Detailed information for compound 1106165

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 374.861 | Formula: C20H23ClN2O3
  • H donors: 3 H acceptors: 3 LogP: 4.37 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(c(c1)/C=N/CCCCCCNC(=O)c1ccccc1O)O
  • InChi: 1S/C20H23ClN2O3/c21-16-9-10-18(24)15(13-16)14-22-11-5-1-2-6-12-23-20(26)17-7-3-4-8-19(17)25/h3-4,7-10,13-14,24-25H,1-2,5-6,11-12H2,(H,23,26)/b22-14+
  • InChiKey: IVCCDIUOKJQCRU-HYARGMPZSA-N  


Substructure search Similarity search

Network

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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 3-oxoacyl-[acyl-carrier-protein] synthase III Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium falciparum beta-ketoacyl-ACP synthase III Get druggable targets OG5_129509 All targets in OG5_129509
Plasmodium berghei apicoplast beta-ketoacyl-acyl carrier protein synthase III precursor, putative Get druggable targets OG5_129509 All targets in OG5_129509
Chlamydia trachomatis oxoacyl-ACP synthase III Get druggable targets OG5_129509 All targets in OG5_129509
Plasmodium knowlesi beta-ketoacyl-acyl carrier protein synthase III precursor, putative Get druggable targets OG5_129509 All targets in OG5_129509
Mycobacterium ulcerans beta-ketoacyl synthase-like protein Get druggable targets OG5_129509 All targets in OG5_129509
Mycobacterium ulcerans 3-oxoacyl-ACP synthase Get druggable targets OG5_129509 All targets in OG5_129509
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) Get druggable targets OG5_129509 All targets in OG5_129509
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase Get druggable targets OG5_129509 All targets in OG5_129509
Neospora caninum 3-oxoacyl-(acyl-carrier-protein) synthase III family protein, putative Get druggable targets OG5_129509 All targets in OG5_129509
Mycobacterium ulcerans 3-oxoacyl-ACP synthase Get druggable targets OG5_129509 All targets in OG5_129509
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative Get druggable targets OG5_129509 All targets in OG5_129509
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Conserved hypothetical protein 3-oxoacyl-[acyl-carrier-protein] synthase III 317 aa 265 aa 26.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis mitogen activated protein kinase 0.0058 0.0261 0.0261
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.0383 0.3335 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0137 0.1008 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0067 0.0346 0.0346
Onchocerca volvulus 0.0244 0.2019 1
Plasmodium vivax thioredoxin reductase, putative 0.0054 0.0221 0.0663
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0087 0.0529 0.0805
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0087 0.0529 1
Echinococcus multilocularis lamin 0.0118 0.0823 0.0823
Schistosoma mansoni neuropeptide receptor 0.0163 0.1251 0.1905
Loa Loa (eye worm) jmjC domain-containing protein 0.0067 0.0346 0.0636
Loa Loa (eye worm) hypothetical protein 0.0116 0.0803 0.1476
Loa Loa (eye worm) hypothetical protein 0.0159 0.1215 0.2234
Echinococcus multilocularis neuropeptide receptor 0.0163 0.1251 0.1251
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0087 0.0529 0.1524
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0058 0.0261 0.1291
Onchocerca volvulus Huntingtin homolog 0.0126 0.0904 0.4476
Loa Loa (eye worm) hypothetical protein 0.0057 0.0247 0.0453
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.042 0.368 0.368
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0087 0.0529 0.0972
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0118 0.0823 0.1513
Loa Loa (eye worm) hypothetical protein 0.0087 0.0529 0.0972
Loa Loa (eye worm) hypothetical protein 0.0605 0.5439 1
Brugia malayi glutathione reductase 0.0054 0.0221 0.0406
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0123 0.0877 0.2107
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0058 0.0261 0.1291
Loa Loa (eye worm) hypothetical protein 0.0126 0.0904 0.1662
Loa Loa (eye worm) hypothetical protein 0.0086 0.0523 0.0962
