Detailed information for compound 1627779

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 500.01 | Formula: C25H26ClN3O4S
  • H donors: 2 H acceptors: 4 LogP: 4.39 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc2c(c1)S(=O)(=O)N(C(=O)N2)Cc1ccc(cc1)C(=O)NC12CC3CC(C2)CC(C1)C3
  • InChi: 1S/C25H26ClN3O4S/c26-20-5-6-21-22(10-20)34(32,33)29(24(31)27-21)14-15-1-3-19(4-2-15)23(30)28-25-11-16-7-17(12-25)9-18(8-16)13-25/h1-6,10,16-18H,7-9,11-14H2,(H,27,31)(H,28,30)
  • InChiKey: ODPDOXLPOXFDCP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens hydroxysteroid (11-beta) dehydrogenase 1 Starlite/ChEMBL References
Mus musculus hydroxysteroid 11-beta dehydrogenase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Probable oxidoreductase Get druggable targets OG5_132866 All targets in OG5_132866
Mycobacterium ulcerans short chain dehydrogenase Get druggable targets OG5_132866 All targets in OG5_132866
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum steroid dehydrogenase, putative hydroxysteroid (11-beta) dehydrogenase 1 292 aa 250 aa 24.8 %
Plasmodium falciparum steroid dehydrogenase, putative hydroxysteroid 11-beta dehydrogenase 1 292 aa 246 aa 25.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans thioesterase 0.1039 0.0856 0.2302
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.1325 0.1313 0.3736
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.2572 0.3309 1
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.2572 0.3309 1
Onchocerca volvulus Fatty acid synthase homolog 0.2249 0.2792 1
Loa Loa (eye worm) hypothetical protein 0.2095 0.2547 0.2562
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0896 0.0627 0.1895
Mycobacterium tuberculosis Polyketide synthase Pks2 0.1209 0.1128 0.3409
Mycobacterium ulcerans polyketide synthase 0.1247 0.1189 0.3347
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.1247 0.1189 0.3347
Mycobacterium tuberculosis Polyketide synthase Pks13 0.1864 0.2177 0.6578
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.1004 0.0799 0.2122
Mycobacterium leprae Probable propyonyl-CoA carboxylase beta chain 4 AccD4 (Pccase) 0.0915 0.0657 0.0515
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0915 0.0657 0.0541
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.2572 0.3309 0.3226
Leishmania major acetyl-CoA carboxylase, putative 0.6751 1 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.1247 0.1189 0.2419
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.1247 0.1189 0.3594
Toxoplasma gondii type I fatty acid synthase, putative 0.0888 0.0614 0.0497
Schistosoma mansoni acetyl-CoA carboxylase 0.6751 1 1
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.1165 0.1058 0.3198
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0915 0.0657 0.1676
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0915 0.0657 0.0927
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.1247 0.1189 0.3594
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0809 0.0488 0.0369
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.1325 0.1313 0.3969
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0915 0.0657 0.1676
Mycobacterium ulcerans thioesterase TesA 0.1039 0.0856 0.2302
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.2572 0.3309 0.3226
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0709 0.0328 0.099
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.102 0.0825 0.2495
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.2572 0.3309 0.3226
Loa Loa (eye worm) hypothetical protein 0.0699 0.0311 0.0211
Mycobacterium tuberculosis Probable propionyl-CoA carboxylase beta chain 5 AccD5 (pccase) (propanoyl-CoA:carbon dioxide ligase) 0.0915 0.0657 0.1986
Chlamydia trachomatis biotin carboxylase 0.2335 0.2931 1
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.2572 0.3309 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.1247 0.1189 0.3347
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0915 0.0657 0.0927
Mycobacterium leprae ACETYL/PROPIONYL-CoA CARBOXYLASE (BETA SUBUNIT) ACCD6 0.0915 0.0657 0.0515
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.2572 0.3309 0.3226
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0915 0.0657 0.1676
Schistosoma mansoni pyruvate carboxylase 0.2572 0.3309 0.3226
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.1247 0.1189 0.0153
Brugia malayi Carboxyl transferase domain containing protein 0.6515 0.9621 1
Mycobacterium ulcerans polyketide synthase Pks13 0.1864 0.2177 0.6446
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.1039 0.0856 0.1228
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0915 0.0657 0.1676
