Detailed information for compound 1644861

Basic information

Technical information
  • TDR Targets ID: 1644861
  • Name: (4-amino-1-cyclohexenyl)methyl 2-cyclopropyl- 2-hydroxy-2-phenylacetate
  • MW: 301.38 | Formula: C18H23NO3
  • H donors: 2 H acceptors: 2 LogP: 1.71 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC1CCC(=CC1)COC(=O)C(c1ccccc1)(C1CC1)O
  • InChi: 1S/C18H23NO3/c19-16-10-6-13(7-11-16)12-22-17(20)18(21,15-8-9-15)14-4-2-1-3-5-14/h1-6,15-16,21H,7-12,19H2
  • InChiKey: NVDXAHVZTJDPLS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (4-amino-1-cyclohexenyl)methyl 2-cyclopropyl-2-hydroxy-2-phenyl-acetate
  • 2-cyclopropyl-2-hydroxy-2-phenylacetic acid (4-amino-1-cyclohexenyl)methyl ester
  • 2-cyclopropyl-2-hydroxy-2-phenyl-acetic acid (4-amino-1-cyclohexenyl)methyl ester
  • (4-amino-1-cyclohexenyl)methyl 2-cyclopropyl-2-hydroxy-2-phenyl-ethanoate
  • AIDS158305
  • NSC665877 (HYDROCHLORIDE SALT)
  • (4-Amino-1-cyclohexen-1-yl)methyl cyclopropyl(hydroxy)phenylacetate hydrochloride
  • NCI60_022817
  • AIDS-158305

