7617
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0272	0.1385	0.1385
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0578	0.7617	0.7617
Loa Loa (eye worm)	hypothetical protein	0.0578	0.7617	1
Loa Loa (eye worm)	Gln-2 protein	0.0446	0.494	0.5704
Brugia malayi	steroid hormone receptor	0.0578	0.7617	1
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0272	0.1385	0.075
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0272	0.1385	0.1385
Brugia malayi	Nuclear hormone receptor-like 1	0.0578	0.7617	1
Brugia malayi	tailless protein	0.0272	0.1385	0.075
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0305	0.2052	0.1071
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0578	0.7617	1
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0305	0.2052	0.2052
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0578	0.7617	0.7617
Brugia malayi	hypothetical protein	0.0272	0.1385	0.075
Echinococcus granulosus	thyroid hormone receptor alpha	0.0272	0.1385	0.1385
Schistosoma mansoni	nuclear hormone receptor	0.0272	0.1385	0.1385
Brugia malayi	nuclear hormone receptor	0.0578	0.7617	1
Brugia malayi	orphan nuclear receptor NR2E1	0.0272	0.1385	0.075
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0578	0.7617	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0578	0.7617	0.7617
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0578	0.7617	0.7617
Schistosoma mansoni	RAR-like nuclear receptor	0.0578	0.7617	0.7617
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0578	0.7617	1
Brugia malayi	nuclear receptor RXR	0.0272	0.1385	0.075
Plasmodium falciparum	glutamine synthetase, putative	0.0446	0.494	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0578	0.7617	1
Brugia malayi	ecdysone receptor	0.0272	0.1385	0.075
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0305	0.2052	0.2052
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0578	0.7617	0.7617
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0272	0.1385	0.1385
Loa Loa (eye worm)	hypothetical protein	0.0578	0.7617	1
Echinococcus multilocularis	ecdysone induced protein 78C	0.0578	0.7617	0.7617
Brugia malayi	nuclear receptor NHR-88	0.0578	0.7617	1
Loa Loa (eye worm)	hypothetical protein	0.0578	0.7617	1
Brugia malayi	Steroid receptor seven-up type 2	0.0578	0.7617	1
Schistosoma mansoni	thyroid hormone receptor	0.0578	0.7617	0.7617
Loa Loa (eye worm)	hypothetical protein	0.0305	0.2052	0.1071
Mycobacterium ulcerans	glutamine synthetase	0.0446	0.494	0.5
Onchocerca volvulus	Bile acid receptor homolog	0.0578	0.7617	1
Onchocerca volvulus	Protein ultraspiracle homolog	0.0578	0.7617	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0578	0.7617	0.7617
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0578	0.7617	0.7617
Plasmodium vivax	glutamine synthetase, putative	0.0446	0.494	0.5
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0272	0.1385	0.1385
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0578	0.7617	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0578	0.7617	0.7617
Schistosoma mansoni	retinoic acid receptor RXR	0.0578	0.7617	0.7617
Loa Loa (eye worm)	hypothetical protein	0.0305	0.2052	0.1071
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0272	0.1385	0.1385
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0272	0.1385	0.1385
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0272	0.1385	0.1385
Loa Loa (eye worm)	hypothetical protein	0.0578	0.7617	1
Loa Loa (eye worm)	hypothetical protein	0.0305	0.2052	0.1071
Brugia malayi	nuclear hormone receptor	0.0272	0.1385	0.075
Brugia malayi	nuclear hormone receptor family member odr-7	0.0272	0.1385	0.075
Schistosoma mansoni	nuclear receptor nhr-48	0.0272	0.1385	0.1385
Mycobacterium tuberculosis	Probable glutamine synthetase GlnA2 (glutamine synthase) (GS-II)	0.0446	0.494	0.5
Brugia malayi	Nuclear hormone receptor-like 1	0.0305	0.2052	0.174
Brugia malayi	Nuclear hormone receptor E75	0.0272	0.1385	0.075
Brugia malayi	ecdysteroid receptor	0.0578	0.7617	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0578	0.7617	0.7617
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0578	0.7617	1
Brugia malayi	hypothetical protein	0.0272	0.1385	0.075
Toxoplasma gondii	glutamine synthetase, type I, putative	0.0446	0.494	0.5
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0305	0.2052	0.2052
Loa Loa (eye worm)	hypothetical protein	0.0578	0.7617	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0578	0.7617	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0578	0.7617	0.7617
Loa Loa (eye worm)	steroid hormone receptor	0.0578	0.7617	1
Brugia malayi	nuclear receptor RXR	0.0305	0.2052	0.174
Onchocerca volvulus	Glutamine synthetase homolog	0.0446	0.494	0.5704
Brugia malayi	hypothetical protein	0.0305	0.2052	0.174
Echinococcus multilocularis	nuclear receptor nhr 48	0.0272	0.1385	0.1385
Echinococcus multilocularis	FTZ F1 alpha	0.0578	0.7617	0.7617
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0578	0.7617	1
Brugia malayi	nuclear receptor NHR-67	0.0272	0.1385	0.075
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0578	0.7617	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.0578	0.7617	1
Schistosoma mansoni	nuclear hormone receptor	0.0578	0.7617	0.7617
Brugia malayi	hypothetical protein	0.0305	0.2052	0.174
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0578	0.7617	0.7617
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0272	0.1385	0.075
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0578	0.7617	1
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0578	0.7617	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0578	0.7617	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0272	0.1385	0.1385
Schistosoma mansoni	coup transcription factor	0.0578	0.7617	0.7617
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0578	0.7617	0.7617
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0578	0.7617	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0578	0.7617	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0578	0.7617	1
Loa Loa (eye worm)	hypothetical protein	0.0578	0.7617	1
Mycobacterium ulcerans	glutamine synthetase GlnA1	0.0446	0.494	0.5
Loa Loa (eye worm)	hypothetical protein	0.0305	0.2052	0.1071
Schistosoma mansoni	nuclear receptor	0.0272	0.1385	0.1385
Echinococcus granulosus	FTZ F1 alpha	0.0578	0.7617	0.7617
Brugia malayi	nuclear receptor NHR-88	0.0272	0.1385	0.075
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0578	0.7617	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0578	0.7617	1
Loa Loa (eye worm)	hypothetical protein	0.0578	0.7617	1
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0578	0.7617	1
Loa Loa (eye worm)	hypothetical protein	0.0305	0.2052	0.1071
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0578	0.7617	0.7617
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0578	0.7617	0.7617
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0578	0.7617	0.7617
Loa Loa (eye worm)	hypothetical protein	0.0578	0.7617	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0305	0.2052	0.2052
Mycobacterium leprae	PROBABLE GLUTAMINE SYNTHETASE GLNA2 (GLUTAMINE SYNTHASE) (GS-II)	0.0446	0.494	0.5
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0578	0.7617	0.7617
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0578	0.7617	0.7617
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0578	0.7617	1
Brugia malayi	conserved hypotetical protein	0.0272	0.1385	0.075

