TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 440.919 | Formula: C24H25ClN2O4
H donors: 0 H acceptors: 2 LogP: 4.81 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc(cc1)CCN(C(=O)c1noc2c1cccc2)C1CCC2(CC1)OCCO2
InChi: 1S/C24H25ClN2O4/c25-18-7-5-17(6-8-18)11-14-27(19-9-12-24(13-10-19)29-15-16-30-24)23(28)22-20-3-1-2-4-21(20)31-26-22/h1-8,19H,9-16H2
InChiKey: TXJDQMSODATXQW-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	complement component 5a receptor 1	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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus multilocularis	G-protein coupled receptor, putative	complement component 5a receptor 1	350 aa	293 aa	22.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.005	0.0237	0.0011
Loa Loa (eye worm)	hypothetical protein	0.01	0.1283	0.1081
Brugia malayi	Trypsin family protein	0.005	0.0237	0.0237
Echinococcus multilocularis	Mastin	0.005	0.0237	0.0246
Loa Loa (eye worm)	multiple epidermal growth factor-like domains 6	0.01	0.1283	0.1081
Trypanosoma brucei	inosine-5'-monophosphate dehydrogenase	0.0493	0.9605	0.5
Entamoeba histolytica	hypothetical protein	0.0039	0	0.5
Echinococcus multilocularis	Tolloid protein 1	0.01	0.1283	0.1336
Schistosoma mansoni	cercarial elastase (S01 family)	0.005	0.0237	0.0237
Schistosoma mansoni	survival motor neuron protein	0.0053	0.0284	0.0284
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.005	0.0237	0.0237
Schistosoma mansoni	cercarial elastase (S01 family)	0.005	0.0237	0.0237
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.005	0.0237	0.0237
Brugia malayi	inosine-5'-monophosphate dehydrogenase	0.0211	0.3635	0.3635
Brugia malayi	Low-density lipoprotein receptor repeat class B containing protein	0.01	0.1283	0.1283
Trypanosoma brucei	GMP reductase	0.0493	0.9605	0.5
Loa Loa (eye worm)	hypothetical protein	0.01	0.1283	0.1081
Onchocerca volvulus		0.0461	0.893	0.8904
Schistosoma mansoni	hypothetical protein	0.005	0.0237	0.0237
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.0226	0.0236
Brugia malayi	hypothetical protein	0.0259	0.4645	0.4645
Toxoplasma gondii	IMP dehydrogenas	0.0493	0.9605	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.005	0.0237	0.0237
Loa Loa (eye worm)	hypothetical protein	0.01	0.1283	0.1081
Echinococcus multilocularis	nuclear receptor co repressor related (ncor)	0.0301	0.555	0.5779
Echinococcus multilocularis	glycoprotein Antigen 5	0.005	0.0237	0.0246
Echinococcus granulosus	glycoprotein Antigen 5	0.005	0.0237	0.0246
Brugia malayi	hypothetical protein	0.005	0.0237	0.0237
Schistosoma mansoni	cercarial elastase (S01 family)	0.005	0.0237	0.0237
Loa Loa (eye worm)	hypothetical protein	0.0511	1	1
Echinococcus multilocularis	enteropeptidase	0.005	0.0237	0.0246
Brugia malayi	Fibulin-1 precursor	0.01	0.1283	0.1283
Loa Loa (eye worm)	hypothetical protein	0.0511	1	1
Mycobacterium ulcerans	inosine 5'-monophosphate dehydrogenase	0.0493	0.9605	1
Leishmania major	inosine-5-monophosphate dehydrogenase	0.0493	0.9605	0.5
Leishmania major	guanosine monophosphate reductase	0.0493	0.9605	0.5
Loa Loa (eye worm)	hypothetical protein	0.005	0.0237	0.0011
Mycobacterium tuberculosis	Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase	0.0493	0.9605	1
Echinococcus granulosus	survival motor neuron protein 1	0.0259	0.4645	0.4837
Schistosoma mansoni	hypothetical protein	0.0053	0.0284	0.0284
Loa Loa (eye worm)	hypothetical protein	0.005	0.0237	0.0011
Schistosoma mansoni	egf-like domain protein	0.01	0.1283	0.1283
Echinococcus granulosus	Tolloid protein 1	0.01	0.1283	0.1336
Echinococcus granulosus	enteropeptidase	0.005	0.0237	0.0246
Plasmodium vivax	inosine-5'-monophosphate dehydrogenase, putative	0.0477	0.928	0.5
Mycobacterium ulcerans	inosine 5-monophosphate dehydrogenase	0.0226	0.3959	0.3974
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	0.005	0.0237	0.0246
Trypanosoma cruzi	GMP reductase	0.0493	0.9605	0.5
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.005	0.0237	0.0237
Brugia malayi	inosine-5'-monophosphate dehydrogenase family protein	0.0493	0.9605	0.9605
Onchocerca volvulus		0.0511	1	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.0226	0.0236
Loa Loa (eye worm)	IMP dehydrogenase 1	0.0493	0.9605	0.9595
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0511	1	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0511	1	1
Schistosoma mansoni	subfamily M12A unassigned peptidase (M12 family)	0.01	0.1283	0.1283
Wolbachia endosymbiont of Brugia malayi	IMP dehydrogenase	0.0493	0.9605	0.5
Trypanosoma cruzi	inosine-5'-monophosphate dehydrogenase, putative	0.0493	0.9605	0.5