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
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0152 0.1057 0.1041
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0089 0.0478 0.1431
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0105 0.0626 0.1701
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0079 0.0381 0.1015
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0152 0.1057 0.172
Mycobacterium ulcerans acyl-CoA synthetase 0.0105 0.0626 0.1701
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0427 0.3596 0.3584
Loa Loa (eye worm) hypothetical protein 0.0109 0.066 0.0685
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0152 0.1057 0.1041
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.081 0.7141 1
Schistosoma mansoni dihydrolipoamide S-acetyltransferase 0.0039 0.0017 0.0017
Loa Loa (eye worm) hypothetical protein 0.0039 0.0017 0.0018
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0074 0.0341 0.0905
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.1081 0.9638 1
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0079 0.0381 0.1015
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0105 0.0626 0.1701
Brugia malayi glutathione reductase 0.0043 0.0053 0.0055
Onchocerca volvulus 0.0109 0.066 1
Trypanosoma cruzi trypanothione reductase, putative 0.0043 0.0053 0.0059
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0089 0.0478 0.0646
Leishmania major 4-coumarate:coa ligase-like protein 0.0105 0.0626 0.061
Loa Loa (eye worm) hypothetical protein 0.0055 0.016 0.0166
Plasmodium vivax glutathione reductase, putative 0.0043 0.0053 0.005
Brugia malayi AMP-binding enzyme family protein 0.0105 0.0626 0.065
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0427 0.3596 0.5922
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0191 0.1419 1
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0152 0.1057 0.172
Plasmodium vivax acyl-CoA synthetase, putative 0.0079 0.0381 0.051
Schistosoma mansoni peptidase Clp (S14 family) 0.0089 0.0478 0.0478
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.0039 0.0017 0.0017
Echinococcus granulosus thioredoxin glutathione reductase 0.0044 0.0058 0.0041
Brugia malayi Probable ClpP-like protease 0.0089 0.0478 0.0496
Mycobacterium tuberculosis Acetyl/propionyl-CoA carboxylase (beta subunit) AccD6 0.0152 0.1057 0.2905
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0089 0.0478 1
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0152 0.1057 0.2905
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0191 0.1419 0.5
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0089 0.0478 0.0646
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0427 0.3596 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0109 0.0664 0.1807
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0089 0.0478 0.1286
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0089 0.0478 0.1286
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0098 0.0563 0.1524
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.112 1 1
Toxoplasma gondii pyruvate carboxylase 0.0427 0.3596 0.3584
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0427 0.3596 1
Wolbachia endosymbiont of Brugia malayi carbamoyl phosphate synthase large subunit 0.0096 0.0546 0.1476
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0055 0.016 0.0166
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0152 0.1057 0.1041
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0105 0.0626 0.1701
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0427 0.3596 0.5922
Echinococcus multilocularis tumor protein p63 0.0743 0.6523 0.6516
Echinococcus multilocularis thioredoxin glutathione reductase 0.0044 0.0058 0.0041
Brugia malayi dihydrolipoamide S-acetyltransferase precursor, putative 0.0039 0.0017 0.0018
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0074 0.0341 0.0905
Mycobacterium ulcerans carbamoyl phosphate synthase large subunit 0.0096 0.0546 0.1476
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0152 0.1057 0.2905
Loa Loa (eye worm) hypothetical protein 0.0039 0.0017 0.0018
Loa Loa (eye worm) hypothetical protein 0.0105 0.0626 0.065
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0109 0.0664 0.1807
Echinococcus multilocularis peptidase Clp (S14 family) 0.0058 0.0194 0.0177
Mycobacterium leprae Probable propyonyl-CoA carboxylase beta chain 4 AccD4 (Pccase) 0.0152 0.1057 0.2905
Mycobacterium tuberculosis Probable reductase 0.0098 0.0563 0.1524
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0427 0.3596 0.3584
Mycobacterium tuberculosis Probable dehydrogenase 0.0098 0.0563 0.1524
Loa Loa (eye worm) MH2 domain-containing protein 0.0136 0.0911 0.0945
Loa Loa (eye worm) hypothetical protein 0.0105 0.0626 0.065
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0427 0.3596 1
Mycobacterium ulcerans pyruvate carboxylase 0.0427 0.3596 1
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.0039 0.0017 0.0017
Loa Loa (eye worm) thioredoxin reductase 0.0043 0.0053 0.0055
Plasmodium vivax thioredoxin reductase, putative 0.0043 0.0053 0.005
Loa Loa (eye worm) glutathione reductase 0.0043 0.0053 0.0055
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0152 0.1057 0.1057
Leishmania major 4-coumarate:coa ligase-like protein 0.0105 0.0626 0.061
Mycobacterium ulcerans hypothetical protein 0.0105 0.0626 0.1701
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0096 0.0546 0.0546
Leishmania major trypanothione reductase 0.0043 0.0053 0.0036
Loa Loa (eye worm) hypothetical protein 0.0079 0.0381 0.0395
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0089 0.0478 0.1286
Chlamydia trachomatis acetyl-coenzyme A carboxylase carboxyl transferase subunit beta 0.0152 0.1057 0.3233
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0427 0.3596 0.3596
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0089 0.0478 0.0461
Trypanosoma cruzi glutamine dependent carbamoyl-phosphate synthase, putative 0.0096 0.0546 0.0874
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0096 0.0546 0.0546
Mycobacterium leprae ACETYL/PROPIONYL-CoA CARBOXYLASE (BETA SUBUNIT) ACCD6 0.0152 0.1057 0.2905
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0105 0.0626 0.1701
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0058 0.0194 0.0494
Schistosoma mansoni acetyl-CoA carboxylase 0.112 1 1
