TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 513.93 | Formula: C24H24ClN5O6
H donors: 4 H acceptors: 6 LogP: -0.52 Rotable bonds: 6
Rule of 5 violations (Lipinski): 2
SMILES: OCC(C(=O)N/N=C\c1c2ccccc2nc2c1Cn1c2cc2c(c1=O)COC(=O)[C@]2(O)CC)N.Cl
InChi: 1S/C24H23N5O6.ClH/c1-2-24(34)16-7-19-20-14(9-29(19)22(32)15(16)11-35-23(24)33)13(8-26-28-21(31)17(25)10-30)12-5-3-4-6-18(12)27-20;/h3-8,17,30,34H,2,9-11,25H2,1H3,(H,28,31);1H/b26-8-;/t17?,24-;/m0./s1
InChiKey: WEOSKUBEFLTKBY-RQRDWYMYSA-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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.02	0.3301	0.3182
Schistosoma mansoni	methylcrotonyl-CoA carboxylase	0.0068	0.0571	0.0571
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0051	0.0216	0.0216
Schistosoma mansoni	methylcrotonyl-CoA carboxylase	0.0068	0.0571	0.0571
Loa Loa (eye worm)	carboxyl transferase domain-containing protein	0.0172	0.2724	0.3025
Schistosoma mansoni	pyruvate carboxylase	0.0068	0.0571	0.0571
Echinococcus granulosus	polycomb protein SCMH1	0.0051	0.0216	0.0041
Mycobacterium ulcerans	pyruvate carboxylase	0.0068	0.0571	0.5
Brugia malayi	Mitochondrial import inner membrane translocase subunit Tim17 family protein	0.0167	0.2609	0.2889
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0457	0.8598	1
Echinococcus multilocularis	propionyl coenzyme A carboxylase alpha chain	0.0068	0.0571	0.0403
Mycobacterium leprae	Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP)	0.0068	0.0571	0.5
Mycobacterium ulcerans	bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3	0.0068	0.0571	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.0109	0.1419	0.1477
Onchocerca volvulus		0.0253	0.4377	1
Brugia malayi	RNA recognition motif domain containing protein	0.0457	0.8598	1
Loa Loa (eye worm)	hypothetical protein	0.016	0.2462	0.2714
Schistosoma mansoni	hypothetical protein	0.0309	0.5545	0.5545
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0077	0.0756	0.0591
Entamoeba histolytica	hypothetical protein	0.0077	0.0756	0.5
Schistosoma mansoni	mitochondrial import inner membrane translocase subunit tim10	0.015	0.2255	0.2255
Loa Loa (eye worm)	RNA binding protein	0.0457	0.8598	1
Entamoeba histolytica	hypothetical protein	0.0077	0.0756	0.5
Brugia malayi	Mitochondrial import inner membrane translocase subunit TIM10	0.015	0.2255	0.2469
Entamoeba histolytica	hypothetical protein	0.0077	0.0756	0.5
Brugia malayi	hypothetical protein	0.0151	0.2275	0.2493
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0051	0.0209	0.0035
Schistosoma mansoni	hypothetical protein	0.0167	0.2609	0.2609
Brugia malayi	TAR-binding protein	0.0457	0.8598	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0077	0.0756	0.0591
Schistosoma mansoni	sex comb on midleg homolog	0.0051	0.0216	0.0216
Brugia malayi	Carboxyl transferase domain containing protein	0.0172	0.2724	0.3025
Schistosoma mansoni	hypothetical protein	0.0051	0.0209	0.0209
Schistosoma mansoni	transcription factor LCR-F1	0.0077	0.0756	0.0756
Echinococcus multilocularis	expressed protein	0.015	0.2255	0.2117
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0175	0.0175
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.016	0.2462	0.2714
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0051	0.0209	0.0035
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0216	0.0048
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.02	0.3301	0.3182
Echinococcus multilocularis	tar DNA binding protein	0.0457	0.8598	0.8573
Chlamydia trachomatis	biotin carboxylase	0.0062	0.0442	0.5
Plasmodium falciparum	mitochondrial import inner membrane translocase subunit TIM10, putative	0.015	0.2255	0.5436
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0209	0.004
Leishmania major	acetyl-CoA carboxylase, putative	0.0179	0.2853	1
Brugia malayi	mbt repeat family protein	0.0051	0.0216	0.0048
Schistosoma mansoni	hypothetical protein	0.0077	0.0756	0.0756
Trypanosoma brucei	3-methylcrotonyl-CoA carboxylase alpha subunit, putative	0.0068	0.0571	0.1741
Brugia malayi	mbt repeat family protein	0.0051	0.0216	0.0048
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0058	0.0361	0.0221
Brugia malayi	RNA binding protein	0.0457	0.8598	1
Plasmodium vivax	mitochondrial import inner membrane translocase subunit TIM23, putative	0.0167	0.2609	1
Brugia malayi	hypothetical protein	0.0151	0.2275	0.2493
Wolbachia endosymbiont of Brugia malayi	Acetyl/propionyl-CoA carboxylase, alpha subunit	0.0068	0.0571	0.5
Echinococcus granulosus	acetyl coenzyme A carboxylase 1	0.0179	0.2853	0.2725
Schistosoma mansoni	hypothetical protein	0.0051	0.0209	0.0209
Schistosoma mansoni	tar DNA-binding protein	0.0457	0.8598	0.8598
Mycobacterium ulcerans	acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2	0.0068	0.0571	0.5
Loa Loa (eye worm)	hypothetical protein	0.0167	0.2609	0.2889
Loa Loa (eye worm)	hypothetical protein	0.0109	0.1419	0.1477
Loa Loa (eye worm)	mbt repeat family protein	0.0051	0.0216	0.0048
Plasmodium vivax	mitochondrial import inner membrane translocase subunit TIM10, putative	0.015	0.2255	0.5436
