Detailed information for compound 1003401

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 449.716 | Formula: C19H17ClIN3
  • H donors: 0 H acceptors: 2 LogP: 5.15 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)C1(CCC1)c1nnc(n1C)c1ccc(cc1)I
  • InChi: 1S/C19H17ClIN3/c1-24-17(13-3-9-16(21)10-4-13)22-23-18(24)19(11-2-12-19)14-5-7-15(20)8-6-14/h3-10H,2,11-12H2,1H3
  • InChiKey: CCIVUCGOJMDSLK-UHFFFAOYSA-N  

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 2 Starlite/ChEMBL References
Mus musculus hydroxysteroid 11-beta dehydrogenase 1 Starlite/ChEMBL References
Homo sapiens hydroxysteroid (11-beta) dehydrogenase 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans short chain dehydrogenase Get druggable targets OG5_132866 All targets in OG5_132866
Mycobacterium tuberculosis Probable oxidoreductase 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 Type I modular polyketide synthase 0.0255 0.2953 0.3072
Mycobacterium tuberculosis Probable esterase LipL 0.0106 0.0868 0.0706
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0169 0.1742 0.2941
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0078 0.0477 0.0258
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0247 0.2843 0.2966
Brugia malayi AMP-binding enzyme family protein 0.0238 0.2718 0.2513
Brugia malayi hypothetical protein 0.0174 0.1823 0.1592
Trichomonas vaginalis D-aminoacylase, putative 0.0106 0.0868 0.045
Mycobacterium tuberculosis Conserved protein 0.0106 0.0868 0.0706
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0106 0.0868 0.0706
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0129 0.1184 0.3136
Loa Loa (eye worm) hypothetical protein 0.0143 0.1381 0.1137
Mycobacterium ulcerans Type I modular polyketide synthase 0.0255 0.2953 0.3072
Onchocerca volvulus 0.0106 0.0868 0.09
Schistosoma mansoni hypothetical protein 0.0082 0.0525 0.0604
Trichomonas vaginalis D-aminoacylase, putative 0.0106 0.0868 0.045
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0255 0.2953 0.3091
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0092 0.0671 0.0957
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0147 0.1437 0.1195
Trypanosoma cruzi hypothetical protein, conserved 0.0106 0.0868 1
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0212 0.2357 0.4398
Mycobacterium ulcerans beta-lactamase 0.0106 0.0868 0.0681
Mycobacterium leprae conserved hypothetical protein 0.0106 0.0868 0.0871
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0106 0.0868 0.0706
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0106 0.0868 0.0706
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0106 0.0868 0.1431
Chlamydia trachomatis 3-oxoacyl-ACP synthase 0.0064 0.0275 0.5
Onchocerca volvulus 0.0444 0.5601 0.5806
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0259 0.3005 0.2807
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0271 0.3175 0.3345
Mycobacterium ulcerans hypothetical protein 0.0106 0.0868 0.0681
Mycobacterium ulcerans polyketide synthase 0.0255 0.2953 0.3072
Leishmania major hypothetical protein, conserved 0.0077 0.0454 0.3028
Echinococcus granulosus histone lysine methyltransferase setb 0.0092 0.0671 0.0408
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0147 0.1437 0.1195
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0092 0.0671 0.0408
Loa Loa (eye worm) hypothetical protein 0.0757 1 1
Onchocerca volvulus 0.0174 0.1823 0.189
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0106 0.0868 0.061
Mycobacterium tuberculosis Probable oxidoreductase 0.0685 0.8994 1
Loa Loa (eye worm) hypothetical protein 0.0757 1 1
Brugia malayi Pre-SET motif family protein 0.0643 0.84 0.8355
Mycobacterium tuberculosis Probable lipase LipD 0.0106 0.0868 0.0706
Toxoplasma gondii type I fatty acid synthase, putative 0.0271 0.3175 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0259 0.3005 0.2807
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0106 0.0868 0.0681
Brugia malayi Pre-SET motif family protein 0.0092 0.0671 0.0408
Mycobacterium ulcerans fatty acid synthase Fas 0.008 0.05 0.0259
Mycobacterium tuberculosis Probable hydrolase 0.0106 0.0868 0.0706
Loa Loa (eye worm) hypothetical protein 0.0092 0.0671 0.0408
Trypanosoma cruzi hypothetical protein, conserved 0.0106 0.0868 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0271 0.3175 0.3327
Loa Loa (eye worm) transcription factor SMAD2 0.0247 0.2845 0.2643
Trichomonas vaginalis esterase, putative 0.0106 0.0868 0.045
Mycobacterium tuberculosis Conserved protein 0.0106 0.0868 0.0706
