Detailed information for compound 113508

Basic information

Technical information
  • TDR Targets ID: 113508
  • Name: 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen -1-yl)carbamoyl]benzoic acid
  • MW: 351.439 | Formula: C22H25NO3
  • H donors: 2 H acceptors: 3 LogP: 5.41 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc(cc1)C(=O)O)Nc1cccc2c1C(C)(C)CCC2(C)C
  • InChi: 1S/C22H25NO3/c1-21(2)12-13-22(3,4)18-16(21)6-5-7-17(18)23-19(24)14-8-10-15(11-9-14)20(25)26/h5-11H,12-13H2,1-4H3,(H,23,24)(H,25,26)
  • InChiKey: VRMGJLQZWLIFPF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[(1,1,4,4-tetramethyltetralin-5-yl)carbamoyl]benzoic acid
  • 4-[oxo-[(1,1,4,4-tetramethyl-5-tetralinyl)amino]methyl]benzoic acid

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
Plasmodium vivax aspartyl proteinase, putative 0.0209 0.158 0.7473
Onchocerca volvulus Cell death protein 3 homolog 0.0632 0.7018 1
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin 0.0189 0.1316 0.1316
Schistosoma mansoni caspase-7 (C14 family) 0.0632 0.7018 1
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0209 0.158 0.158
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0287 0.2581 0.3667
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0283 0.2534 0.361
Plasmodium falciparum metacaspase-like protein 0.0245 0.2045 1
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0163 0.098 0.1396
Echinococcus multilocularis caspase 0.039 0.3898 0.3898
Onchocerca volvulus 0.011 0.0305 0.0418
Toxoplasma gondii cathepsin CPC1 0.022 0.1711 0.2361
Loa Loa (eye worm) hypothetical protein 0.0239 0.1962 0.2468
Loa Loa (eye worm) hypothetical protein 0.0458 0.4781 0.6668
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0163 0.098 0.1396
Brugia malayi hypothetical protein 0.0132 0.0591 0.0842
Schistosoma mansoni cathepsin D (A01 family) 0.0584 0.6392 0.9108
Echinococcus multilocularis disintegrin and metalloproteinase 0.012 0.0434 0.0434
Toxoplasma gondii preprocathepsin c precursor, putative 0.022 0.1711 0.2361
Onchocerca volvulus 0.011 0.0305 0.0418
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0864 1 1
Echinococcus granulosus cathepsin b 0.0163 0.098 0.098
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0245 0.2045 0.2884
Brugia malayi Papain family cysteine protease containing protein 0.011 0.0305 0.0434
Echinococcus multilocularis apoptotic protease activating factor 1 0.0245 0.2038 0.2038
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.039 0.3898 0.3898
Echinococcus multilocularis caspase 2 0.0632 0.7018 0.7018
Echinococcus multilocularis cathepsin L cysteine protease 0.011 0.0305 0.0305
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0245 0.2045 0.2884
Trichomonas vaginalis conserved hypothetical protein 0.0245 0.2045 1
Loa Loa (eye worm) cysteine proteinase cathepsin Z 0.0235 0.1909 0.2389
Trypanosoma brucei metacaspase MCA3 0.0245 0.2045 0.7807
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.031 0.2879 0.4102
Onchocerca volvulus 0.0156 0.0896 0.1262
Schistosoma mansoni adam (A disintegrin and metalloprotease 0.0129 0.0549 0.0782
Brugia malayi Cathepsin L-like precursor 0.011 0.0305 0.0434
Brugia malayi prolyl oligopeptidase family protein 0.0287 0.2581 0.3677
Echinococcus granulosus caspase 3 0.0144 0.0742 0.0742
Trypanosoma cruzi metacaspase 5, putative 0.0245 0.2045 0.7807
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0283 0.2534 1
Brugia malayi Cathepsin L-like precursor 0.011 0.0305 0.0434
Onchocerca volvulus 0.011 0.0305 0.0418
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0245 0.2045 1
Plasmodium falciparum plasmepsin II 0.0209 0.158 0.7473
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0163 0.098 0.1396
