TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 632.533 | Formula: C34H31Cl2N3O5
H donors: 0 H acceptors: 4 LogP: 6.02 Rotable bonds: 6
Rule of 5 violations (Lipinski): 2
SMILES: COc1ccc(cc1)N1C(=O)N2[C@](C1=O)(Cc1ccc(cc1)Cl)[C@@H]1[C@H]([C@H]2c2ccc(cc2)Cl)C(=O)N(C1=O)C1CCCCC1
InChi: 1S/C34H31Cl2N3O5/c1-44-26-17-15-25(16-18-26)38-32(42)34(19-20-7-11-22(35)12-8-20)28-27(30(40)37(31(28)41)24-5-3-2-4-6-24)29(39(34)33(38)43)21-9-13-23(36)14-10-21/h7-18,24,27-29H,2-6,19H2,1H3/t27-,28-,29-,34-/m1/s1
InChiKey: CIQTVJKAQWWUSB-YBLTVNODSA-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
Escherichia coli	penicillin-binding protein	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Mus musculus	RAR-related orphan receptor gamma	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium tuberculosis	Possible penicillin-binding protein	Get druggable targets OG5_149948	All targets in OG5_149948

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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0019	0.01	0.0163
Schistosoma mansoni	hypothetical protein	0.0019	0.01	0.0163
Schistosoma mansoni	hypothetical protein	0.0019	0.01	0.0163
Schistosoma mansoni	hypothetical protein	0.0041	0.0946	0.1546
Schistosoma mansoni	jun-related protein	0.0144	0.4865	0.7951
Echinococcus multilocularis	GPCR, family 2	0.0019	0.01	0.0163
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0075	0.2239	0.3652
Toxoplasma gondii	LsmAD domain-containing protein	0.0026	0.0375	0.362
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1035	0.1155
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.1035	0.1691
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1035	0.1155
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.1035	0.1691
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.1035	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0375	0.0418
Plasmodium vivax	hypothetical protein, conserved	0.0043	0.1035	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.1674	0.187
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0043	0.1035	0.1155
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.1035	0.5
Brugia malayi	beta-lactamase	0.0043	0.1035	0.1155
Mycobacterium leprae	conserved hypothetical protein	0.0043	0.1035	0.5
Loa Loa (eye worm)	beta-lactamase	0.0043	0.1035	0.1155
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.1674	0.187
Trypanosoma cruzi	hypothetical protein, conserved	0.0017	0.0022	0.0215
Toxoplasma gondii	kringle domain-containing protein	0.0017	0.0022	0.0215
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.1035	0.5
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.1035	0.5
Mycobacterium ulcerans	hypothetical protein	0.0043	0.1035	0.5
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0946	0.1056
Mycobacterium tuberculosis	Probable hydrolase	0.0043	0.1035	0.1035
Plasmodium falciparum	cysteine repeat modular protein 1	0.0017	0.0022	0.0594
Brugia malayi	Kringle domain containing protein	0.0017	0.0022	0.0025
Entamoeba histolytica	hypothetical protein	0.0075	0.2239	0.5
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0043	0.1035	0.1035
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0019	0.01	0.0163
Echinococcus granulosus	tissue type plasminogen activator	0.0017	0.0022	0.0036
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.1674	0.187
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1035	0.1155
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0019	0.01	0.0163
Brugia malayi	beta-lactamase family protein	0.0043	0.1035	0.1155
Plasmodium vivax	ataxin-2 like protein, putative	0.0026	0.0375	0.362
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.0375	1
Echinococcus granulosus	GPCR family 2	0.0019	0.01	0.0163
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.0375	0.362
Loa Loa (eye worm)	MH2 domain-containing protein	0.0124	0.4125	0.4606
Brugia malayi	Pax transcription factor protein 2	0.025	0.8954	1
Echinococcus multilocularis	tissue type plasminogen activator	0.0017	0.0022	0.0036
Echinococcus granulosus	beta LACTamase domain containing family member	0.0043	0.1035	0.1687
Loa Loa (eye worm)	transcription factor SMAD2	0.0124	0.4125	0.4606
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0075	0.2239	0.3652
Loa Loa (eye worm)	hypothetical protein	0.0019	0.01	0.0111
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.1035	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.0946	0.1056
Brugia malayi	Latrophilin receptor protein 2	0.0019	0.01	0.0111
Schistosoma mansoni	transcription factor LCR-F1	0.0075	0.2239	0.366
Mycobacterium ulcerans	lipase LipD	0.0043	0.1035	0.5
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription factor	0.0177	0.6131	1
