Detailed information for compound 277394

Basic information

Technical information
  • TDR Targets ID: 277394
  • Name: [2,6-di(propan-2-yl)phenyl] 3-[2,6-bis(dimeth ylamino)anilino]-3-oxopropanoate
  • MW: 425.564 | Formula: C25H35N3O3
  • H donors: 1 H acceptors: 2 LogP: 5.73 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1c(cccc1N(C)C)N(C)C)CC(=O)Oc1c(cccc1C(C)C)C(C)C
  • InChi: 1S/C25H35N3O3/c1-16(2)18-11-9-12-19(17(3)4)25(18)31-23(30)15-22(29)26-24-20(27(5)6)13-10-14-21(24)28(7)8/h9-14,16-17H,15H2,1-8H3,(H,26,29)
  • InChiKey: DBAZMVZJGJPOCS-UHFFFAOYSA-N  

Network

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Synonyms

  • (2,6-diisopropylphenyl) 3-[2,6-bis(dimethylamino)anilino]-3-oxo-propanoate
  • 3-[2,6-bis(dimethylamino)anilino]-3-oxopropanoic acid (2,6-diisopropylphenyl) ester
  • [2,6-di(propan-2-yl)phenyl] 3-[[2,6-bis(dimethylamino)phenyl]amino]-3-oxo-propanoate
  • 3-[2,6-bis(dimethylamino)anilino]-3-keto-propionic acid (2,6-diisopropylphenyl) ester
  • [2,6-di(propan-2-yl)phenyl] 3-[[2,6-bis(dimethylamino)phenyl]amino]-3-oxopropanoate
  • (2,6-diisopropylphenyl) 3-[[2,6-bis(dimethylamino)phenyl]amino]-3-oxo-propanoate
  • 3-[[2,6-bis(dimethylamino)phenyl]amino]-3-oxopropanoic acid (2,6-diisopropylphenyl) ester
  • 3-[[2,6-bis(dimethylamino)phenyl]amino]-3-keto-propionic acid (2,6-diisopropylphenyl) ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Oryctolagus cuniculus Acyl-CoA:cholesterol acyltransferase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus sterol O acyltransferase 1 Get druggable targets OG5_133487 All targets in OG5_133487
Schistosoma mansoni sterol O-acyltransferase 1 Get druggable targets OG5_133487 All targets in OG5_133487
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133487 All targets in OG5_133487
Echinococcus multilocularis sterol O acyltransferase 1 Get druggable targets OG5_133487 All targets in OG5_133487
Schistosoma japonicum ko:K00637 sterol O-acyltransferase [EC2.3.1.26], putative Get druggable targets OG5_133487 All targets in OG5_133487
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133487 All targets in OG5_133487