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0238 0.2718 0.2822
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0255 0.2953 0.3091
Schistosoma mansoni hypothetical protein 0.0177 0.1857 0.3816
Loa Loa (eye worm) hypothetical protein 0.0106 0.0868 0.061
Trichomonas vaginalis penicillin-binding protein, putative 0.0106 0.0868 0.045
Onchocerca volvulus 0.0106 0.0868 0.09
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0271 0.3175 0.6337
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0255 0.2953 0.581
Mycobacterium ulcerans lipase LipD 0.0106 0.0868 0.0681
Toxoplasma gondii type I fatty acid synthase, putative 0.0181 0.1923 0.5682
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0092 0.0671 0.0957
Brugia malayi AMP-binding enzyme family protein 0.0078 0.0477 0.0208
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0089 0.0624 0.0359
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0238 0.2718 0.2513
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0165 0.1697 0.4903
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0271 0.3175 0.3345
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0082 0.0525 0.0257
Brugia malayi Latrophilin receptor protein 2 0.0082 0.0525 0.0257
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0205 0.2254 0.4155
Onchocerca volvulus 0.0106 0.0868 0.09
Echinococcus multilocularis muscleblind protein 0.0757 1 1
Onchocerca volvulus 0.0732 0.9647 1
Mycobacterium ulcerans short chain dehydrogenase 0.0685 0.8994 1
Brugia malayi beta-lactamase family protein 0.0106 0.0868 0.061
Mycobacterium leprae Probable lipase LipE 0.0106 0.0868 0.0871
Loa Loa (eye worm) hypothetical protein 0.0106 0.0868 0.061
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0082 0.0525 0.0257
Schistosoma mansoni hypothetical protein 0.0082 0.0525 0.0604
Brugia malayi latrophilin 2 splice variant baaae 0.0177 0.1857 0.1627
Echinococcus multilocularis beta LACTamase domain containing family member 0.0106 0.0868 0.061
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0205 0.2254 0.2271
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0483 0.6155 0.6047
Loa Loa (eye worm) hypothetical protein 0.0082 0.0525 0.0257
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0255 0.2953 0.2754
Loa Loa (eye worm) hypothetical protein 0.0106 0.0868 0.061
Loa Loa (eye worm) latrophilin receptor protein 2 0.0082 0.0525 0.0257
Mycobacterium ulcerans polyketide synthase Pks13 0.0381 0.4722 0.5101
Mycobacterium ulcerans thioesterase TesA 0.0212 0.2357 0.2388
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0147 0.1437 0.1195
Echinococcus granulosus muscleblind protein 0.0757 1 1
Mycobacterium ulcerans thioesterase 0.0212 0.2357 0.2388
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0271 0.3175 0.3345
Schistosoma mansoni hypothetical protein 0.0359 0.4421 1
Plasmodium vivax SET domain protein, putative 0.0092 0.0671 0.7254
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0064 0.0275 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0106 0.0868 1
Mycobacterium ulcerans polyketide synthase Pks9 0.0169 0.1742 0.1683
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0271 0.3175 0.3327
Mycobacterium ulcerans polyketide synthase 0.0271 0.3175 0.3327
Mycobacterium tuberculosis Probable lipase LipE 0.0106 0.0868 0.0706
Schistosoma mansoni hypothetical protein 0.0359 0.4421 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0106 0.0868 0.061
Mycobacterium tuberculosis Hypothetical protein 0.0077 0.0454 0.0233
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0106 0.0868 0.1431
Mycobacterium ulcerans Type I modular polyketide synthase 0.0255 0.2953 0.3072
Leishmania major hypothetical protein, conserved 0.0106 0.0868 1
Loa Loa (eye worm) hypothetical protein 0.0259 0.3005 0.2807
Echinococcus granulosus beta LACTamase domain containing family member 0.0106 0.0868 0.061
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0169 0.1742 0.1683
Mycobacterium leprae Polyketide synthase Pks13 0.0381 0.4722 1
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0247 0.2843 0.2966
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0147 0.1437 0.2803
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0145 0.141 0.1326
Giardia lamblia Methyltransferase like 2 0.0077 0.0454 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0679 0.8903 0.9896
Schistosoma mansoni methyltransferase-related 0.0077 0.0454 0.0433
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0643 0.84 0.8355
Toxoplasma gondii ABC1 family protein 0.0106 0.0868 0.2046
