TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 430.456 | Formula: C24H22N4O4
H donors: 1 H acceptors: 3 LogP: 2.85 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccn2c(c1C(=O)N)nc(c2)c1cccc(c1)c1cncc(c1)O[C@@H]1COCC1
InChi: 1S/C24H22N4O4/c1-30-21-5-7-28-13-20(27-24(28)22(21)23(25)29)16-4-2-3-15(9-16)17-10-19(12-26-11-17)32-18-6-8-31-14-18/h2-5,7,9-13,18H,6,8,14H2,1H3,(H2,25,29)/t18-/m0/s1
InChiKey: NNGALNNNCIJMGT-SFHVURJKSA-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
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0064	0.0727	0.2294
Entamoeba histolytica	hypothetical protein	0.0035	0.0281	0.29
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0317	0.1087
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0028	0.018	0.018
Loa Loa (eye worm)	hypothetical protein	0.0017	0.001	0.0003
Loa Loa (eye worm)	hypothetical protein	0.0041	0.038	0.1312
Echinococcus multilocularis	zinc finger protein	0.0019	0.0037	0.0037
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0023	0.0099	0.0262
Echinococcus multilocularis	jumonji domain containing protein	0.0039	0.0349	0.0349
Brugia malayi	mbt repeat family protein	0.0046	0.0455	0.1301
Plasmodium falciparum	phd finger protein, putative	0.0028	0.018	0.05
Schistosoma mansoni	jumonji domain containing protein	0.0074	0.0874	0.0874
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0028	0.0174	0.0174
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0053	0.0553	0.1659
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0202	0.2839	1
Schistosoma mansoni	hypothetical protein	0.002	0.0053	0.0053
Echinococcus granulosus	histone lysine methyltransferase setb	0.0046	0.0444	0.0444
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0183	0.254	0.254
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0029	0.019	0.0032
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.019	0.019
Mycobacterium ulcerans	peptide deformylase	0.0239	0.3409	1
Echinococcus multilocularis	polycomb protein SCMH1	0.0046	0.0455	0.0455
Loa Loa (eye worm)	hypothetical protein	0.004	0.0352	0.1211
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0053	0.0553	0.0553
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0064	0.0727	0.2538
Echinococcus granulosus	lysine specific demethylase 5A	0.0036	0.0299	0.0299
Schistosoma mansoni	zinc finger protein	0.0019	0.0037	0.0037
Brugia malayi	PHD-finger family protein	0.0028	0.018	0.0295
Loa Loa (eye worm)	hypothetical protein	0.0017	0.001	0.0003
Echinococcus granulosus	jumonji domain containing protein	0.0039	0.0349	0.0349
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0058	0.0634	0.0634
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0036	0.0299	0.0299
Brugia malayi	Pre-SET motif family protein	0.0029	0.019	0.0333
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0035	0.0281	0.0281
Mycobacterium tuberculosis	Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase)	0.0239	0.3409	1
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0022	0.0082	0.0082
Onchocerca volvulus	Alhambra homolog	0.0028	0.018	0.0255
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0023	0.0099	0.0262
Giardia lamblia	PHD finger protein 15	0.0028	0.018	0.5
Schistosoma mansoni	sex comb on midleg homolog	0.0046	0.0455	0.0455
Entamoeba histolytica	hypothetical protein	0.0035	0.0281	0.29
Trypanosoma cruzi	Peptide deformylase 2, putative	0.0091	0.1144	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0036	0.0299	0.1026
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0023	0.0099	0.0262
Loa Loa (eye worm)	hypothetical protein	0.0017	0.001	0.0003
Plasmodium vivax	hypothetical protein, conserved	0.0028	0.018	0.05
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0064	0.0727	0.0727
Echinococcus granulosus	PHD finger protein rhinoceros	0.0028	0.018	0.018
Schistosoma mansoni	hypothetical protein	0.0035	0.0281	0.0281
Echinococcus multilocularis	peregrin	0.0031	0.0215	0.0215
Loa Loa (eye worm)	jmjC domain-containing protein	0.0058	0.0641	0.2233
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0023	0.0099	0.0262
Onchocerca volvulus		0.023	0.3266	1
Echinococcus granulosus	peregrin	0.0031	0.0215	0.0215
Trichomonas vaginalis	set domain proteins, putative	0.023	0.3266	0.5
Trypanosoma cruzi	polypeptide deformylase-like protein, putative	0.0091	0.1144	1
Mycobacterium ulcerans	hypothetical protein	0.0023	0.0099	0.0262
Plasmodium vivax	SET domain protein, putative	0.0029	0.019	0.0531
Loa Loa (eye worm)	hypothetical protein	0.0028	0.018	0.0603
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0064	0.0727	0.0727
Loa Loa (eye worm)	mbt repeat family protein	0.0046	0.0455	0.1577
Brugia malayi	jmjC domain containing protein	0.0036	0.0299	0.0732
Entamoeba histolytica	hypothetical protein	0.0035	0.0281	0.29
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.0281	0.0281
Plasmodium falciparum	peptide deformylase	0.0239	0.3409	1
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.0028	0.018	0.018
Onchocerca volvulus		0.0046	0.0455	0.1125
Echinococcus granulosus	transcription factor Dp 1	0.0037	0.0314	0.0314
Onchocerca volvulus		0.0029	0.019	0.0288
Brugia malayi	mbt repeat family protein	0.0046	0.0455	0.1301
Chlamydia trachomatis	peptide deformylase	0.0239	0.3409	1
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0053	0.0553	0.0553
