TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 451.902 | Formula: C24H22ClN3O4
H donors: 0 H acceptors: 4 LogP: 2.75 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: CCN1C(=O)[C@@H]2[C@H](C1=O)[C@]1(N([C@@H]2c2ccc(cc2)C)C(=O)N(C1=O)c1cccc(c1)Cl)C
InChi: 1S/C24H22ClN3O4/c1-4-26-20(29)17-18(21(26)30)24(3)22(31)27(16-7-5-6-15(25)12-16)23(32)28(24)19(17)14-10-8-13(2)9-11-14/h5-12,17-19H,4H2,1-3H3/t17-,18-,19-,24-/m1/s1
InChiKey: IZFUBNSRZGBROH-ZVVFGRKBSA-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

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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	glutaminase, putative	0.1191	0.7295	1
Loa Loa (eye worm)	hexokinase	0.1612	1	1
Brugia malayi	mucosa associated lymphoid tissue lymphoma translocation protein 1	0.0135	0.0504	0.0504
Schistosoma mansoni	caspase-3 (C14 family)	0.0503	0.2872	0.282
Echinococcus granulosus	caspase 8	0.0135	0.0504	0.0435
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0412	0.2285	0.2025
Entamoeba histolytica	hexokinase 2	0.1612	1	1
Loa Loa (eye worm)	hexokinase	0.1011	0.6139	0.6139
Trichomonas vaginalis	6-phosphogluconolactonase, putative	0.0852	0.5116	0.6874
Trypanosoma brucei	hexokinase	0.1612	1	1
Mycobacterium tuberculosis	Class a beta-lactamase BlaC	0.0142	0.0553	0.3441
Brugia malayi	hexokinase type II	0.0513	0.2933	0.2933
Schistosoma mansoni	kinase	0.0209	0.0984	0.0918
Plasmodium falciparum	hexokinase	0.1612	1	1
Trichomonas vaginalis	CAMK family protein kinase	0.0412	0.2285	0.2811
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0135	0.0504	0.0256
Trypanosoma brucei	polo-like protein kinase	0.0412	0.2285	0.2224
Echinococcus granulosus	glucose 6 phosphate 1 dehydrogenase	0.0816	0.4883	0.4846
Toxoplasma gondii	hexokinase	0.1612	1	1
Loa Loa (eye worm)	hypothetical protein	0.0135	0.0504	0.0504
Mycobacterium ulcerans	hypothetical protein	0.0107	0.0325	0.0343
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0067	0.0072	0.0072
Schistosoma mansoni	glutaminase	0.1191	0.7295	0.7275
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0412	0.2285	0.1875
Brugia malayi	Cell death protein 3 precursor	0.0135	0.0504	0.0504
Leishmania major	hypothetical protein, conserved	0.0927	0.5597	0.5449
Trypanosoma brucei	metacaspase	0.0135	0.0504	0.0429
Trichomonas vaginalis	conserved hypothetical protein	0.0135	0.0504	0.0256
Trypanosoma brucei	metacaspase MCA3	0.0135	0.0504	0.0429
Trypanosoma brucei	hypothetical protein, conserved	0.0927	0.5597	0.5562
Trypanosoma cruzi	metacaspase, putative	0.0135	0.0504	0.0184
Onchocerca volvulus		0.1011	0.6139	0.5934
Loa Loa (eye worm)	MH2 domain-containing protein	0.0392	0.2161	0.2161
Trypanosoma cruzi	hexokinase, putative	0.1612	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0135	0.0504	0.0256
Brugia malayi	hypothetical protein	0.0079	0.0145	0.0145
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0412	0.2285	0.2171
Giardia lamblia	Glucose-6-phosphate 1-dehydrogenase	0.0852	0.5116	1
Trypanosoma brucei	Metacaspase-4	0.0135	0.0504	0.0429
Mycobacterium tuberculosis	Conserved protein	0.0107	0.0325	0.1793
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0135	0.0504	0.0256
Schistosoma mansoni	hexokinase	0.1612	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0135	0.0504	0.0256
Trichomonas vaginalis	CAMK family protein kinase	0.0412	0.2285	0.2811
Trypanosoma cruzi	hypothetical protein, conserved	0.0927	0.5597	0.5449
Trichomonas vaginalis	glucosamine-6-phosphate isomerase, putative	0.0852	0.5116	0.6874
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0135	0.0504	0.0256
Trypanosoma cruzi	polo-like protein kinase, putative	0.0412	0.2285	0.2025
Schistosoma mansoni	hypothetical protein	0.0079	0.0145	0.0074
Loa Loa (eye worm)	hypothetical protein	0.0513	0.2933	0.2933
Trypanosoma cruzi	polo-like protein kinase, putative	0.0412	0.2285	0.2025