Leishmania major metacaspase, putative 0.0245 0.2045 0.7807
Loa Loa (eye worm) hypothetical protein 0.0163 0.098 0.1006
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0156 0.0896 0.1277
Schistosoma mansoni cathepsin F (C01 family) 0.011 0.0305 0.0434
Schistosoma mansoni dipeptidyl-peptidase I (C01 family) 0.022 0.1711 0.2439
Schistosoma mansoni memapsin-2 (A01 family) 0.0473 0.4968 0.7079
Echinococcus multilocularis cathepsin l cysteine peptidase 0.011 0.0305 0.0305
Plasmodium vivax vivapain-2 0.011 0.0305 0.0545
Onchocerca volvulus 0.0245 0.2038 0.2892
Brugia malayi Matrixin family protein 0.0239 0.1962 0.2795
Trichomonas vaginalis conserved hypothetical protein 0.0245 0.2045 1
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0209 0.158 0.158
Loa Loa (eye worm) hypothetical protein 0.0156 0.0896 0.0881
Plasmodium vivax hypothetical protein, conserved 0.0245 0.2045 1
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0283 0.2534 1
Trichomonas vaginalis conserved hypothetical protein 0.0245 0.2045 1
Echinococcus granulosus adam 17 protease 0.0242 0.2003 0.2003
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0283 0.2534 1
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0283 0.2534 0.2534
Plasmodium vivax vivapain-2 0.011 0.0305 0.0545
Echinococcus multilocularis caspase 8 0.0245 0.2045 0.2045
Toxoplasma gondii cathepsin CPL 0.011 0.0305 0.0157
Trypanosoma brucei metacaspase 5, putative 0.0245 0.2045 0.7807
Plasmodium falciparum cysteine proteinase falcipain 3 0.011 0.0305 0.0545
Schistosoma mansoni hypothetical protein 0.0298 0.272 0.3877
Brugia malayi Cathepsin L-like precursor 0.011 0.0305 0.0434
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.039 0.3898 0.3898
Plasmodium falciparum plasmepsin IV 0.0209 0.158 0.7473
Echinococcus granulosus apoptotic protease activating factor 1 0.0245 0.2038 0.2038
Brugia malayi Matrixin family protein 0.0239 0.1962 0.2795
Brugia malayi Hemopexin family protein 0.0298 0.272 0.3877
Trypanosoma brucei Metacaspase-4 0.0245 0.2045 0.7807
Giardia lamblia Dipeptidyl-peptidase I precursor 0.022 0.1711 0.8843
Plasmodium vivax dipeptidyl aminopeptidase 1, putative 0.022 0.1711 0.8187
Schistosoma mansoni subfamily C14A unassigned peptidase (C14 family) 0.0245 0.2045 0.2914
Schistosoma mansoni cathepsin D (A01 family) 0.0584 0.6392 0.9108
Trypanosoma cruzi metacaspase, putative 0.0245 0.2045 0.7807
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0287 0.2581 0.2581
Onchocerca volvulus Matrilysin homolog 0.0239 0.1962 0.2783
Trichomonas vaginalis conserved hypothetical protein 0.0245 0.2045 1
Onchocerca volvulus 0.0298 0.272 0.3866
Trichomonas vaginalis conserved hypothetical protein 0.0245 0.2045 1
Echinococcus granulosus disintegrin and metalloproteinase 0.012 0.0434 0.0434
Echinococcus multilocularis cysteine protease 0.011 0.0305 0.0305
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0283 0.2534 1
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0235 0.1909 0.9216
Echinococcus granulosus caspase 8 0.0245 0.2045 0.2045
Plasmodium falciparum cysteine proteinase falcipain 2b 0.011 0.0305 0.0545
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0209 0.158 0.19
Plasmodium falciparum plasmepsin I 0.0209 0.158 0.7473
Plasmodium falciparum dipeptidyl aminopeptidase 1 0.022 0.1711 0.8187
Loa Loa (eye worm) matrixin family protein 0.0495 0.5252 0.737
Echinococcus granulosus cathepsin l1 0.011 0.0305 0.0305
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0256 0.218 0.5
Loa Loa (eye worm) hypothetical protein 0.0151 0.0832 0.0786
Plasmodium falciparum metacaspase 1 0.0245 0.2045 1
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0148 0.079 0.2789
Onchocerca volvulus 0.011 0.0305 0.0418
