TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 544.678 | Formula: C29H37FN2O5S
H donors: 1 H acceptors: 3 LogP: 4.18 Rotable bonds: 6
Rule of 5 violations (Lipinski): 2
SMILES: OC[C@H](N1C[C@H](C)[C@@H](CN(CC2CCOCC2)C)Oc2c(S1(=O)=O)ccc(c2)C#Cc1ccccc1F)C
InChi: 1S/C29H37FN2O5S/c1-21-17-32(22(2)20-33)38(34,35)29-11-9-23(8-10-25-6-4-5-7-26(25)30)16-27(29)37-28(21)19-31(3)18-24-12-14-36-15-13-24/h4-7,9,11,16,21-22,24,28,33H,12-15,17-20H2,1-3H3/t21-,22+,28+/m0/s1
InChiKey: WFHCWVTWIFSLHF-PFPZSTESSA-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	glycoprotein hormones, alpha polypeptide	Starlite/ChEMBL	No references
Homo sapiens	GNAS complex locus	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)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088

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 %
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0112	0.0119	0.0119
Mycobacterium tuberculosis	Probable cytochrome P450 monooxygenase 142 Cyp142	0.012	0.0137	0.5
Echinococcus multilocularis	indoleamine 2,3 dioxygenase 2	0.478	1	1
Echinococcus multilocularis	p2X purinoceptor 4	0.1639	0.3352	0.3352
Loa Loa (eye worm)	cytochrome P450 family protein	0.0611	0.1176	0.1176
Echinococcus granulosus	cytochrome P450 2K1	0.012	0.0137	0.0137
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0088	0.0088
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0104	0.0104	0.5
Echinococcus multilocularis	p2X purinoceptor 4	0.1639	0.3352	0.3352
Mycobacterium tuberculosis	Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM)	0.012	0.0137	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	0.012	0.0137	0.5
Schistosoma mansoni	hypothetical protein	0.0414	0.076	0.076
Echinococcus granulosus	indoleamine 23 dioxygenase 2	0.478	1	1
Mycobacterium tuberculosis	Probable cytochrome P450 144 Cyp144	0.012	0.0137	0.5
Echinococcus granulosus	baculoviral IAP repeat containing protein	0.1217	0.2458	0.2458
Onchocerca volvulus		0.0414	0.076	0.1335
Echinococcus multilocularis	inhibitor of apoptosis protein	0.1217	0.2458	0.2458
Mycobacterium tuberculosis	Probable cytochrome P450 125 Cyp125	0.012	0.0137	0.5
Echinococcus multilocularis		0.012	0.0137	0.0137
Loa Loa (eye worm)	CYP4Cod1	0.0147	0.0194	0.0194
Mycobacterium tuberculosis	Possible cytochrome P450 126 Cyp126	0.012	0.0137	0.5
Brugia malayi	Cell death protein 3 precursor	0.0414	0.076	0.076
Echinococcus multilocularis	baculoviral IAP repeat containing protein	0.1217	0.2458	0.2458
Trypanosoma cruzi	cytochrome P450, putative	0.0147	0.0194	1
Schistosoma mansoni	caspase-7 (C14 family)	0.0414	0.076	0.076
Schistosoma mansoni	hypothetical protein	0.012	0.0137	0.0137
Brugia malayi	Cytochrome P450 family protein	0.0611	0.1176	0.1176
Echinococcus granulosus	p2X purinoceptor 4	0.1639	0.3352	0.3352
Echinococcus multilocularis	carboxylesterase 5A	0.0079	0.0051	0.0051
Mycobacterium tuberculosis	Probable cytochrome P450 137 Cyp137	0.012	0.0137	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 139 Cyp139	0.012	0.0137	0.5
Onchocerca volvulus	Deterin homolog	0.1217	0.2458	1
Brugia malayi	Pax transcription factor protein 2	0.0291	0.0498	0.0498
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0079	0.0051	0.0051
Schistosoma mansoni	P2X receptor subunit	0.1639	0.3352	0.3352
Schistosoma mansoni	P2X receptor subunit	0.1639	0.3352	0.3352
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0112	0.0119	0.0119
Brugia malayi	Cytochrome P450 family protein	0.0147	0.0194	0.0194
Brugia malayi	Cytochrome P450 family protein	0.012	0.0137	0.0137
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0104	0.0104	0.5
Leishmania major	cytochrome p450-like protein	0.0147	0.0194	1
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0112	0.0119	0.0119
Mycobacterium leprae	putative cytochrome p450	0.012	0.0137	0.5
Onchocerca volvulus		0.1217	0.2458	1
Echinococcus granulosus	acetylcholinesterase	0.0079	0.0051	0.0051
Mycobacterium tuberculosis	Probable cytochrome P450 123 Cyp123	0.012	0.0137	0.5
Echinococcus granulosus	apoptotic protease activating factor 1	0.0414	0.076	0.076
Brugia malayi	Inhibitor of Apoptosis domain containing protein	0.1217	0.2458	0.2458
Mycobacterium tuberculosis	Probable cytochrome P450 140 Cyp140	0.012	0.0137	0.5
Brugia malayi	Carboxylesterase family protein	0.0079	0.0051	0.0051
Brugia malayi	Carboxylesterase family protein	0.0079	0.0051	0.0051
Brugia malayi	hypothetical protein	0.0414	0.076	0.076