Trichomonas vaginalis	CAMK family protein kinase	0.0204	0.0949	0.0895
Trypanosoma cruzi	metacaspase 5, putative	0.0135	0.0504	0.0184
Leishmania major	hexokinase, putative	0.1612	1	1
Trypanosoma cruzi	Glucose-6-phosphate dehydrogenase, putative	0.0263	0.1327	0.1035
Echinococcus multilocularis	hexokinase type 2	0.1612	1	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0278	0.1425	0.9754
Echinococcus multilocularis	glucose 6 phosphate 1 dehydrogenase	0.0816	0.4883	0.4846
Toxoplasma gondii	glucose-6-phosphate 1-dehydrogenase	0.0533	0.3064	0.2696
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0135	0.0504	0.0256
Trypanosoma cruzi	glucose-6-phosphate 1-dehydrogenase, putative	0.027	0.1377	0.1087
Mycobacterium ulcerans	hypothetical protein	0.0107	0.0325	0.0343
Echinococcus granulosus	hexokinase	0.1612	1	1
Loa Loa (eye worm)	hypothetical protein	0.11	0.6706	0.6706
Echinococcus multilocularis	citrate lyase subunit beta protein	0.0107	0.0325	0.0255
Schistosoma mansoni	glucose-6-phosphate 1-dehydrogenase	0.0816	0.4883	0.4846
Loa Loa (eye worm)	hypothetical protein	0.0513	0.2933	0.2933
Plasmodium falciparum	glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	0.0852	0.5116	0.4857
Brugia malayi	RNA binding protein	0.0067	0.0072	0.0072
Echinococcus granulosus	caspase 3 apoptosis cysteine peptidase	0.0503	0.2872	0.282
Plasmodium vivax	glucose-6-phosphate 1-dehydrogenase, putative	0.0852	0.5116	0.4857
Entamoeba histolytica	hexokinase 1	0.1612	1	1
Mycobacterium leprae	PROBABLE CONSERVED LIPOPROTEIN LPQF	0.0068	0.0078	0.5
Loa Loa (eye worm)	hexokinase	0.0499	0.2845	0.2845
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0412	0.2285	0.2229
Treponema pallidum	hexokinase (hxk)	0.1612	1	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0079	0.0145	0.0074
Mycobacterium ulcerans	citrate lyase beta subunit, CitE_2	0.0107	0.0325	0.0343
Brugia malayi	Hexokinase family protein	0.1011	0.6139	0.6139
Schistosoma mansoni	caspase-7 (C14 family)	0.0503	0.2872	0.282
Loa Loa (eye worm)	glutaminase	0.1191	0.7295	0.7295
Brugia malayi	Hexokinase family protein	0.0499	0.2845	0.2845
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0135	0.0504	0.0256
Echinococcus multilocularis	hexokinase	0.1612	1	1
Mycobacterium ulcerans	class a beta-lactamase, BlaC	0.0142	0.0553	0.0658
Schistosoma mansoni	serine/threonine protein kinase	0.0412	0.2285	0.2229
Leishmania major	hexokinase, putative	0.1612	1	1
Chlamydia trachomatis	glucose-6-phosphate 1-dehydrogenase	0.0816	0.4883	0.5
Echinococcus multilocularis	hexokinase	0.1612	1	1
Mycobacterium tuberculosis	Probable citrate (pro-3S)-lyase (beta subunit) CitE (citrase) (citratase) (citritase) (citridesmolase) (citrase aldolase)	0.0107	0.0325	0.1793
Trichomonas vaginalis	CAMK family protein kinase	0.0412	0.2285	0.2811
Trichomonas vaginalis	conserved hypothetical protein	0.0135	0.0504	0.0256
Trichomonas vaginalis	CAMK family protein kinase	0.0204	0.0949	0.0895
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0135	0.0504	0.0256
Echinococcus multilocularis	hexokinase	0.1612	1	1
Brugia malayi	TAR-binding protein	0.0067	0.0072	0.0072
Mycobacterium tuberculosis	Probable glucose-6-phosphate 1-dehydrogenase Zwf2 (G6PD)	0.0283	0.1458	1
Trypanosoma cruzi	glucose-6-phosphate 1-dehydrogenase, putative	0.0816	0.4883	0.4711
Mycobacterium ulcerans	citrate (pro-3S)-lyase subunit beta	0.0107	0.0325	0.0343
Echinococcus granulosus	hexokinase type 2	0.1612	1	1
Leishmania major	metacaspase, putative	0.0135	0.0504	0.0184
Trypanosoma cruzi	hypothetical protein, conserved	0.0927	0.5597	0.5449
Mycobacterium ulcerans	citrate (pro-3S)-lyase subunit beta	0.0107	0.0325	0.0343
Brugia malayi	Hexokinase family protein	0.1612	1	1
Trypanosoma brucei	hexokinase	0.1612	1	1
Plasmodium vivax	hexokinase, putative	0.1612	1	1
Echinococcus granulosus	hexokinase	0.1612	1	1
Brugia malayi	serine/threonine-protein kinase plk-2	0.0412	0.2285	0.2285
