Detailed information for compound 177596

Basic information

Technical information
  • TDR Targets ID: 177596
  • Name: 4-(1-cyclopropyl-7,7,10,10-tetramethyl-4,5,8, 9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoic acid
  • MW: 439.589 | Formula: C30H33NO2
  • H donors: 1 H acceptors: 2 LogP: 7.36 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)c1ccc(cc1)c1cn(c2c1CCc1c2cc2c(c1)C(C)(C)CCC2(C)C)C1CC1
  • InChi: 1S/C30H33NO2/c1-29(2)13-14-30(3,4)26-16-23-20(15-25(26)29)9-12-22-24(17-31(27(22)23)21-10-11-21)18-5-7-19(8-6-18)28(32)33/h5-8,15-17,21H,9-14H2,1-4H3,(H,32,33)
  • InChiKey: LSLCBGGPWJFMOU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Trypanosoma brucei dihydrolipoamide branched chain transacylase, putative 0.0178 0.0334 0.0144
Chlamydia trachomatis biotin carboxylase 0.176 0.3448 1
Loa Loa (eye worm) hypothetical protein 0.0178 0.0334 0.0346
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.1938 0.3799 1
Brugia malayi Lipoamide acyltransferase component of branched-chain alpha-keto aciddehydrogenase complex, mitochondrial precursor 0.0178 0.0334 0.0309
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.1938 0.3799 1
Echinococcus multilocularis dihydrolipoyllysine residue acetyltransferase 0.0178 0.0334 0.0334
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.069 0.1341 0.172
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0034 0.0051 0.0051
Toxoplasma gondii dihydrolipoamide acyltransferase, putative 0.0178 0.0334 0.0251
Mycobacterium ulcerans carbamoyl phosphate synthase large subunit 0.0438 0.0846 0.1476
Schistosoma mansoni hypothetical protein 0.0391 0.0753 0.0719
Schistosoma mansoni acetyl-CoA carboxylase 0.5089 1 1
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.069 0.1341 0.1041
Trypanosoma brucei 2-oxoglutarate dehydrogenase E2 component, putative 0.0178 0.0334 0.0144
Echinococcus granulosus Biotin lipoyl attachment 0.0178 0.0334 0.0334
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.069 0.1341 0.172
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.069 0.1341 0.2905
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.1938 0.3799 0.5922
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.5089 1 1
Mycobacterium leprae Probable propionyl-CoA carboxylase beta chain 5 AccD5 (PCCASE) (PROPANOYL-COA:CARBON DIOXIDE LIGASE) 0.069 0.1341 0.2905
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.1938 0.3799 0.3799
Onchocerca volvulus 0.0145 0.0268 1
Brugia malayi Carboxyl transferase domain containing protein 0.491 0.9649 1
Loa Loa (eye worm) hypothetical protein 0.0178 0.0334 0.0346
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.1938 0.3799 0.3677
Trypanosoma cruzi acetyl-CoA carboxylase 0.315 0.6185 1
Leishmania major carboxylase, putative 0.1938 0.3799 0.3584
Mycobacterium tuberculosis Acetyl/propionyl-CoA carboxylase (beta subunit) AccD6 0.069 0.1341 0.2905
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.1938 0.3799 0.3799
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0438 0.0846 0.0811
Trypanosoma cruzi glutamine-dependent carbamoyl-phosphate synthetase, putative 0.0438 0.0846 0.0874
Echinococcus multilocularis Biotin lipoyl attachment 0.0178 0.0334 0.0334
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.3682 0.7232 1
Trypanosoma brucei acetyl-CoA carboxylase 0.5089 1 1
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.069 0.1341 0.1341
Schistosoma mansoni aspartate carbamoyltransferase 0.0438 0.0846 0.0811
Brugia malayi hypothetical protein 0.0145 0.0268 0.024
Trypanosoma cruzi glutamine dependent carbamoyl-phosphate synthase, putative 0.0438 0.0846 0.0874
Echinococcus granulosus dihydrolipoyllysine residue succinyltransferase 0.0178 0.0334 0.0334
Mycobacterium leprae Probable propyonyl-CoA carboxylase beta chain 4 AccD4 (Pccase) 0.069 0.1341 0.2905
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.1938 0.3799 1
Toxoplasma gondii pyruvate carboxylase 0.1938 0.3799 0.3745
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.1938 0.3799 0.5922
Toxoplasma gondii 2-oxo acid dehydrogenases acyltransferase (catalytic domain) domain-containing protein 0.0178 0.0334 0.0251
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.069 0.1341 0.2905
Schistosoma mansoni hypothetical protein 0.0106 0.0193 0.0156
Schistosoma mansoni pyruvate carboxylase 0.1938 0.3799 0.3775
Loa Loa (eye worm) CXXC zinc finger family protein 0.0027 0.0037 0.0039
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.069 0.1341 0.172
Leishmania major carbamoyl-phosphate synthase, putative 0.0438 0.0846 0.0529
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.069 0.1341 0.2905
Toxoplasma gondii dihydrolipoyllysine-residue succinyltransferase component of oxoglutarate dehydrogenase 0.0178 0.0334 0.0251
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0438 0.0846 0.0811
Toxoplasma gondii biotin-requiring enzyme domain-containing protein 0.0178 0.0334 0.0251
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.1938 0.3799 0.3775
Brugia malayi Dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex, mitochondrial precursor, puta 0.0178 0.0334 0.0309
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.1938 0.3799 1