Schistosoma mansoni	hypothetical protein	0.0144	0.4865	0.7951
Schistosoma mansoni	hypothetical protein	0.0019	0.01	0.0163
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1035	0.1155
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.1035	0.5
Mycobacterium tuberculosis	Probable lipase LipD	0.0043	0.1035	0.1035
Onchocerca volvulus		0.0043	0.1035	0.1133
Toxoplasma gondii	ABC1 family protein	0.0043	0.1035	1
Onchocerca volvulus		0.0139	0.4679	0.5214
Echinococcus granulosus	Basic leucine zipper bZIP transcription factor	0.0177	0.6131	1
Echinococcus multilocularis	jun protein	0.0177	0.6131	1
Trypanosoma brucei	hypothetical protein, conserved	0.0043	0.1035	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0019	0.01	0.0163
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0043	0.1035	0.1155
Schistosoma mansoni	hypothetical protein	0.0176	0.6118	1
Entamoeba histolytica	hypothetical protein	0.0075	0.2239	0.5
Trichomonas vaginalis	esterase, putative	0.0043	0.1035	0.5
Leishmania major	hypothetical protein, conserved	0.0043	0.1035	1
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0043	0.1035	0.5
Brugia malayi	hypothetical protein	0.0017	0.0019	0.0021
Schistosoma mansoni	hypothetical protein	0.0017	0.0022	0.0036
Mycobacterium ulcerans	esterase/lipase LipP	0.0043	0.1035	0.5
Echinococcus granulosus	jun protein	0.0177	0.6131	1
Echinococcus multilocularis	geminin	0.0176	0.6118	0.9979
Mycobacterium tuberculosis	Probable lipase LipE	0.0043	0.1035	0.1035
Entamoeba histolytica	hypothetical protein	0.0075	0.2239	0.5
Leishmania major	hypothetical protein, conserved	0.0017	0.0022	0.0215
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0043	0.1035	0.1687
Mycobacterium leprae	Probable lipase LipE	0.0043	0.1035	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.1674	0.187
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0043	0.1035	0.1035
Schistosoma mansoni	hypothetical protein	0.0075	0.2239	0.366
Onchocerca volvulus		0.025	0.8954	1
Schistosoma mansoni	hypothetical protein	0.0176	0.6118	1
Brugia malayi	MH2 domain containing protein	0.0124	0.4125	0.4606
Leishmania major	hypothetical protein, conserved	0.0026	0.0375	0.362
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0022	0.0025
Brugia malayi	hypothetical protein	0.0026	0.0375	0.0418
Brugia malayi	hypothetical protein	0.0139	0.4679	0.5226
Brugia malayi	bZIP transcription factor family protein	0.0177	0.6131	0.6847
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0043	0.1035	0.1035
Schistosoma mansoni	hypothetical protein	0.0019	0.01	0.0163
Mycobacterium tuberculosis	Conserved protein	0.0043	0.1035	0.1035
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.1035	0.5
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.01	0.0111
Brugia malayi	hypothetical protein	0.0075	0.2239	0.2501
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1035	0.1155
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.0375	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0019	0.01	0.0111
Mycobacterium tuberculosis	Conserved protein	0.0043	0.1035	0.1035
Trypanosoma brucei	PAB1-binding protein , putative	0.0026	0.0375	0.362
Mycobacterium tuberculosis	Conserved protein	0.0043	0.1035	0.1035
Loa Loa (eye worm)	hypothetical protein	0.0172	0.5946	0.664
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.0017	0.0022	0.0215
Entamoeba histolytica	hypothetical protein	0.0075	0.2239	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1035	0.1155
Echinococcus granulosus	geminin	0.0176	0.6118	0.9979
Brugia malayi	beta-lactamase family protein	0.0043	0.1035	0.1155
Mycobacterium ulcerans	beta-lactamase	0.0043	0.1035	0.5
Mycobacterium tuberculosis	Probable esterase LipL	0.0043	0.1035	0.1035
Onchocerca volvulus		0.0043	0.1035	0.1133
Brugia malayi	Protein kinase domain containing protein	0.0017	0.0022	0.0025
Onchocerca volvulus		0.0043	0.1035	0.1133
Loa Loa (eye worm)	pax transcription factor protein 2	0.025	0.8954	1
Loa Loa (eye worm)	TK/ROR protein kinase	0.0017	0.0022	0.0025
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.0375	0.362

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 0.3548 um	PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]	ChEMBL.	No reference
Potency (functional)	1.1689 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	2.0787 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	= 5.0119 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (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)	= 25.1189 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (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
Plasmodium falciparum	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: CHEMBL1474391

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 1357548