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Neospora caninum sterol O-acyltransferase, putative Acyl-CoA:cholesterol acyltransferase   305 aa 258 aa 20.2 %
Dictyostelium discoideum diacylglycerol O-acyltransferase 1 Acyl-CoA:cholesterol acyltransferase   305 aa 278 aa 21.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi mbt repeat family protein 0.0052 0.0016 0.0016
Trichomonas vaginalis conserved hypothetical protein 0.0044 0.0002 0.0112
Loa Loa (eye worm) cytochrome P450 family protein 0.031 0.0446 0.0446
Mycobacterium leprae Conserved hypothetical protein 0.0084 0.0068 1
Trichomonas vaginalis conserved hypothetical protein 0.0044 0.0002 0.0112
Toxoplasma gondii PHD-finger domain-containing protein 0.0066 0.0038 0.0136
Echinococcus granulosus cytochrome P450 2K1 0.0084 0.0068 0.0066
Brugia malayi Cytochrome P450 family protein 0.0118 0.0126 0.0126
Trichomonas vaginalis CMGC family protein kinase 0.014 0.0162 1
Brugia malayi Heterochromatin protein 1 0.0077 0.0056 0.0056
Plasmodium vivax hypothetical protein, conserved 0.0066 0.0038 1
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0046 0.0005 0.0102
Brugia malayi MAP kinase sur-1 0.014 0.0162 0.0162
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.014 0.0162 0.0095
Brugia malayi Bromodomain containing protein 0.0066 0.0038 0.0038
Mycobacterium leprae putative cytochrome p450 0.0084 0.0068 1
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0044 0.0002 0.0112
Loa Loa (eye worm) CMGC/MAPK/JNK protein kinase 0.048 0.0731 0.0731
Trichomonas vaginalis chromobox protein, putative 0.0046 0.0005 0.0336
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0066 0.0038 0.0225
Loa Loa (eye worm) hypothetical protein 0.1625 0.2642 0.2642
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0084 0.0068 1
Echinococcus multilocularis geminin 0.0195 0.0254 0.0252
Echinococcus granulosus peregrin 0.0066 0.0038 0.0036
Trichomonas vaginalis conserved hypothetical protein 0.0044 0.0002 0.0112
Schistosoma mansoni hypothetical protein 0.0195 0.0254 0.1574
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0084 0.0068 1
Loa Loa (eye worm) TK/FAK protein kinase 0.1015 0.1624 0.1624
Echinococcus multilocularis mitogen activated protein kinase 14 0.6031 1 1
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0084 0.0068 1
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0207 0.0274 0.0272
Trichomonas vaginalis CMGC family protein kinase 0.014 0.0162 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.014 0.0162 0.0095
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0118 0.0126 1
Echinococcus granulosus discoidin domain receptor 0.0352 0.0515 0.0514
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.006 0.0028 0.0026
Schistosoma mansoni cytochrome P450 0.0084 0.0068 0.0415
Toxoplasma gondii PHD-finger domain-containing protein 0.0066 0.0038 0.0136
Plasmodium falciparum phd finger protein, putative 0.0066 0.0038 1
Trichomonas vaginalis hypothetical protein 0.0044 0.0002 0.0112
Echinococcus multilocularis mitogen activated protein kinase 3 0.014 0.0162 0.016
Loa Loa (eye worm) hypothetical protein 0.0264 0.0369 0.0369
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0084 0.0068 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0118 0.0126 0.0126
Brugia malayi PHD-finger family protein 0.0066 0.0038 0.0038
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0084 0.0068 1
Echinococcus granulosus polycomb protein SCMH1 0.0052 0.0016 0.0014
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0084 0.0068 1
Echinococcus granulosus chromobox protein 1 0.0077 0.0056 0.0054
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 0.6031 1 1
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.006 0.0028 0.0028
Schistosoma mansoni jumonji/arid domain-containing protein 0.0079 0.0061 0.0369
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0084 0.0068 1
Trichomonas vaginalis conserved hypothetical protein 0.0044 0.0002 0.0112
Schistosoma mansoni jumonji domain containing protein 0.0171 0.0213 0.1321
Leishmania major cytochrome p450-like protein 0.0118 0.0126 0.0058
Brugia malayi Cytochrome P450 family protein 0.0118 0.0126 0.0126
Echinococcus granulosus PHD finger protein rhinoceros 0.0066 0.0038 0.0036
Echinococcus multilocularis c Jun NH2 terminal kinase 0.048 0.0731 0.0729
Echinococcus multilocularis SAM and MBT domain containing protein 0.0052 0.0016 0.0014
Echinococcus multilocularis histone acetyltransferase MYST2 0.006 0.0028 0.0026
Echinococcus multilocularis PHD finger protein rhinoceros 0.0066 0.0038 0.0036
Schistosoma mansoni hypothetical protein 0.0084 0.0068 0.0415
Brugia malayi Cytochrome P450 family protein 0.031 0.0446 0.0446