Onchocerca volvulus	Hexokinase homolog	0.1011	0.6139	0.5934
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0412	0.2285	0.2229
Mycobacterium ulcerans	glucose-6-phosphate 1-dehydrogenase	0.0533	0.3064	0.4138
Loa Loa (eye worm)	TAR-binding protein	0.0067	0.0072	0.0072
Trypanosoma cruzi	metacaspase, putative	0.0135	0.0504	0.0184
Trypanosoma cruzi	metacaspase 5, putative	0.0135	0.0504	0.0184
Loa Loa (eye worm)	glucose-6-phosphate dehydrogenase	0.0816	0.4883	0.4883
Echinococcus granulosus	caspase 2	0.0135	0.0504	0.0435
Onchocerca volvulus		0.1612	1	1
Trypanosoma brucei	metacaspase MCA2	0.0135	0.0504	0.0429
Trichomonas vaginalis	conserved hypothetical protein	0.0135	0.0504	0.0256
Echinococcus granulosus	caspase 3	0.0369	0.2008	0.195
Onchocerca volvulus		0.1612	1	1
Schistosoma mansoni	caspase-7 (C14 family)	0.0135	0.0504	0.0435
Trypanosoma cruzi	metacaspase, putative	0.0135	0.0504	0.0184
Loa Loa (eye worm)	transcription factor SMAD2	0.0392	0.2161	0.2161
Mycobacterium ulcerans	glucose-6-phosphate 1-dehydrogenase	0.0816	0.4883	0.6659
Loa Loa (eye worm)	hexokinase	0.1612	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0135	0.0504	0.0256
Schistosoma mansoni	transcription factor LCR-F1	0.0079	0.0145	0.0074
Leishmania major	glucose-6-phosphate 1-dehydrogenase, putative	0.0816	0.4883	0.4711
Loa Loa (eye worm)	glutaminase 2	0.1191	0.7295	0.7295
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0412	0.2285	0.2285
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0135	0.0504	0.0256
Mycobacterium ulcerans	glutaminase	0.1191	0.7295	1
Echinococcus multilocularis	caspase 3	0.0369	0.2008	0.195
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0079	0.0145	0.0074
Trypanosoma brucei	hexokinase, putative	0.1612	1	1
Trypanosoma brucei	metacaspase 5, putative	0.0135	0.0504	0.0429
Trypanosoma brucei	glucose-6-phosphate 1-dehydrogenase	0.0816	0.4883	0.4843
Trichomonas vaginalis	CAMK family protein kinase	0.0412	0.2285	0.2811
Echinococcus granulosus	hexokinase	0.1612	1	1
Echinococcus multilocularis	caspase 2	0.0135	0.0504	0.0435
Trichomonas vaginalis	glucosamine-6-phosphate isomerase, putative	0.0852	0.5116	0.6874
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0135	0.0504	0.0256
Brugia malayi	glutaminase DH11.1	0.1191	0.7295	0.7295
Echinococcus granulosus	caspase	0.0503	0.2872	0.282
Echinococcus multilocularis	caspase 8	0.0135	0.0504	0.0435
Brugia malayi	MH2 domain containing protein	0.0392	0.2161	0.2161
Toxoplasma gondii	glucose-6-phosphate 1-dehydrogenase	0.0852	0.5116	0.4857
Echinococcus multilocularis	caspase 3, apoptosis cysteine peptidase	0.0503	0.2872	0.282
Brugia malayi	RNA recognition motif domain containing protein	0.0067	0.0072	0.0072
Schistosoma mansoni	subfamily C14A unassigned peptidase (C14 family)	0.0135	0.0504	0.0435
Trypanosoma cruzi	hexokinase, putative	0.1612	1	1
Echinococcus multilocularis	caspase	0.0503	0.2872	0.282
Loa Loa (eye worm)	hexokinase type II	0.1612	1	1
Onchocerca volvulus		0.1612	1	1
Loa Loa (eye worm)	RNA binding protein	0.0067	0.0072	0.0072
Trichomonas vaginalis	CAMK family protein kinase	0.0412	0.2285	0.2811
Brugia malayi	glucose-6-phosphate dehydrogenase	0.0816	0.4883	0.4883
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0135	0.0504	0.0256
Echinococcus granulosus	citrate lyase subunit beta protein	0.0107	0.0325	0.0255
Trichomonas vaginalis	CAMK family protein kinase	0.0412	0.2285	0.2811
Trypanosoma cruzi	metacaspase, putative	0.0135	0.0504	0.0184
Loa Loa (eye worm)	hypothetical protein	0.0135	0.0504	0.0504
Trichomonas vaginalis	CAMK family protein kinase	0.0412	0.2285	0.2811

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 4.4668 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)	18.526 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

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: CHEMBL1394486

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 1278894