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.005	0.0237	0.0237
Mycobacterium ulcerans	inosine 5-monophosphate dehydrogenase	0.0477	0.928	0.9654
Schistosoma mansoni	cercarial elastase (S01 family)	0.005	0.0237	0.0237
Echinococcus multilocularis	Peptidase S1 S6, chymotrypsin Hap	0.005	0.0237	0.0246
Echinococcus multilocularis	inosine 5' monophosphate dehydrogenase 2	0.0493	0.9605	1
Loa Loa (eye worm)	bone morphogenetic protein 1b	0.01	0.1283	0.1081
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.0226	0.0226
Trypanosoma cruzi	GMP reductase	0.0493	0.9605	0.5
Echinococcus multilocularis	fibrillin 1	0.01	0.1283	0.1336
Entamoeba histolytica	hypothetical protein	0.0039	0	0.5
Loa Loa (eye worm)	GMP reductase	0.0211	0.3635	0.3488
Loa Loa (eye worm)	low-density lipoprotein receptor repeat class B containing protein	0.01	0.1283	0.1081
Onchocerca volvulus	Arrow homolog	0.01	0.1283	0.1072
Schistosoma mansoni	cercarial elastase (S01 family)	0.005	0.0237	0.0237
Onchocerca volvulus	Putative GMP reductase	0.0211	0.3635	0.3481
Brugia malayi	Calcium binding EGF domain containing protein	0.01	0.1283	0.1283
Loa Loa (eye worm)	hypothetical protein	0.005	0.0237	0.0011
Echinococcus granulosus	Peptidase S1 S6 chymotrypsin Hap	0.005	0.0237	0.0246
Brugia malayi	Trypsin-like protease protein 5	0.005	0.0237	0.0237
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0053	0.0284	0.0284
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.005	0.0237	0.0237
Mycobacterium leprae	Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena	0.0266	0.4812	0.1511
Echinococcus multilocularis	survival motor neuron protein 1	0.0259	0.4645	0.4837
Trypanosoma cruzi	inosine-5'-monophosphate dehydrogenase, putative	0.0493	0.9605	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.0226	0.0236
Loa Loa (eye worm)	hypothetical protein	0.01	0.1283	0.1081
Loa Loa (eye worm)	hypothetical protein	0.0259	0.4645	0.4522
Schistosoma mansoni	hypothetical protein	0.005	0.0237	0.0237
Loa Loa (eye worm)	hypothetical protein	0.0277	0.5046	0.4931
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.005	0.0237	0.0237
Mycobacterium leprae	Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD)	0.0493	0.9605	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.005	0.0237	0.0237
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.005	0.0226	0.0226
Schistosoma mansoni	inosine-5-monophosphate dehydrogenase	0.0493	0.9605	0.9605
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.0226	0.0226
Brugia malayi	photoreceptor-specific nuclear receptor	0.0277	0.5046	0.5046
Echinococcus granulosus	Mastin	0.005	0.0237	0.0246
Entamoeba histolytica	hypothetical protein	0.0039	0	0.5
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	0.005	0.0237	0.0246
Trypanosoma cruzi	inosine-5'-monophosphate dehydrogenase, putative	0.0493	0.9605	0.5
Echinococcus granulosus	nuclear receptor co repressor related ncor	0.0301	0.555	0.5779
Loa Loa (eye worm)	hypothetical protein	0.01	0.1283	0.1081
Echinococcus multilocularis	transmembrane protease serine 3	0.005	0.0237	0.0246
Plasmodium falciparum	inosine-5'-monophosphate dehydrogenase	0.0477	0.928	0.5
Entamoeba histolytica	hypothetical protein	0.0039	0	0.5
Echinococcus multilocularis	laminin	0.01	0.1283	0.1336
Brugia malayi	inosine-5'-monophosphate dehydrogenase	0.0211	0.3635	0.3635
Echinococcus granulosus	inosine 5' monophosphate dehydrogenase 2	0.0493	0.9605	1
Brugia malayi	GMP reductase	0.0211	0.3635	0.3635
Loa Loa (eye worm)	hypothetical protein	0.005	0.0237	0.0011
Schistosoma mansoni	cercarial elastase (S01 family)	0.005	0.0237	0.0237
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.0226	0.0226
Brugia malayi	Trypsin family protein	0.005	0.0237	0.0237
Schistosoma mansoni	cercarial elastase (S01 family)	0.005	0.0237	0.0237
Schistosoma mansoni	cercarial elastase (S01 family)	0.005	0.0237	0.0237
Loa Loa (eye worm)	trypsin family protein	0.005	0.0237	0.0011
Echinococcus granulosus	transmembrane protease serine 3	0.005	0.0237	0.0246
Onchocerca volvulus		0.0053	0.0284	0.0049
Schistosoma mansoni	cercarial elastase (S01 family)	0.005	0.0237	0.0237
Echinococcus granulosus	laminin	0.01	0.1283	0.1336
Brugia malayi	Trypsin family protein	0.005	0.0237	0.0237
Schistosoma mansoni	cercarial elastase (S01 family)	0.005	0.0237	0.0237
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.0226	0.0236

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	> 1000 nM	Displacement of [125I]r-hC5a from C5a receptor in cAMP differentiated human U937 cells	ChEMBL.	18809326

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: CHEMBL519048

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 1015988