Toxoplasma gondii	cytochrome p450 superfamily protein	0.012	0.0137	0.5
Schistosoma mansoni	hypothetical protein	0.478	1	1
Echinococcus multilocularis	tachykinin peptides receptor 99D	0.3828	0.7986	0.7986
Echinococcus granulosus	inhibitor of apoptosis protein	0.1217	0.2458	0.2458
Loa Loa (eye worm)	cytochrome P450 family protein	0.0147	0.0194	0.0194
Trypanosoma brucei	cytochrome P450, putative	0.0147	0.0194	1
Mycobacterium tuberculosis	Probable cytochrome P450 132 Cyp132	0.012	0.0137	0.5
Loa Loa (eye worm)	indoleamine 2,3-dioxygenase	0.478	1	1
Loa Loa (eye worm)	hypothetical protein	0.0414	0.076	0.076
Mycobacterium tuberculosis	Probable cytochrome P450 130 Cyp130	0.012	0.0137	0.5
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0051	0.0051
Mycobacterium tuberculosis	Possible cytochrome P450 135A1 Cyp135A1	0.012	0.0137	0.5
Schistosoma mansoni	hypothetical protein	0.478	1	1
Mycobacterium tuberculosis	Probable cytochrome P450 124 Cyp124	0.012	0.0137	0.5
Schistosoma mansoni	cytochrome P450	0.012	0.0137	0.0137
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0147	0.0194	1
Echinococcus multilocularis	p2X purinoceptor 4	0.1639	0.3352	0.3352
Echinococcus granulosus	p2X purinoceptor 4	0.1639	0.3352	0.3352
Echinococcus granulosus	caspase 2	0.0414	0.076	0.076
Trypanosoma cruzi	cytochrome P450, putative	0.0147	0.0194	1
Mycobacterium tuberculosis	Probable cytochrome P450 143 Cyp143	0.012	0.0137	0.5
Echinococcus granulosus	p2X purinoceptor 4	0.1639	0.3352	0.3352
Schistosoma mansoni	voltage-gated potassium channel	0.0122	0.0141	0.0141
Loa Loa (eye worm)	cytochrome P450	0.012	0.0137	0.0137
Loa Loa (eye worm)	cytochrome P450 family protein	0.0147	0.0194	0.0194
Echinococcus multilocularis	apoptotic protease activating factor 1	0.0414	0.076	0.076
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0112	0.0119	0.0119
Loa Loa (eye worm)	hypothetical protein	0.1217	0.2458	0.2458
Echinococcus granulosus	tachykinin peptides receptor 99D	0.3828	0.7986	0.7986
Brugia malayi	cytochrome P450	0.012	0.0137	0.0137
Echinococcus multilocularis	caspase 2	0.0414	0.076	0.076
Echinococcus multilocularis	acetylcholinesterase	0.0079	0.0051	0.0051
Mycobacterium tuberculosis	Probable cytochrome P450 138 Cyp138	0.012	0.0137	0.5
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0051	0.0051
Schistosoma mansoni	inhibitor of apoptosis protein	0.1217	0.2458	0.2458
Echinococcus granulosus	acetylcholinesterase	0.0079	0.0051	0.0051
Loa Loa (eye worm)	pax transcription factor protein 2	0.0291	0.0498	0.0498
Mycobacterium tuberculosis	Possible cytochrome P450 135B1 Cyp135B1	0.012	0.0137	0.5
Echinococcus granulosus	carboxylesterase 5A	0.0079	0.0051	0.0051
Loa Loa (eye worm)	hypothetical protein	0.1217	0.2458	0.2458
Schistosoma mansoni	P2X receptor subunit	0.1639	0.3352	0.3352
Mycobacterium tuberculosis	Probable cytochrome P450 128 Cyp128	0.012	0.0137	0.5
Brugia malayi	Cytochrome P450 family protein	0.0147	0.0194	0.0194
Schistosoma mansoni	voltage-gated potassium channel	0.0122	0.0141	0.0141
Schistosoma mansoni	inhibitor of apoptosis (iap) domain family member	0.1217	0.2458	0.2458
Loa Loa (eye worm)	carboxylesterase	0.0079	0.0051	0.0051
Schistosoma mansoni	hypothetical protein	0.1217	0.2458	0.2458
Brugia malayi	Inhibitor of Apoptosis domain containing protein	0.1217	0.2458	0.2458
Loa Loa (eye worm)	hypothetical protein	0.0414	0.076	0.076
Loa Loa (eye worm)	acetylcholinesterase 1	0.0079	0.0051	0.0051
Mycobacterium tuberculosis	Probable cytochrome P450 141 Cyp141	0.012	0.0137	0.5
Mycobacterium tuberculosis	Cytochrome P450 121 Cyp121	0.012	0.0137	0.5
Echinococcus multilocularis	acetylcholinesterase	0.0079	0.0051	0.0051
Mycobacterium leprae	Conserved hypothetical protein	0.012	0.0137	0.5
Schistosoma mansoni	P2X receptor subunit	0.1639	0.3352	0.3352
Onchocerca volvulus	Cell death protein 3 homolog	0.0414	0.076	0.1335

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	8.9125 uM	PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	11.2202 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	25.1189 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)	28.1838 uM	PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	31.6228 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	39.8107 uM	PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of mutant isocitrate dehydrogenase 1 (IDH1): 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: CHEMBL1892590

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 1585457