Schistosoma mansoni hypothetical protein 0.0086 0.0523 0.0797
Echinococcus granulosus thioredoxin glutathione reductase 0.0054 0.0221 0.0221
Mycobacterium tuberculosis Probable reductase 0.0123 0.0877 0.2107
Brugia malayi jmjC domain containing protein 0.0067 0.0346 0.0636
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0057 0.0247 0.0247
Echinococcus multilocularis lysine specific demethylase 5A 0.0067 0.0346 0.0346
Echinococcus granulosus GPCR family 2 0.0086 0.0523 0.0523
Loa Loa (eye worm) hypothetical protein 0.0186 0.1468 0.2699
Echinococcus multilocularis GPCR, family 2 0.0086 0.0523 0.0523
Loa Loa (eye worm) intermediate filament protein 0.0118 0.0823 0.1513
Schistosoma mansoni lamin 0.0118 0.0823 0.1254
Loa Loa (eye worm) hypothetical protein 0.0126 0.0904 0.1662
Echinococcus granulosus ubiquitin specific protease 41 0.0087 0.0529 0.0529
Echinococcus granulosus intermediate filament protein 0.0118 0.0823 0.0823
Echinococcus granulosus mitogen activated protein kinase 3 0.0058 0.0261 0.0261
Loa Loa (eye worm) hypothetical protein 0.0055 0.0226 0.0416
Schistosoma mansoni hypothetical protein 0.0086 0.0523 0.0797
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0087 0.0529 1
Loa Loa (eye worm) hypothetical protein 0.0093 0.0586 0.1078
Echinococcus granulosus neuropeptide receptor 0.0163 0.1251 0.1251
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0067 0.0346 0.0346
Trypanosoma brucei protein kinase, putative 0.0058 0.0261 0.1291
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0383 0.3335 0.5
Echinococcus granulosus lamin 0.0118 0.0823 0.0823
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0063 0.0306 0.0562
Brugia malayi Thioredoxin reductase 0.0054 0.0221 0.0406
Onchocerca volvulus Huntingtin homolog 0.0126 0.0904 0.4476
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0087 0.0529 1
Onchocerca volvulus 0.0159 0.1215 0.6017
Trichomonas vaginalis conserved hypothetical protein 0.0087 0.0529 0.1524
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0058 0.0261 0.1291
Brugia malayi latrophilin 2 splice variant baaae 0.0186 0.1468 0.2699
Echinococcus multilocularis microtubule associated protein 2 0.0724 0.6566 0.6566
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0087 0.0529 1
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0087 0.0529 0.1524
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.042 0.368 0.368
Echinococcus granulosus lamin dm0 0.0118 0.0823 0.0823
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0093 0.0586 0.1078
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0123 0.0877 0.2107
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0086 0.0523 0.0523
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0057 0.0247 0.0247
Chlamydia trachomatis oxoacyl-ACP synthase III 0.0383 0.3335 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0137 0.1008 0.2526
Onchocerca volvulus 0.0118 0.0823 0.4076
Echinococcus granulosus L aminoadipate semialdehyde 0.0093 0.0586 0.0586
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0383 0.3335 0.5
Schistosoma mansoni jumonji/arid domain-containing protein 0.0067 0.0346 0.0527
Mycobacterium tuberculosis Probable dehydrogenase 0.0123 0.0877 0.2107
Schistosoma mansoni hypothetical protein 0.0186 0.1468 0.2236
Echinococcus multilocularis G protein coupled receptor 139 0.0163 0.1251 0.1251
Onchocerca volvulus 0.0118 0.0823 0.4076
Loa Loa (eye worm) glutathione reductase 0.0054 0.0221 0.0406
Echinococcus granulosus lysine specific demethylase 5A 0.0067 0.0346 0.0346
Toxoplasma gondii thioredoxin reductase 0.0054 0.0221 0.8475
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0214 0.1739 0.3197
Brugia malayi Latrophilin receptor protein 2 0.0086 0.0523 0.0962
Schistosoma mansoni jumonji/arid domain-containing protein 0.0067 0.0346 0.0527
Schistosoma mansoni hypothetical protein 0.0086 0.0523 0.0797
Brugia malayi intermediate filament protein 0.0118 0.0823 0.1513
Echinococcus granulosus microtubule associated protein 2 0.0724 0.6566 0.6566
Brugia malayi Pre-SET motif family protein 0.0214 0.1739 0.3197
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0087 0.0529 0.0529