Echinococcus granulosus adam 0.0129 0.0549 0.0549
Echinococcus granulosus cathepsin l cysteine peptidase 0.011 0.0305 0.0305
Loa Loa (eye worm) hypothetical protein 0.0632 0.7018 1
Brugia malayi Angiotensin-converting enzyme family protein 0.0614 0.6786 0.967
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0209 0.158 0.2251
Loa Loa (eye worm) matrix metalloproteinase 0.0239 0.1962 0.2468
Loa Loa (eye worm) hypothetical protein 0.0156 0.0896 0.0881
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0156 0.0896 0.1277
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0245 0.2045 1
Loa Loa (eye worm) matrixin family protein 0.0608 0.6709 0.9541
Onchocerca volvulus 0.011 0.0305 0.0418
Brugia malayi Matrixin family protein 0.0239 0.1962 0.2795
Onchocerca volvulus Cathepsin F homolog 0.011 0.0305 0.0418
Echinococcus multilocularis adam 0.0129 0.0549 0.0549
Plasmodium vivax dipeptidyl aminopeptidase 2, putative 0.022 0.1711 0.8187
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0173 0.1116 0.1428
Loa Loa (eye worm) hypothetical protein 0.0245 0.2045 0.2592
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0287 0.2581 0.3677
Schistosoma mansoni caspase-3 (C14 family) 0.039 0.3898 0.5554
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0245 0.2045 1
Plasmodium vivax plasmepsin IV, putative 0.0209 0.158 0.7473
Echinococcus multilocularis cathepsin b 0.0163 0.098 0.098
Echinococcus granulosus cathepsin L cysteine proteinase 0.011 0.0305 0.0305
Echinococcus granulosus caspase 2 0.0632 0.7018 0.7018
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0163 0.098 0.3029
Loa Loa (eye worm) hypothetical protein 0.031 0.2879 0.3834
Echinococcus multilocularis cathepsin l cysteine peptidase 0.011 0.0305 0.0305
Brugia malayi mucosa associated lymphoid tissue lymphoma translocation protein 1 0.0245 0.2045 0.2914
Schistosoma mansoni hypothetical protein 0.0245 0.2038 0.2904
Entamoeba histolytica cysteine protease, putative 0.011 0.0305 0.5
Brugia malayi Cell death protein 3 precursor 0.0632 0.7018 1
Loa Loa (eye worm) hypothetical protein 0.0239 0.1962 0.2468
Trypanosoma cruzi metacaspase 5, putative 0.0245 0.2045 0.7807
Echinococcus multilocularis adam 17 protease 0.0183 0.1241 0.1241
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0235 0.1909 0.9216
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0245 0.2045 1
Schistosoma mansoni cathepsin F (C01 family) 0.011 0.0305 0.0434
Loa Loa (eye worm) hypothetical protein 0.0245 0.2038 0.2582
Onchocerca volvulus 0.0239 0.1962 0.2783
Onchocerca volvulus Matrix metalloproteinase homolog 0.0495 0.5252 0.748
Echinococcus multilocularis cathepsin L cysteine protease 0.011 0.0305 0.0305
Toxoplasma gondii aspartyl protease ASP1 0.0209 0.158 0.2155
Echinococcus granulosus Dipeptidyl peptidase 9 0.0283 0.2534 0.2534
Onchocerca volvulus Cathepsin L homolog 0.011 0.0305 0.0418
Trypanosoma brucei metacaspase 0.0245 0.2045 0.7807
Brugia malayi prolyl oligopeptidase family protein 0.0283 0.2534 0.361
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0245 0.2045 1
Loa Loa (eye worm) hypothetical protein 0.0132 0.0591 0.0426
Entamoeba histolytica cysteine proteinase, putative 0.011 0.0305 0.5
Loa Loa (eye worm) hypothetical protein 0.0256 0.218 0.2794
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0245 0.2045 1
Onchocerca volvulus 0.011 0.0305 0.0418
Brugia malayi cathepsin Z-like cysteine proteinase 0.0235 0.1909 0.272
Brugia malayi Cathepsin L-like precursor 0.011 0.0305 0.0434
Brugia malayi cathepsin Z-like cysteine proteinase 0.0235 0.1909 0.272
Echinococcus granulosus Blood coagulation inhibitor Disintegrin 0.0189 0.1316 0.1316
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0209 0.158 0.2155
