TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 373.491 | Formula: C24H27N3O
H donors: 0 H acceptors: 2 LogP: 4.14 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: O=C1CC(CN1C1CCCCC1)c1nc2c(n1Cc1ccccc1)cccc2
InChi: 1S/C24H27N3O/c28-23-15-19(17-26(23)20-11-5-2-6-12-20)24-25-21-13-7-8-14-22(21)27(24)16-18-9-3-1-4-10-18/h1,3-4,7-10,13-14,19-20H,2,5-6,11-12,15-17H2
InChiKey: CPUZAXOMLNPYCN-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
Mycobacterium tuberculosis	NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trichomonas vaginalis	hypothetical protein	Get druggable targets OG5_130466	All targets in OG5_130466
Plasmodium vivax	enoyl-acyl carrier protein reductase	Get druggable targets OG5_130466	All targets in OG5_130466
Chlamydia trachomatis	enoyl-acyl-carrier protein reductase	Get druggable targets OG5_130466	All targets in OG5_130466
Wolbachia endosymbiont of Brugia malayi	enoyl-ACP reductase	Get druggable targets OG5_130466	All targets in OG5_130466
Plasmodium yoelii	enoyl-acyl carrier reductase	Get druggable targets OG5_130466	All targets in OG5_130466
Mycobacterium tuberculosis	NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase)	Get druggable targets OG5_130466	All targets in OG5_130466
Plasmodium falciparum	enoyl-acyl carrier reductase	Get druggable targets OG5_130466	All targets in OG5_130466
Mycobacterium ulcerans	enoyl-(acyl carrier protein) reductase	Get druggable targets OG5_130466	All targets in OG5_130466
Plasmodium berghei	enoyl-acyl carrier reductase	Get druggable targets OG5_130466	All targets in OG5_130466
Mycobacterium leprae	NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE)	Get druggable targets OG5_130466	All targets in OG5_130466
Neospora caninum	enoyl-acyl carrier reductase, putative	Get druggable targets OG5_130466	All targets in OG5_130466
Plasmodium knowlesi	enoyl-acyl carrier reductase, putative	Get druggable targets OG5_130466	All targets in OG5_130466
Toxoplasma gondii	enoyl-acyl carrier reductase ENR	Get druggable targets OG5_130466	All targets in OG5_130466