Loa Loa (eye worm) thioredoxin reductase 0.0054 0.0221 0.0406
Echinococcus granulosus mitogen activated protein kinase 0.0058 0.0261 0.0261
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0086 0.0523 0.0523
Loa Loa (eye worm) hypothetical protein 0.0118 0.0823 0.1513
Schistosoma mansoni microtubule-associated protein tau 0.0724 0.6566 1
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0058 0.0261 0.1291
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0058 0.0261 0.1291
Schistosoma mansoni hypothetical protein 0.0086 0.0523 0.0797
Echinococcus multilocularis tumor protein p63 0.1087 1 1
Plasmodium vivax glutathione reductase, putative 0.0054 0.0221 0.0663
Echinococcus multilocularis musashi 0.0118 0.0823 0.0823
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0058 0.0261 1
Trichomonas vaginalis set domain proteins, putative 0.0244 0.2019 1
Schistosoma mansoni jumonji domain containing protein 0.0067 0.0346 0.0527
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.0383 0.3335 1
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.0383 0.3335 1
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0087 0.0529 1
Brugia malayi hypothetical protein 0.0126 0.0904 0.1662
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0087 0.0529 1
Schistosoma mansoni intermediate filament proteins 0.0118 0.0823 0.1254
Schistosoma mansoni serine/threonine protein kinase 0.0058 0.0261 0.0397
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0087 0.0529 0.0805
Schistosoma mansoni lamin 0.0118 0.0823 0.1254
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.0383 0.3335 0.5
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0058 0.0261 0.1291
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0058 0.0261 0.1291
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0123 0.0877 0.2107
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0605 0.5439 1
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0058 0.0261 0.0479
Schistosoma mansoni cellular tumor antigen P53 0.0159 0.1215 0.1851
Loa Loa (eye worm) latrophilin receptor protein 2 0.0086 0.0523 0.0962
Brugia malayi Intermediate filament tail domain containing protein 0.0118 0.0823 0.1513
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0137 0.1008 0.2526
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0087 0.0529 0.0529
Echinococcus multilocularis thioredoxin glutathione reductase 0.0054 0.0221 0.0221
Echinococcus multilocularis ubiquitin specific protease 41 0.0087 0.0529 0.0529
Brugia malayi jmjC domain containing protein 0.0067 0.0346 0.0636
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0087 0.0529 0.0529
Brugia malayi MAP kinase sur-1 0.0058 0.0261 0.0479
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0272 0.2282 0.4196
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0087 0.0529 0.0529
Echinococcus multilocularis lamin dm0 0.0118 0.0823 0.0823
Loa Loa (eye worm) hypothetical protein 0.0055 0.0226 0.0416
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0383 0.3335 0.5
Echinococcus multilocularis L aminoadipate semialdehyde 0.0093 0.0586 0.0586
Brugia malayi Calcitonin receptor-like protein seb-1 0.0272 0.2282 0.4196
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0137 0.1008 0.2526
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0093 0.0586 0.0893
Brugia malayi cytoplasmic intermediate filament protein 0.0063 0.0306 0.0562
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0086 0.0523 0.0962
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0123 0.0877 0.2107
Onchocerca volvulus 0.0093 0.0586 0.2904
Echinococcus multilocularis mitogen activated protein kinase 3 0.0058 0.0261 0.0261

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 10 ug ml-1 Inhibition of Escherichia coli Beta-ketoacyl-ACP synthase III expressed in Escherichia coli BL21 (DE3) by liquid scintillation counting ChEMBL. 19884012

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

Bibliographic References

1 literature reference was collected for this gene.

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