Mycobacterium tuberculosis Probable propionyl-CoA carboxylase beta chain 5 AccD5 (pccase) (propanoyl-CoA:carbon dioxide ligase) 0.0152 0.1057 0.2905
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0109 0.0664 0.1807
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0074 0.0341 0.0905
Brugia malayi Lipoamide acyltransferase component of branched-chain alpha-keto aciddehydrogenase complex, mitochondrial precursor 0.0039 0.0017 0.0018
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0098 0.0563 0.1524
Mycobacterium tuberculosis Probable oxidoreductase 0.0109 0.0664 0.1807
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0152 0.1057 0.1041
Brugia malayi Dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex, mitochondrial precursor, puta 0.0039 0.0017 0.0018
Leishmania major 4-coumarate:coa ligase-like protein 0.0105 0.0626 0.061
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0427 0.3596 0.3584
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0152 0.1057 0.2905
Loa Loa (eye worm) hypothetical protein 0.0079 0.0381 0.0395
Brugia malayi Calcitonin receptor-like protein seb-1 0.0055 0.016 0.0166
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0427 0.3596 0.3596
Toxoplasma gondii carbamoylphosphate synthetase 0.0096 0.0546 0.0529
Brugia malayi Thioredoxin reductase 0.0043 0.0053 0.0055
Loa Loa (eye worm) hypothetical protein 0.0089 0.0478 0.0496
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0427 0.3596 1
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0089 0.0478 0.1286
Echinococcus granulosus peptidase Clp S14 family 0.0058 0.0194 0.0177
Brugia malayi AMP-binding enzyme family protein 0.0105 0.0626 0.065
Brugia malayi AMP-binding enzyme family protein 0.0105 0.0626 0.065
Loa Loa (eye worm) hypothetical protein 0.0079 0.0381 0.0395
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0055 0.016 0.0166
Loa Loa (eye worm) hypothetical protein 0.0105 0.0626 0.065
Chlamydia trachomatis biotin carboxylase 0.0387 0.3233 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0105 0.0626 0.1701
Loa Loa (eye worm) hypothetical protein 0.0079 0.0381 0.0395
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0058 0.0194 0.0494
Mycobacterium leprae Probable propionyl-CoA carboxylase beta chain 5 AccD5 (PCCASE) (PROPANOYL-COA:CARBON DIOXIDE LIGASE) 0.0152 0.1057 0.2905
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0098 0.0563 0.1524
Trypanosoma cruzi acetyl-CoA carboxylase 0.0693 0.606 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0089 0.0478 0.1431
Trypanosoma cruzi glutamine-dependent carbamoyl-phosphate synthetase, putative 0.0096 0.0546 0.0874
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0043 0.0053 0.0099
Plasmodium falciparum acyl-CoA synthetase 0.0079 0.0381 0.051
Loa Loa (eye worm) hypothetical protein 0.0039 0.0017 0.0018
Brugia malayi MH2 domain containing protein 0.0136 0.0911 0.0945
Echinococcus granulosus tumor protein p63 0.0743 0.6523 0.6516
Schistosoma mansoni cellular tumor antigen P53 0.0109 0.066 0.066
Plasmodium falciparum carbamoyl phosphate synthetase 0.0096 0.0546 0.0742
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0089 0.0478 0.0461
Trypanosoma brucei acetyl-CoA carboxylase 0.112 1 1
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0427 0.3596 1
Trypanosoma brucei unspecified product 0.028 0.2246 0.2232
Schistosoma mansoni pyruvate carboxylase 0.0427 0.3596 0.3596
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0098 0.0563 0.1524
Leishmania major carbamoyl-phosphate synthase, putative 0.0096 0.0546 0.0529
Loa Loa (eye worm) hypothetical protein 0.0079 0.0381 0.0395
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0089 0.0478 0.0461
Plasmodium vivax carbamoyl phosphate synthetase, putative 0.0096 0.0546 0.0742
Schistosoma mansoni dihydrolipoamide succinyltransferase component of 2-oxoglutarate dehydrogenase 0.0039 0.0017 0.0017
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0427 0.3596 0.3584
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0089 0.0478 0.0461
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0074 0.0341 0.0905
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0152 0.1057 0.2905
Schistosoma mansoni aspartate carbamoyltransferase 0.0096 0.0546 0.0546
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.0152 0.1057 0.1041
Trypanosoma brucei glutamine hydrolysing (not ammonia-dependent) carbomoyl phosphate synthase, putative 0.0096 0.0546 0.0529
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0152 0.1057 0.2905
Plasmodium falciparum glutathione reductase 0.0043 0.0053 0.005
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0427 0.3596 0.3584
Leishmania major acetyl-CoA carboxylase, putative 0.112 1 1
Toxoplasma gondii thioredoxin reductase 0.0043 0.0053 0.0036
Leishmania major carboxylase, putative 0.0427 0.3596 0.3584
Loa Loa (eye worm) transcription factor SMAD2 0.0136 0.0911 0.0945
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.081 0.7141 1
Plasmodium falciparum thioredoxin reductase 0.0043 0.0053 0.005
Brugia malayi Carboxyl transferase domain containing protein 0.1081 0.9638 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0105 0.0626 0.1701
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0105 0.0626 0.1701
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0098 0.0563 0.1524
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.0152 0.1057 0.1041
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0079 0.0381 0.113
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0152 0.1057 0.172
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0105 0.0626 0.1701
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0152 0.1057 0.2905
Trypanosoma brucei trypanothione reductase 0.0043 0.0053 0.0036
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0105 0.0626 0.1701
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0152 0.1057 0.2905
Mycobacterium ulcerans acyl-CoA synthetase 0.0105 0.0626 0.1701
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0427 0.3596 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0427 0.3596 1
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.112 1 1
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.112 1 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0058 0.0194 0.0494

Activities

No activities found for this compound.

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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