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
Leishmania major	protein kinase, putative	0.0073	0	0.5
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0083	0.0204	0.0204
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0083	0.0204	0.0204
Trypanosoma brucei	protein kinase, putative	0.0073	0	0.5
Brugia malayi	Uncoordinated protein 44	0.0125	0.109	0.9697
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0083	0.0204	0.0204
Schistosoma mansoni	tyrosine kinase	0.0083	0.0204	0.0204
Wolbachia endosymbiont of Brugia malayi	enoyl-ACP reductase	0.0223	0.3108	0.5
Brugia malayi	Death domain containing protein	0.0125	0.109	0.9697
Echinococcus multilocularis	Ankyrin	0.0125	0.109	0.109
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0083	0.0204	0.0204
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.0073	0	0.5
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0084	0.0232	0.0232
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0083	0.0204	0.0204
Schistosoma mansoni	tyrosine kinase	0.0083	0.0204	0.0204
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0083	0.0204	0.0204
Schistosoma mansoni	tyrosine kinase	0.0083	0.0204	0.0204
Brugia malayi	Protein kinase domain containing protein	0.0127	0.1117	1
Echinococcus granulosus	c src tyrosine kinase	0.0083	0.0204	0.0204
Mycobacterium ulcerans	enoyl-(acyl carrier protein) reductase	0.0223	0.3108	0.5
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0083	0.0204	0.0204
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0083	0.0204	0.0204
Echinococcus multilocularis	c src tyrosine kinase	0.0083	0.0204	0.0204
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0083	0.0204	0.0204
Echinococcus multilocularis	netrin receptor unc 5	0.0125	0.109	0.109
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0125	0.109	0.9697
Loa Loa (eye worm)	hypothetical protein	0.0125	0.109	1
Trypanosoma brucei	STE/STE11 serine/threonine-protein kinase, putative	0.0073	0	0.5
Schistosoma mansoni	tyrosine kinase	0.0083	0.0204	0.0204
Schistosoma mansoni	tyrosine kinase	0.0558	1	1
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0083	0.0204	0.0204
Echinococcus granulosus	tyrosine kinase	0.0083	0.0204	0.0204
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0125	0.109	1
Mycobacterium tuberculosis	NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase)	0.0223	0.3108	0.5
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0083	0.0204	0.0204
Echinococcus granulosus	death domain containing protein	0.0125	0.109	0.109
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0083	0.0204	0.0204
Echinococcus granulosus	tyrosine protein kinase Fps85D	0.0083	0.0204	0.0204
Loa Loa (eye worm)	hypothetical protein	0.0125	0.109	1
Mycobacterium leprae	NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE)	0.0223	0.3108	0.5
Schistosoma mansoni	netrin receptor unc5	0.0125	0.109	0.109
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0083	0.0204	0.0204
Echinococcus granulosus	Ankyrin	0.0125	0.109	0.109
Echinococcus granulosus	tyrosine kinase	0.0083	0.0204	0.0204
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0083	0.0204	0.0204
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0083	0.0204	0.0204
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0083	0.0204	0.0204
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0083	0.0204	0.0204
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0083	0.0204	0.0204
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0083	0.0204	0.0204
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0083	0.0204	1
Onchocerca volvulus	Netrin receptor homolog	0.0125	0.109	1
Plasmodium vivax	enoyl-acyl carrier protein reductase	0.0223	0.3108	0.5
Schistosoma mansoni	retinoblastoma-binding protein 4 (rbbp4)	0.0125	0.109	0.109
Echinococcus granulosus	ankyrin repeat and death domain containing protein	0.0125	0.109	0.109
Schistosoma mansoni	hypothetical protein	0.0125	0.109	0.109
Plasmodium falciparum	enoyl-acyl carrier reductase	0.0223	0.3108	1
Echinococcus granulosus	netrin receptor unc 5	0.0125	0.109	0.109
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0083	0.0204	0.0204
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0083	0.0204	0.0204
Echinococcus multilocularis	tyrosine protein kinase shark	0.0558	1	1
Toxoplasma gondii	enoyl-acyl carrier reductase ENR	0.0223	0.3108	1
Echinococcus granulosus	tyrosine protein kinase Srms	0.0083	0.0204	0.0204
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0083	0.0204	0.0204
Chlamydia trachomatis	enoyl-acyl-carrier protein reductase	0.0223	0.3108	0.5
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0083	0.0204	0.0204
Schistosoma mansoni	ankyrin 23/unc44	0.0125	0.109	0.109
Schistosoma mansoni	tyrosine kinase	0.0547	0.9768	0.9768
Echinococcus multilocularis	tyrosine protein kinase Fps85D	0.0083	0.0204	0.0204
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.0073	0	0.5
Echinococcus granulosus	tyrosine protein kinase Blk	0.0083	0.0204	0.0204
Schistosoma mansoni	tyrosine kinase	0.0083	0.0204	0.0204
Echinococcus multilocularis	ankyrin repeat and death domain containing protein	0.0125	0.109	0.109
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0083	0.0204	0.0204
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0083	0.0204	0.0204
Trichomonas vaginalis	hypothetical protein	0.0223	0.3108	0.5
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0083	0.0204	0.0204
Echinococcus multilocularis	tyrosine kinase	0.0083	0.0204	0.0204

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1 uM	Inhibition of Mycobacterium tuberculosis full length inhA expressed in Escherichia coli BL21 preincubated for 15 mins by fluorescence based assay in presence of NADH	ChEMBL.	24107081
MIC (functional)	> 64 uM	Antimycobacterial activity against Mycobacterium tuberculosis H37Rv ATCC 27294 assessed as parasite growth inhibition after 7 days by Alamar Blue assay	ChEMBL.	24107081

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: CHEMBL3088170

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 1840846