Brugia malayi jmjC domain containing protein 0.0079 0.0061 0.0061
Echinococcus multilocularis 0.0084 0.0068 0.0066
Loa Loa (eye worm) CYP4Cod1 0.0118 0.0126 0.0126
Echinococcus granulosus SAM and MBT domain containing protein 0.0052 0.0016 0.0014
Brugia malayi Cytochrome P450 family protein 0.0084 0.0068 0.0068
Schistosoma mansoni sterol O-acyltransferase 1 0.0264 0.0369 0.2292
Trichomonas vaginalis beta-hexosaminidase B, putative 0.0044 0.0002 0.0112
Trichomonas vaginalis conserved hypothetical protein 0.0044 0.0002 0.0112
Toxoplasma gondii hypothetical protein 0.1625 0.2642 1
Trichomonas vaginalis chromobox protein, putative 0.0077 0.0056 0.3469
Schistosoma mansoni serine/threonine protein kinase 0.048 0.0731 0.4549
Loa Loa (eye worm) hypothetical protein 0.1625 0.2642 0.2642
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0084 0.0068 1
Echinococcus multilocularis chromobox protein 1 0.0077 0.0056 0.0054
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0084 0.0068 1
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0084 0.0068 1
Loa Loa (eye worm) hypothetical protein 0.0352 0.0515 0.0515
Echinococcus granulosus mitogen activated protein kinase 3 0.014 0.0162 0.016
Trichomonas vaginalis conserved hypothetical protein 0.0044 0.0002 0.0112
Trypanosoma cruzi cytochrome P450, putative 0.0118 0.0126 0.0058
Trichomonas vaginalis conserved hypothetical protein 0.0044 0.0002 0.0112
Brugia malayi cytochrome P450 0.0084 0.0068 0.0068
Loa Loa (eye worm) hypothetical protein 0.1625 0.2642 0.2642
Echinococcus granulosus jumonji domain containing protein 0.0091 0.0081 0.0079
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0044 0.0002 0.0112
Loa Loa (eye worm) PHD-finger family protein 0.0066 0.0038 0.0038
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0084 0.0068 1
Trichomonas vaginalis conserved hypothetical protein 0.0044 0.0002 0.0112
Loa Loa (eye worm) hypothetical protein 0.0066 0.0038 0.0038
Trichomonas vaginalis conserved hypothetical protein 0.0044 0.0002 0.0112
Loa Loa (eye worm) hypothetical protein 0.0044 0.0002 0.0002
Giardia lamblia Kinase, CMGC MAPK 0.014 0.0162 1
Trichomonas vaginalis CMGC family protein kinase 0.014 0.0162 1
Trichomonas vaginalis conserved hypothetical protein 0.0044 0.0002 0.0112
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.014 0.0162 0.0095
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0084 0.0068 1
Loa Loa (eye worm) hypothetical protein 0.0317 0.0458 0.0458
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0215 0.0287 0.0285
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative 0.6031 1 1
Echinococcus multilocularis jumonji domain containing protein 0.0091 0.0081 0.0079
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0084 0.0068 1
Echinococcus multilocularis microtubule associated protein 2 0.0759 0.1196 0.1194
Loa Loa (eye worm) TK/DDR protein kinase 0.0317 0.0458 0.0458
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.6031 1 1
Brugia malayi jmjC domain containing protein 0.0215 0.0287 0.0287
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.014 0.0162 0.0095
Onchocerca volvulus 0.0052 0.0016 0.0299
Loa Loa (eye worm) hypothetical protein 0.0113 0.0116 0.0116
Loa Loa (eye worm) mbt repeat family protein 0.0052 0.0016 0.0016
Brugia malayi Protein kinase domain containing protein 0.0361 0.0532 0.0532
Echinococcus granulosus histone acetyltransferase MYST2 0.006 0.0028 0.0026
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0084 0.0068 1
Echinococcus multilocularis mitogen activated protein kinase 11 0.6031 1 1
Trypanosoma brucei mitogen-activated protein kinase 3, putative 0.6031 1 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.014 0.0162 0.0095
Schistosoma mansoni sex comb on midleg homolog 0.0052 0.0016 0.0088
Echinococcus granulosus mitogen activated protein kinase 14 0.6031 1 1
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.1625 0.2642 0.2642
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0052 0.0016 0.0088
Schistosoma mansoni chromobox protein 0.0077 0.0056 0.034
Loa Loa (eye worm) jmjC domain-containing protein 0.0079 0.0061 0.0061
Loa Loa (eye worm) cytochrome P450 0.0084 0.0068 0.0068
Echinococcus granulosus mitogen activated protein kinase 11 0.6031 1 1
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0084 0.0068 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.0002 0.0002
Schistosoma mansoni sex comb on midleg homolog 0.0052 0.0016 0.0088
Echinococcus multilocularis polycomb protein SCMH1 0.0052 0.0016 0.0014
Schistosoma mansoni hypothetical protein 0.0195 0.0254 0.1574
Trichomonas vaginalis conserved hypothetical protein 0.0044 0.0002 0.0112
Echinococcus granulosus c-Jun N-terminal kinases 0.048 0.0731 0.0729