Toxoplasma gondii PAN domain-containing protein 0.0599 0.6587 1
Trypanosoma cruzi metacaspase, putative 0.0245 0.2045 0.7807
Giardia lamblia Cathepsin B precursor 0.0235 0.1909 1
Loa Loa (eye worm) hypothetical protein 0.0209 0.158 0.19
Trichomonas vaginalis conserved hypothetical protein 0.0245 0.2045 1
Brugia malayi Disintegrin family protein 0.012 0.0434 0.0619
Plasmodium falciparum cysteine proteinase falcipain 2a 0.011 0.0305 0.0545
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0163 0.098 0.1396
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0256 0.218 0.3107
Echinococcus multilocularis caspase 3 0.0144 0.0742 0.0742
Plasmodium falciparum dipeptidyl aminopeptidase 2 0.022 0.1711 0.8187
Brugia malayi hypothetical protein 0.0129 0.0549 0.0782
Toxoplasma gondii PAN domain-containing protein 0.0599 0.6587 1
Trypanosoma cruzi metacaspase, putative 0.0245 0.2045 0.7807
Brugia malayi Cathepsin L-like precursor 0.011 0.0305 0.0434
Toxoplasma gondii 1,3-beta-glucan synthase component protein 0.0416 0.4235 0.6315
Trypanosoma brucei metacaspase MCA2 0.0245 0.2045 0.7807
Onchocerca volvulus 0.011 0.0305 0.0418
Echinococcus multilocularis cysteine protease 0.011 0.0305 0.0305
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0287 0.2581 0.2581
Loa Loa (eye worm) prolyl oligopeptidase 0.0287 0.2581 0.339
Schistosoma mansoni ADAM17 peptidase (M12 family) 0.0183 0.1241 0.1768
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.0614 0.6786 0.9655
Echinococcus multilocularis cathepsin b 0.0163 0.098 0.098
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0245 0.2045 0.2884
Brugia malayi hypothetical protein 0.0245 0.2038 0.2904
Schistosoma mansoni dihydroceramide desaturase 0.012 0.0434 0.0619
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0245 0.2045 1
Plasmodium vivax metacaspase 1, putative 0.0245 0.2045 1
Mycobacterium leprae PROBABLE HYDROLASE 0.0256 0.218 0.5
Entamoeba histolytica cysteine proteinase, putative 0.011 0.0305 0.5
Brugia malayi Matrixin family protein 0.0239 0.1962 0.2795
Brugia malayi Cathepsin L-like precursor 0.011 0.0305 0.0434
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0245 0.2045 1
Trypanosoma cruzi metacaspase, putative 0.0245 0.2045 0.7807
Brugia malayi Matrixin family protein 0.0608 0.6709 0.9561
Echinococcus granulosus caspase 0.039 0.3898 0.3898
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0235 0.1909 0.9216
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0209 0.158 0.7328
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0283 0.2534 1
Mycobacterium ulcerans hydrolase 0.0256 0.218 0.5
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0235 0.1909 0.9216
Brugia malayi Trypsin family protein 0.0156 0.0896 0.1277
Onchocerca volvulus Matrilysin homolog 0.0566 0.6169 0.8789
Schistosoma mansoni caspase-7 (C14 family) 0.039 0.3898 0.5554
Brugia malayi cathepsin B-like cysteine proteinase 0.0163 0.098 0.1396
Plasmodium falciparum plasmepsin VI 0.0209 0.158 0.7473
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0245 0.2045 1
Echinococcus granulosus cathepsin b 0.0163 0.098 0.098
Onchocerca volvulus Cathepsin L homolog 0.011 0.0305 0.0418

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) > 0.000001 M Effective dose for differentiation -inducing activity against human promyelotic leukemia cells ChEMBL. 3184125
ED50 (functional) > 0.000001 M Effective dose for differentiation -inducing activity against human promyelotic leukemia cells ChEMBL. 3184125
Ratio (functional) < 0.0001 Ratio of the ED50 of compound to that of ED50 of retinoic acid, expressed as relative activity ChEMBL. 3184125

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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