TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 430.845 | Formula: C19H19ClN6O4
H donors: 1 H acceptors: 6 LogP: 2.14 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1ccccc1Cl)CN(C(=O)COC(=O)c1nn2c(n1)nc(cc2C)C)C
InChi: 1S/C19H19ClN6O4/c1-11-8-12(2)26-19(21-11)23-17(24-26)18(29)30-10-16(28)25(3)9-15(27)22-14-7-5-4-6-13(14)20/h4-8H,9-10H2,1-3H3,(H,22,27)
InChiKey: ASWCLOJUUNQZPA-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
Escherichia coli	penicillin-binding protein	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
Brugia malayi	steroid hormone receptor	vitamin D (1,25- dihydroxyvitamin D3) receptor	427 aa	416 aa	24.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	Peptidase M, neutral zinc metallopeptidases, zinc binding site	0.0115	0.1237	0.1189
Loa Loa (eye worm)	beta-lactamase	0.0043	0.0417	0.0576
Trypanosoma brucei	delta-6 fatty acid desaturase, putative	0.0115	0.1237	0.1617
Onchocerca volvulus		0.0043	0.0417	0.0476
Trypanosoma brucei	sphingolipid delta 4 desaturase, putative	0.0115	0.1237	0.1617
Trypanosoma brucei	hypothetical protein, conserved	0.0043	0.0417	0.0545
Mycobacterium ulcerans	linoleoyl-CoA desaturase, DesA3	0.0115	0.1237	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.0043	0.0417	0.0363
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0043	0.0417	0.0363
Loa Loa (eye worm)	hypothetical protein	0.0115	0.1237	0.1884
Trypanosoma cruzi	fatty acid desaturase, putative	0.0555	0.633	0.8271
Trichomonas vaginalis	esterase, putative	0.0043	0.0417	0.5
Mycobacterium leprae	Probable lipase LipE	0.0043	0.0417	0.5
Trypanosoma brucei	fatty acid desaturase, putative	0.067	0.7653	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0417	0.0576
Mycobacterium ulcerans	hypothetical protein	0.0115	0.1237	1
Trypanosoma brucei	delta-4 fatty acid desaturase	0.0115	0.1237	0.1617
Schistosoma mansoni	serine/threonine protein kinase	0.0873	1	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0417	0.0576
Loa Loa (eye worm)	acyl-CoA desaturase	0.0555	0.633	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0043	0.0417	0.0576
Brugia malayi	Fatty acid desaturase family protein	0.0115	0.1237	0.1884
Brugia malayi	Delta5 fatty acid desaturase	0.0115	0.1237	0.1884
Mycobacterium tuberculosis	Probable transmembrane alkane 1-monooxygenase AlkB (alkane 1-hydroxylase) (lauric acid omega-hydroxylase) (omega-hydroxylase) (f	0.0115	0.1237	0.3031
Onchocerca volvulus		0.0043	0.0417	0.0476
Trypanosoma cruzi	delta-4 fatty acid desaturase, putative	0.0115	0.1237	0.1617
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0417	0.0363
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0417	0.5
Leishmania major	delta-5 fatty acid desaturase	0.0115	0.1237	0.1617
Onchocerca volvulus		0.067	0.7653	1
Echinococcus multilocularis	Peptidase M, neutral zinc metallopeptidases, zinc binding site	0.0115	0.1237	0.1189
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0278	0.3124	1
Trypanosoma cruzi	cytochrome b5-dependent oleate desaturase	0.0115	0.1237	0.1617
Trypanosoma cruzi	fatty acid desaturase, putative	0.0115	0.1237	0.1617
Echinococcus multilocularis	serine:threonine protein kinase Chk2	0.0873	1	1
Loa Loa (eye worm)	FAT-3 protein	0.0115	0.1237	0.1884
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0417	0.0576
Leishmania major	fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative	0.0115	0.1237	0.1617
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0417	0.0363
Loa Loa (eye worm)	fatty acid desaturase	0.0115	0.1237	0.1884
Onchocerca volvulus		0.0115	0.1237	0.1556
Trypanosoma cruzi	delta-4 fatty acid desaturase, putative	0.0115	0.1237	0.1617
Echinococcus multilocularis	Fatty acid desaturase, type 1	0.0115	0.1237	0.1189
Echinococcus granulosus	Fatty acid desaturase type 1	0.0115	0.1237	0.1189
Brugia malayi	beta-lactamase family protein	0.0043	0.0417	0.0576
Echinococcus granulosus	Sphingolipid delta4 desaturase DES1	0.0115	0.1237	0.1189