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 1.476 um	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compounds Cytotoxic to BJ-TERT RAS-Independent Fibroblast. (Class of assay: confirmatory) [Related pubchem assays: 1674 (Project Summary), 1554 (Primary HTS)]	ChEMBL.	No reference
EC50 (functional)	= 2.133 um	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compounds Cytotoxic to BJ-TERT-LT-ST RAS-Independent Fibroblast. (Class of assay: confirmatory) [Related pubchem assays: 1674 (Project Summary), 1554 (Primary HTS)]	ChEMBL.	No reference
EC50 (functional)	= 5.648 um	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Compounds Cytotoxic to BJeLR RAS-Dependent Fibroblast. (Class of assay: confirmatory) [Related pubchem assays: 1674 (Project Summary), 1554 (Primary HTS)]	ChEMBL.	No reference
IC50 (binding)	69.52 uM	PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	3.9811 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	4.6109 uM	PubChem BioAssay. qHTS for Inhibitors of TGF-b: Confirmation of Cherry Picks. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	5.0119 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	5.1735 uM	PubChem BioAssay. qHTS for Inhibitors of TGF-b: CCL64 Cells Orthogonal Assay for Cherry Picks. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	6.3096 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	7.0795 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	ChEMBL.	No reference
Potency (functional)	7.3078 uM	PubChem BioAssay. qHTS for Inhibitors of TGF-b: Hit Validation in HepG2 Cells using COP promoter. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	15.8489 uM	PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855]	ChEMBL.	No reference
Potency (functional)	16.3601 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	22.3872 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	22.3872 uM	PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory)	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)	29.0929 uM	PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	63.0957 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	ChEMBL.	No reference
Potency (functional)	79.4328 uM	PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	79.4328 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23

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: CHEMBL1564519

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 1408115