Loa Loa (eye worm) heterochromatin protein 1 0.0077 0.0056 0.0056
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0084 0.0068 1
Trichomonas vaginalis chromobox protein, putative 0.0046 0.0005 0.0336
Onchocerca volvulus 0.0044 0.0002 0.0034
Trichomonas vaginalis chromobox protein, putative 0.0077 0.0056 0.3469
Echinococcus granulosus geminin 0.0195 0.0254 0.0252
Loa Loa (eye worm) cytochrome P450 family protein 0.0118 0.0126 0.0126
Echinococcus multilocularis protein tyrosine kinase 0.1003 0.1604 0.1602
Loa Loa (eye worm) MBCTL1 0.006 0.0028 0.0028
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0084 0.0068 1
Brugia malayi mbt repeat family protein 0.0052 0.0016 0.0016
Brugia malayi Protein kinase domain containing protein 0.1015 0.1624 0.1624
Echinococcus multilocularis peregrin 0.0066 0.0038 0.0036
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.6031 1 1
Brugia malayi Stress-activated protein kinase jnk-1 0.048 0.0731 0.0731
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0207 0.0274 0.0272
Schistosoma mansoni microtubule-associated protein tau 0.0759 0.1196 0.7453
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.014 0.0162 0.0095
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.006 0.0028 0.0026
Echinococcus granulosus protein tyrosine kinase 0.1003 0.1604 0.1602
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0215 0.0287 0.0285
Loa Loa (eye worm) hypothetical protein 0.0052 0.0016 0.0016
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.014 0.0162 0.0607
Schistosoma mansoni serine/threonine protein kinase 0.014 0.0162 0.1001
Echinococcus multilocularis sterol O acyltransferase 1 0.0264 0.0369 0.0367
Echinococcus granulosus microtubule associated protein 2 0.0759 0.1196 0.1194
Echinococcus granulosus sterol O acyltransferase 1 0.0264 0.0369 0.0367
Schistosoma mansoni tyrosine kinase 0.1003 0.1604 1
Onchocerca volvulus Alhambra homolog 0.0066 0.0038 0.0712
Trichomonas vaginalis CMGC family protein kinase 0.014 0.0162 1
Echinococcus multilocularis mitogen activated protein kinase 11 0.6031 1 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0028 0.0028
Schistosoma mansoni myelin transcription factor 1 myt1 0.006 0.0028 0.0163
Trichomonas vaginalis conserved hypothetical protein 0.0044 0.0002 0.0112
Schistosoma mansoni hypothetical protein 0.0066 0.0038 0.0225
Echinococcus multilocularis chromobox protein 1 0.0077 0.0056 0.0054
Schistosoma mansoni chromobox protein 0.0077 0.0056 0.034
Echinococcus multilocularis mitogen activated protein kinase 14 0.6031 1 1
Echinococcus granulosus mitogen activated protein kinase 0.014 0.0162 0.016
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.014 0.0162 0.0095
Trypanosoma brucei protein kinase, putative 0.014 0.0162 0.0095
Schistosoma mansoni jumonji/arid domain-containing protein 0.0079 0.0061 0.0369
Echinococcus multilocularis mitogen activated protein kinase 0.014 0.0162 0.016
Echinococcus granulosus chromobox protein 1 0.0077 0.0056 0.0054
Trypanosoma brucei cytochrome P450, putative 0.0118 0.0126 0.0058
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.014 0.0162 0.0162
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0052 0.0016 0.0299
Echinococcus multilocularis lysine specific demethylase 5A 0.0079 0.0061 0.0059
Schistosoma mansoni hypothetical protein 0.0319 0.0461 0.2866
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0084 0.0068 1
Echinococcus granulosus lysine specific demethylase 5A 0.0079 0.0061 0.0059
Onchocerca volvulus 0.0361 0.0532 1
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0084 0.0068 1
Trichomonas vaginalis conserved hypothetical protein 0.0044 0.0002 0.0112
Trypanosoma cruzi cytochrome P450, putative 0.0118 0.0126 0.0058
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0084 0.0068 1
Toxoplasma gondii cytochrome p450 superfamily protein 0.0084 0.0068 0.0252
Trichomonas vaginalis conserved hypothetical protein 0.0044 0.0002 0.0112
Trichomonas vaginalis conserved hypothetical protein 0.0044 0.0002 0.0112
Loa Loa (eye worm) jmjC domain-containing protein 0.0136 0.0155 0.0155
Loa Loa (eye worm) hypothetical protein 0.0238 0.0326 0.0326

Activities

Activity type Activity value Assay description Source Reference
Change (functional) = -29 % In vivo percent change in the total cholesterol after consumption of a single high fat, high cholesterol meal by rats ChEMBL. No reference
IC50 (binding) = 0.071 uM In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol fed rabbits (IAI). ChEMBL. No reference
IC50 (binding) = 0.071 uM In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol fed rabbits (IAI). 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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