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.1938 0.3799 1
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.069 0.1341 0.1341
Leishmania major acetyl-CoA carboxylase, putative 0.5089 1 1
Chlamydia trachomatis acetyl-coenzyme A carboxylase carboxyl transferase subunit beta 0.069 0.1341 0.3233
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.1938 0.3799 1
Trypanosoma brucei unspecified product 0.1274 0.2492 0.2344
Schistosoma mansoni transcription factor LCR-F1 0.0034 0.0051 0.0014
Toxoplasma gondii carbamoylphosphate synthetase 0.0438 0.0846 0.0766
Trypanosoma brucei glutamine hydrolysing (not ammonia-dependent) carbomoyl phosphate synthase, putative 0.0438 0.0846 0.0666
Echinococcus multilocularis dnaJ subfamily B 0.0391 0.0753 0.0753
Schistosoma mansoni cpg binding protein 0.0029 0.004 0.0003
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.069 0.1341 0.117
Echinococcus multilocularis dihydrolipoyllysine residue succinyltransferase 0.0178 0.0334 0.0334
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.491 0.9649 1
Schistosoma mansoni hypothetical protein 0.0034 0.0051 0.0014
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.1938 0.3799 0.3584
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.3682 0.7232 1
Leishmania major propionyl-coa carboxylase beta chain, putative 0.069 0.1341 0.1041
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.5089 1 1
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0868 0.1691 1
Echinococcus granulosus dihydrolipoyllysine residue acetyltransferase 0.0178 0.0334 0.0334
Echinococcus multilocularis cpg binding protein 0.0029 0.004 0.004
Loa Loa (eye worm) hypothetical protein 0.0155 0.0289 0.03
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.0178 0.0334 0.0298
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.069 0.1341 0.2905
Plasmodium vivax carbamoyl phosphate synthetase, putative 0.0438 0.0846 0.0742
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.1938 0.3799 0.3775
Trypanosoma brucei dihydrolipoamide acetyltransferase E2 subunit, putative 0.0178 0.0334 0.0144
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E2 0.0178 0.0334 0.0251
Schistosoma mansoni dihydrolipoamide succinyltransferase component of 2-oxoglutarate dehydrogenase 0.0178 0.0334 0.0298
Mycobacterium tuberculosis Probable propionyl-CoA carboxylase beta chain 5 AccD5 (pccase) (propanoyl-CoA:carbon dioxide ligase) 0.069 0.1341 0.2905
Plasmodium falciparum carbamoyl phosphate synthetase 0.0438 0.0846 0.0742
Echinococcus granulosus dnaJ subfamily B 0.0391 0.0753 0.0753
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.0178 0.0334 0.0298
Mycobacterium ulcerans pyruvate carboxylase 0.1938 0.3799 1
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.069 0.1341 0.2905
Mycobacterium leprae ACETYL/PROPIONYL-CoA CARBOXYLASE (BETA SUBUNIT) ACCD6 0.069 0.1341 0.2905
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.069 0.1341 0.1308
Schistosoma mansoni cpg binding protein 0.0029 0.004 0.0003
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.5089 1 1
Brugia malayi Probable ATP-dependent helicase DHX35 0.0155 0.0289 0.0262
Brugia malayi dihydrolipoamide S-acetyltransferase precursor, putative 0.0178 0.0334 0.0309
Treponema pallidum pyruvate carboxylase subunit B 0.0178 0.0334 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0034 0.0051 0.0051
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0868 0.1691 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0058 0.0098 0.0061
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.069 0.1341 0.2905
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.069 0.1341 0.1266
Loa Loa (eye worm) hypothetical protein 0.0178 0.0334 0.0346
Wolbachia endosymbiont of Brugia malayi carbamoyl phosphate synthase large subunit 0.0438 0.0846 0.1476
Trypanosoma brucei pyruvate dehydrogenase complex E3 binding protein, putative 0.0178 0.0334 0.0144
Echinococcus granulosus cpg binding protein 0.0029 0.004 0.004
Schistosoma mansoni dihydrolipoamide S-acetyltransferase 0.0178 0.0334 0.0298
Loa Loa (eye worm) DEAH box polypeptide 35 0.0155 0.0289 0.03
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.1938 0.3799 1
Brugia malayi hypothetical protein 0.0034 0.0051 0.0014
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.1938 0.3799 0.3677
Loa Loa (eye worm) hypothetical protein 0.0145 0.0268 0.0278
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.069 0.1341 0.2905

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.000000014 M The concentration required to inhibit the binding of [3H]-ATRA to retinoic acid receptor in human promyelocytic leukemia cells ChEMBL. 7636879
IC50 (functional) = 0.00000036 M Concentration inhibiting the differentiation-inducing activity of all-trans-retinoic acid (ATRA)(1*10e-8M) in human promyelocytic leukemia cells ChEMBL. 7636879
IC50 (functional) = 0.00000036 M Concentration inhibiting the differentiation-inducing activity of all-trans-retinoic acid (ATRA)(1*10e-8M) in human promyelocytic leukemia cells ChEMBL. 7636879

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 7636879

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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