Detailed information for compound 1646585

Basic information

Technical information
  • TDR Targets ID: 1646585
  • Name: 2-amino-7-(1-cyclohexa-2,4-dienyl-phenylphosp horyl)heptanoic acid
  • MW: 347.388 | Formula: C19H26NO3P
  • H donors: 2 H acceptors: 3 LogP: 0.29 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(CCCCCP(=O)(c1ccccc1)C1CC=CC=C1)N
  • InChi: 1S/C19H26NO3P/c20-18(19(21)22)14-8-3-9-15-24(23,16-10-4-1-5-11-16)17-12-6-2-7-13-17/h1-2,4-7,10-12,17-18H,3,8-9,13-15,20H2,(H,21,22)
  • InChiKey: MPRXIYJLNGKBGR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-amino-7-(1-cyclohexa-2,4-dienyl-phenyl-phosphoryl)heptanoic acid
  • 2-amino-7-(1-cyclohexa-2,4-dienyl-phenyl-phosphoryl)enanthic acid
  • NCI60_025607
  • 2-Amino-7-(2,4-cyclohexadien-1-yl(phenyl)phosphoryl)heptanoic acid
  • AIDS-146131
  • AIDS146131
  • NSC672111

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
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans Type I modular polyketide synthase 0.0135 0.1225 0.5825
Loa Loa (eye worm) hypothetical protein 0.0115 0.0974 0.4003
Loa Loa (eye worm) hypothetical protein 0.0226 0.2433 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0339 0.3918 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0339 0.3918 1
Mycobacterium ulcerans polyketide synthase Pks13 0.0201 0.2104 1
Echinococcus multilocularis geminin 0.0196 0.204 0.204
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0135 0.1225 0.4131
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0108 0.0878 0.4176
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0135 0.1225 0.4352
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0339 0.3918 1
Brugia malayi MH2 domain containing protein 0.0138 0.1275 0.4528
Leishmania major hypothetical protein, conserved 0.0042 0 0.5
Mycobacterium ulcerans Type I modular polyketide synthase 0.0135 0.1225 0.5825
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0255 0.2816 1
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0143 0.1336 0.6349
Loa Loa (eye worm) hypothetical protein 0.0075 0.0445 0.1827
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0201 0.2104 0.7092
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0097 0.0725 0.2445
Mycobacterium leprae Polyketide synthase Pks13 0.0201 0.2104 1
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0068 0.0347 0.2598
Echinococcus granulosus geminin 0.0196 0.204 0.204
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0 0.5
Brugia malayi AMP-binding enzyme family protein 0.0126 0.1109 0.3938
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0126 0.1109 0.3738
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0266 0.2966 1
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0 0.5
Mycobacterium ulcerans thioesterase 0.0112 0.0929 0.4418
Mycobacterium ulcerans fatty acid synthase Fas 0.0042 0.0007 0.0035
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0339 0.3918 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0108 0.0878 0.4176
Toxoplasma gondii type I fatty acid synthase, putative 0.0143 0.1336 1
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0201 0.2104 0.7092
Loa Loa (eye worm) fatty acid synthase 0.0133 0.1202 0.494
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0089 0.0624 0.2966
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0076 0.0459 0.1548
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0143 0.1336 0.4503
Brugia malayi Calcitonin receptor-like protein seb-1 0.0115 0.0974 0.3459
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0339 0.3918 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0135 0.1225 0.5825
Schistosoma mansoni microtubule-associated protein tau 0.0799 1 1
Mycobacterium tuberculosis Polyketide synthase Pks2 0.013 0.1171 0.3948
Mycobacterium ulcerans thioesterase TesA 0.0112 0.0929 0.4418
Mycobacterium ulcerans polyketide synthase Pks9 0.0089 0.0624 0.2966
Loa Loa (eye worm) hypothetical protein 0.0079 0.0492 0.202
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.011 0.0902 0.304
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0339 0.3918 1
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0087 0.0602 0.4504
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0135 0.1225 0.5825
Loa Loa (eye worm) transcription factor SMAD2 0.0138 0.1275 0.524
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0108 0.0878 0.4176
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0165 0.1632 0.7759
Treponema pallidum fructose-bisphosphate aldolase 0.0339 0.3918 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0143 0.1336 0.6349
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0143 0.1336 0.6349
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0135 0.1225 0.5825
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0115 0.0974 0.4003
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0143 0.1336 0.6349
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0339 0.3918 1
Onchocerca volvulus 0.0126 0.1109 0.4183
Mycobacterium leprae Probable polyketide synthase Pks1 0.0143 0.1336 0.6349
Echinococcus multilocularis microtubule associated protein 2 0.0799 1 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0339 0.3918 0.5
Toxoplasma gondii type I fatty acid synthase, putative 0.0096 0.0714 0.5343
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0165 0.1632 0.5503
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0135 0.1225 0.4131
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0143 0.1336 0.4503
Mycobacterium leprae PROBABLE FATTY ACID SYNTHASE FAS (FATTY ACID SYNTHETASE) 0.0042 0.0007 0.0035
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0046 0.006 0.0202
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0054 0.0168 0.0565
Trypanosoma brucei hypothetical protein, conserved 0.0042 0 0.5
Mycobacterium ulcerans polyketide synthase 0.0135 0.1225 0.5825
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0135 0.1225 0.4131
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0135 0.1225 0.5825
Onchocerca volvulus Fatty acid synthase homolog 0.0243 0.2651 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0339 0.3918 1
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0143 0.1336 0.4503
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0112 0.0929 0.4418
Schistosoma mansoni hypothetical protein 0.0196 0.204 0.204
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0165 0.1632 0.7759
Schistosoma mansoni hypothetical protein 0.0079 0.0492 0.0492
Giardia lamblia Fructose-bisphosphate aldolase 0.0339 0.3918 0.5
Loa Loa (eye worm) acyl carrier protein 0.0062 0.0266 0.1094
Mycobacterium ulcerans polyketide synthase 0.0143 0.1336 0.6349
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.013 0.1171 0.3948
Onchocerca volvulus 0.0234 0.2541 0.9584
Brugia malayi latrophilin 2 splice variant baaae 0.0079 0.0492 0.1746
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0042 0.0007 0.0025
Schistosoma mansoni hypothetical protein 0.0196 0.204 0.204
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0339 0.3918 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0138 0.1275 0.524
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0126 0.1109 0.4557
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0089 0.0624 0.2966
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0115 0.0974 0.3459
Mycobacterium tuberculosis Probable thioesterase TesA 0.0112 0.0929 0.3133
Plasmodium vivax hypothetical protein, conserved 0.0042 0 0.5

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4 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
GI50 (functional) -4 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) -4 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) -4 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) -4 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) -4 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) -4 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) -4 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) -4 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) -4 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

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

No literature references available for this target.

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