Mycobacterium tuberculosis Conserved protein 0.0106 0.0868 0.0706
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0092 0.0671 0.1367
Trichomonas vaginalis D-aminoacylase, putative 0.0106 0.0868 0.045
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0255 0.2953 0.581
Loa Loa (eye worm) beta-lactamase 0.0106 0.0868 0.061
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0183 0.1946 0.1939
Loa Loa (eye worm) fatty acid synthase 0.0251 0.2905 0.2705
Echinococcus granulosus geminin 0.0359 0.4421 0.4263
Plasmodium falciparum 3-oxoacyl-acyl-carrier protein synthase I/II 0.0064 0.0275 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0205 0.2254 0.2271
Loa Loa (eye worm) hypothetical protein 0.0106 0.0868 0.061
Echinococcus multilocularis muscleblind protein 1 0.0757 1 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0255 0.2953 0.3091
Loa Loa (eye worm) hypothetical protein 0.0177 0.1857 0.1627
Echinococcus granulosus GPCR family 2 0.0082 0.0525 0.0257
Loa Loa (eye worm) hypothetical protein 0.0106 0.0868 0.061
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0208 0.2301 0.2346
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] synthase i/ii, putative 0.0064 0.0275 0.172
Echinococcus multilocularis geminin 0.0359 0.4421 0.4263
Brugia malayi beta-lactamase 0.0106 0.0868 0.061
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0147 0.1437 0.1195
Loa Loa (eye worm) hypothetical protein 0.0106 0.0868 0.061
Brugia malayi Methyltransferase-like protein 4 0.0077 0.0454 0.0185
Trichomonas vaginalis set domain proteins, putative 0.0732 0.9647 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0247 0.2845 0.2643
Echinococcus multilocularis GPCR, family 2 0.0082 0.0525 0.0257
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0381 0.4722 0.5114
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0147 0.1437 0.1195
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0092 0.0671 0.0957
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0271 0.3175 0.6337
Loa Loa (eye worm) hypothetical protein 0.0174 0.1823 0.1592
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0103 0.0823 0.0655
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0092 0.0671 0.0408
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0092 0.0671 0.0957
Plasmodium vivax hypothetical protein, conserved 0.0106 0.0868 1
Onchocerca volvulus 0.0238 0.2718 0.2818
Mycobacterium ulcerans esterase/lipase LipP 0.0106 0.0868 0.0681
Trichomonas vaginalis penicillin-binding protein, putative 0.0106 0.0868 0.045
Loa Loa (eye worm) hypothetical protein 0.0428 0.5385 0.5254
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0082 0.0525 0.0257
Mycobacterium tuberculosis Conserved protein 0.0077 0.0454 0.0233
Mycobacterium tuberculosis Probable thioesterase TesA 0.0212 0.2357 0.2409
Onchocerca volvulus 0.0092 0.0671 0.0696
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0147 0.1437 0.2803
Schistosoma mansoni hypothetical protein 0.0082 0.0525 0.0604
Mycobacterium ulcerans polyketide synthase MbtD 0.0078 0.0477 0.0232
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0147 0.1437 0.2803
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0259 0.3005 0.2807
Loa Loa (eye worm) acyl carrier protein 0.0117 0.1021 0.0768
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0147 0.1437 0.1195
Brugia malayi beta-lactamase family protein 0.0106 0.0868 0.061
Brugia malayi MH2 domain containing protein 0.0247 0.2845 0.2643
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0088 0.0606 0.0407
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0082 0.0525 0.0257
Onchocerca volvulus Fatty acid synthase homolog 0.0459 0.5823 0.6037
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0255 0.2953 0.3072
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0381 0.4722 0.5114
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.008 0.05 0.0285
Schistosoma mansoni hypothetical protein 0.0082 0.0525 0.0604
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0082 0.0525 0.0257
Mycobacterium leprae Probable polyketide synthase Pks1 0.0271 0.3175 0.6337

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3.8 nM Inhibition of human 11beta HSD1 by SPA assay ChEMBL. 18440811
IC50 (binding) = 8.2 nM Inhibition of mouse 11beta HSD1 by SPA assay ChEMBL. 18440811
IC50 (binding) > 4000 nM Inhibition of human 11beta HSD2 ChEMBL. 18440811
IC50 (binding) > 4000 nM Inhibition of mouse 11beta HSD2 ChEMBL. 18440811

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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