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.1151 0.1036 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.1325 0.1313 0.3969
Loa Loa (eye worm) fatty acid synthase 0.1231 0.1163 0.1106
Leishmania major carboxylase, putative 0.2572 0.3309 0.3226
Trypanosoma brucei acetyl-CoA carboxylase 0.6751 1 1
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.2572 0.3309 0.2839
Trypanosoma cruzi acetyl-CoA carboxylase 0.418 0.5883 1
Toxoplasma gondii pyruvate carboxylase 0.2572 0.3309 0.3226
Mycobacterium ulcerans polyketide synthase Pks9 0.0825 0.0513 0.1224
Mycobacterium tuberculosis Probable thioesterase TesA 0.1039 0.0856 0.2588
Mycobacterium ulcerans polyketide synthase 0.1325 0.1313 0.3736
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.1325 0.1313 0.2862
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.2572 0.3309 0.5531
Mycobacterium tuberculosis Polyketide synthase Pks12 0.1325 0.1313 0.3969
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0915 0.0657 0.1676
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.4886 0.7014 1
Trypanosoma brucei unspecified product 0.1691 0.1899 0.1798
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0915 0.0657 0.0927
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.6515 0.9621 1
Mycobacterium ulcerans pyruvate carboxylase 0.2572 0.3309 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.1004 0.0799 0.1024
Toxoplasma gondii type I fatty acid synthase, putative 0.1325 0.1313 0.1205
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.1247 0.1189 0.2419
Loa Loa (eye worm) AMP-binding enzyme family protein 0.1165 0.1058 0.0996
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0915 0.0657 0.1676
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.1209 0.1128 0.3409
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.2572 0.3309 1
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0915 0.0657 0.0541
Mycobacterium ulcerans short chain dehydrogenase 0.0676 0.0275 0.0476
Mycobacterium tuberculosis Acetyl/propionyl-CoA carboxylase (beta subunit) AccD6 0.0915 0.0657 0.1986
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.2572 0.3309 0.3226
Mycobacterium tuberculosis Probable oxidoreductase 0.0676 0.0275 0.083
Mycobacterium ulcerans Type I modular polyketide synthase 0.1247 0.1189 0.3347
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.4886 0.7014 1
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0915 0.0657 0.1676
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.2572 0.3309 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.1247 0.1189 0.3594
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.1325 0.1313 0.2862
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0825 0.0513 0.1224
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.1325 0.1313 0.3736
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.2572 0.3309 0.2839
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.063 0.0202 0.008
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.6751 1 1
Mycobacterium leprae Polyketide synthase Pks13 0.1864 0.2177 0.5951
Entamoeba histolytica acetyl-coA carboxylase, putative 0.1151 0.1036 0.5
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.2572 0.3309 1
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.6751 1 1
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.1864 0.2177 0.6578
Mycobacterium ulcerans Type I modular polyketide synthase 0.1247 0.1189 0.3347
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.2364 0.2977 0.2241
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.1004 0.0799 0.2122
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.2572 0.3309 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.2572 0.3309 0.5531
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.6751 1 1
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0915 0.0657 0.0541
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0915 0.0657 0.0541
Mycobacterium leprae Probable polyketide synthase Pks1 0.1325 0.1313 0.2862
Onchocerca volvulus 0.2171 0.2668 0.9285
Mycobacterium leprae Probable propionyl-CoA carboxylase beta chain 5 AccD5 (PCCASE) (PROPANOYL-COA:CARBON DIOXIDE LIGASE) 0.0915 0.0657 0.0515
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0915 0.0657 0.0541

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 14 nM Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells assessed as [3H]cortisol production after 60 mins by SPA ChEMBL. 22440625
EC50 (binding) = 47 nM Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as [3H]cortisol production after 60 mins by SPA ChEMBL. 22440625

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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