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0417	0.0576
Mycobacterium leprae	conserved hypothetical protein	0.0043	0.0417	0.5
Toxoplasma gondii	sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein	0.0115	0.1237	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0417	0.5
Leishmania major	delta-4 fatty acid desaturase	0.0115	0.1237	0.1617
Onchocerca volvulus		0.067	0.7653	1
Mycobacterium tuberculosis	Probable conserved membrane protein	0.0115	0.1237	0.3031
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0417	0.5
Trypanosoma cruzi	fatty acid desaturase, putative	0.0555	0.633	0.8271
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0043	0.0417	0.0576
Brugia malayi	acyl-CoA desaturase	0.0555	0.633	1
Leishmania major	fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative	0.0115	0.1237	0.1617
Trypanosoma cruzi	fatty acid desaturase, putative	0.067	0.7653	1
Loa Loa (eye worm)	fatty acid desaturase	0.0115	0.1237	0.1884
Brugia malayi	beta-lactamase	0.0043	0.0417	0.0576
Leishmania major	fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative	0.0115	0.1237	0.1617
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0417	0.5
Mycobacterium ulcerans	hypothetical protein	0.0115	0.1237	1
Leishmania major	fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative	0.0115	0.1237	0.1617
Leishmania major	delta-6 fatty acid desaturase	0.0115	0.1237	0.1617
Leishmania major	hypothetical protein, conserved	0.0043	0.0417	0.0545
Entamoeba histolytica	protein kinase, putative	0.0873	1	1
Leishmania major	fatty-acid desaturase, putative	0.067	0.7653	1
Leishmania major	fatty acid desaturase, putative	0.0115	0.1237	0.1617
Brugia malayi	Fatty acid desaturase family protein	0.0115	0.1237	0.1884
Echinococcus granulosus	calcium:calmodulin dependent protein kinase I	0.0873	0.9996	0.9996
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0417	0.0545
Leishmania major	stearic acid desaturase, putative	0.067	0.7653	1
Plasmodium vivax	stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative	0.0555	0.633	1
Leishmania major	fatty acid desaturase, putative	0.0115	0.1237	0.1617
Plasmodium falciparum	stearoyl-CoA desaturase	0.0555	0.633	0.5
Mycobacterium tuberculosis	Possible electron transfer protein FdxB	0.0115	0.1237	0.3031
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0417	0.0545
Mycobacterium ulcerans	transmembrane alkane 1-monooxygenase AlkB	0.0115	0.1237	1
Echinococcus multilocularis	calcium:calmodulin dependent protein kinase I	0.0873	0.9996	0.9996
Trypanosoma cruzi	fatty acid desaturase, putative	0.0115	0.1237	0.1617
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0417	0.5
Trypanosoma brucei	cytochrome b5-dependent oleate desaturase	0.0115	0.1237	0.1617
Mycobacterium ulcerans	linoleoyl-CoA desaturase, DesA3	0.0115	0.1237	1
Trypanosoma cruzi	sphingolipid delta 4 desaturase, putative	0.0115	0.1237	0.1617
Brugia malayi	beta-lactamase family protein	0.0043	0.0417	0.0576
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0417	0.0576
Mycobacterium ulcerans	linoleoyl-CoA desaturase, DesA3_2	0.0115	0.1237	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0417	0.0576
Mycobacterium ulcerans	electron transfer protein FdxB	0.0115	0.1237	1
Schistosoma mansoni	fatty acid desaturase	0.0115	0.1237	0.1189
Entamoeba histolytica	protein kinase, putative	0.0873	1	1
Onchocerca volvulus		0.0043	0.0417	0.0476
Leishmania major	delta-12 fatty acid desaturase	0.0115	0.1237	0.1617

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 0.3162 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)	12.5893 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)	14.7157 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)	25.1189 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

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: CHEMBL1591511

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1442638