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0361	0.0221
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0175	0.0175
Echinococcus multilocularis	geminin	0.0525	1	1
Toxoplasma gondii	TIM10 family protein, putative	0.015	0.2255	0.7382
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0051	0.0216	0.0041
Schistosoma mansoni	hypothetical protein	0.0525	1	1
Echinococcus granulosus	tar DNA binding protein	0.0457	0.8598	0.8573
Schistosoma mansoni	hypothetical protein	0.0051	0.0209	0.0209
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0175	0.0175
Echinococcus granulosus	SAM and MBT domain containing protein	0.0051	0.0216	0.0041
Echinococcus multilocularis	polycomb protein SCMH1	0.0051	0.0216	0.0041
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0246	0.4238	1
Brugia malayi	Mitochondrial import inner membrane translocase subunit Tim17 family protein	0.0167	0.2609	0.2889
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.016	0.2462	0.2714
Trypanosoma cruzi	acetyl-CoA carboxylase	0.0111	0.1449	1
Schistosoma mansoni	hypothetical protein	0.0051	0.0209	0.0209
Entamoeba histolytica	hypothetical protein	0.0077	0.0756	0.5
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0058	0.0361	0.0189
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0058	0.0361	0.0189
Brugia malayi	Latrophilin receptor protein 2	0.0051	0.0209	0.004
Brugia malayi	Mitochondrial import inner membrane translocase subunit Tim17 family protein	0.0167	0.2609	0.2889
Brugia malayi	Calcitonin receptor-like protein seb-1	0.016	0.2462	0.2714
Schistosoma mansoni	tar DNA-binding protein	0.0457	0.8598	0.8598
Loa Loa (eye worm)	TAR-binding protein	0.0457	0.8598	1
Loa Loa (eye worm)	MBCTL1	0.0058	0.0361	0.0221
Echinococcus multilocularis	mitochondrial import inner membrane translocase subunit TIM23, putative	0.0167	0.2609	0.2477
Toxoplasma gondii	acetyl-CoA carboxylase ACC1	0.0179	0.2853	1
Trypanosoma brucei	acetyl-CoA carboxylase	0.0179	0.2853	1
Schistosoma mansoni	tar DNA-binding protein	0.0457	0.8598	0.8598
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0051	0.0209	0.004
Plasmodium falciparum	mitochondrial import inner membrane translocase subunit TIM23, putative	0.0167	0.2609	1
Schistosoma mansoni	tar DNA-binding protein	0.0457	0.8598	0.8598
Echinococcus granulosus	GPCR family 2	0.0051	0.0209	0.0035
Toxoplasma gondii	mitochondrial import inner membrane translocase subunit TIM10, putative	0.015	0.2255	0.7382
Trypanosoma brucei	3-methylcrotonyl-CoA carboxylase alpha subunit, putative	0.0068	0.0571	0.1741
Echinococcus granulosus	propionyl coenzyme A carboxylase alpha chain	0.0068	0.0571	0.0403
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0051	0.0209	0.0035
Echinococcus granulosus	expressed protein	0.015	0.2255	0.2117
Trichomonas vaginalis	set domain proteins, putative	0.0253	0.4377	0.5
Brugia malayi	hypothetical protein	0.0077	0.0756	0.0689
Echinococcus multilocularis	GPCR, family 2	0.0051	0.0209	0.0035
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0051	0.0209	0.0035
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0222	0.3745	0.4237
Toxoplasma gondii	acetyl-coA carboxylase ACC2	0.0179	0.2853	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0051	0.0209	0.004
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0058	0.0361	0.0361
Loa Loa (eye worm)	transport to inner mitochondrial membrane family member	0.015	0.2255	0.2469
Brugia malayi	Pre-SET motif family protein	0.0222	0.3745	0.4237
Schistosoma mansoni	tar DNA-binding protein	0.0457	0.8598	0.8598
Toxoplasma gondii	mitochondrial inner membrane translocase subunit TIM17, putative	0.0167	0.2609	0.8931
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0058	0.0361	0.0189
Schistosoma mansoni	hypothetical protein	0.0525	1	1
Mycobacterium ulcerans	acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1	0.0068	0.0571	0.5
Schistosoma mansoni	hypothetical protein	0.0109	0.1419	0.1419
Schistosoma mansoni	sex comb on midleg homolog	0.0051	0.0216	0.0216
Echinococcus granulosus	histone acetyltransferase MYST2	0.0058	0.0361	0.0189
Echinococcus multilocularis	acetyl coenzyme A carboxylase 1	0.0179	0.2853	0.2725
Schistosoma mansoni	acetyl-CoA carboxylase	0.0179	0.2853	0.2853

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-6.86	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-6.741	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-6.718	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-6.475	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-6.431	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-6.421	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-6.176	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-6.165	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5.729	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5.186	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (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: CHEMBL1985778

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 1646979