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0064	0.0727	0.6014
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.0281	0.0281
Schistosoma mansoni	hypothetical protein	0.0282	0.4055	0.4055
Leishmania major	polypeptide deformylase-like protein, putative	0.0091	0.1144	1
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0035	0.0281	0.0281
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0064	0.0727	0.0727
Echinococcus granulosus	histone acetyltransferase MYST2	0.0053	0.0553	0.0553
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0444	0.1535
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0797	0.2786
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.0281	0.0281
Brugia malayi	PHD-finger family protein	0.0024	0.0117	0.0065
Plasmodium vivax	peptide deformylase, putative	0.0239	0.3409	1
Echinococcus multilocularis	microtubule associated protein 2	0.067	1	1
Wolbachia endosymbiont of Brugia malayi	peptide deformylase	0.0239	0.3409	0.5
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0455	0.1577
Brugia malayi	Pre-SET motif family protein	0.0202	0.2839	1
Echinococcus granulosus	fetal alzheimer antigen falz	0.0022	0.0082	0.0082
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0099	0.0317
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0029	0.019	0.019
Treponema pallidum	polypeptide deformylase (def)	0.0239	0.3409	0.5
Echinococcus multilocularis	lysine specific demethylase 5A	0.0034	0.0271	0.0271
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0489	0.1697
Trypanosoma cruzi	polypeptide deformylase-like protein, putative	0.0091	0.1144	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0099	0.0317
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0099	0.0262
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0053	0.0553	0.0553
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0036	0.0299	0.0299
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0022	0.0082	0.0082
Entamoeba histolytica	hypothetical protein	0.0035	0.0281	0.29
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0093	0.1165	0.1165
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0183	0.254	0.254
Echinococcus granulosus	zinc finger protein	0.0019	0.0037	0.0037
Mycobacterium leprae	PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE)	0.0239	0.3409	1
Trypanosoma cruzi	Peptide deformylase 2, putative	0.0091	0.1144	1
Trypanosoma brucei	Polypeptide deformylase 1	0.0091	0.1144	1
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0046	0.0455	0.0455
Loa Loa (eye worm)	MBCTL1	0.0053	0.0553	0.1924
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0053	0.0553	0.0553
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0093	0.1165	0.1165
Onchocerca volvulus	Polycomb protein Sfmbt homolog	0.0046	0.0455	0.1125
Schistosoma mansoni	bromodomain containing protein	0.0061	0.0687	0.0687
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0046	0.0444	0.0444
Loa Loa (eye worm)	hypothetical protein	0.0017	0.001	0.0003
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0058	0.0634	0.0634
Brugia malayi	jmjC domain containing protein	0.0093	0.1165	0.3892
Trypanosoma brucei	Peptide deformylase 2	0.0091	0.1144	1
Echinococcus granulosus	SAM and MBT domain containing protein	0.0046	0.0455	0.0455
Schistosoma mansoni	microtubule-associated protein tau	0.067	1	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.001	0.0003
Loa Loa (eye worm)	PHD-finger family protein	0.002	0.0053	0.0156
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0099	0.0262
Toxoplasma gondii	hypothetical protein	0.0239	0.3409	1
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0046	0.0455	0.0455
Schistosoma mansoni	sex comb on midleg homolog	0.0046	0.0455	0.0455
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0046	0.0444	0.0444
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0023	0.0099	0.0262
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0046	0.0444	0.0444
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0099	0.0262
Brugia malayi	Bromodomain containing protein	0.0037	0.0316	0.0791
Echinococcus granulosus	polycomb protein SCMH1	0.0046	0.0455	0.0455
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0099	0.0317
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0064	0.0727	1
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0029	0.019	0.019
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0023	0.0099	0.0262
Loa Loa (eye worm)	PHD-finger family protein	0.0028	0.018	0.0603
Brugia malayi	Bromodomain containing protein	0.0073	0.0861	0.2781
Brugia malayi	hypothetical protein	0.0035	0.0281	0.0665
Schistosoma mansoni	hypothetical protein	0.0028	0.018	0.018
Brugia malayi	Bromodomain containing protein	0.0031	0.0215	0.0424
Echinococcus multilocularis	transcription factor Dp 1	0.0037	0.0314	0.0314
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0553	0.1924

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (ADMET)	> 100 uM	Cytotoxicity against human A549 cells	ChEMBL.	23867166
MIC (functional)	= 12.5 uM	Antimycobacterial activity against Mycobacterium tuberculosis H37Rv ATCC 27294 after 7 days by broth microdilution method	ChEMBL.	23867166

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: CHEMBL2414331

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 1772558