Detailed information for compound 1504149

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 228.988 | Formula: C9H10BF2NO3
  • H donors: 3 H acceptors: 3 LogP: 0.77 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OB([C@H](NC(=O)c1c(F)cccc1F)C)O
  • InChi: 1S/C9H10BF2NO3/c1-5(10(15)16)13-9(14)8-6(11)3-2-4-7(8)12/h2-5,15-16H,1H3,(H,13,14)/t5-/m1/s1
  • InChiKey: QGDLSKBWBZFHDC-RXMQYKEDSA-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
Actinomadura sp. R39 D-alanyl-D-alanine carboxypeptidase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium leprae Possible carboxypeptidase Get druggable targets OG5_138822 All targets in OG5_138822
Mycobacterium tuberculosis Conserved protein Get druggable targets OG5_138822 All targets in OG5_138822
Mycobacterium ulcerans D-alanyl-D-alanine carboxypeptidase Get druggable targets OG5_138822 All targets in OG5_138822
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
Echinococcus multilocularis Niemann Pick C1 protein 0.0111 0.1072 0.1072
Echinococcus granulosus peptidase Clp S14 family 0.0058 0.0481 0.1919
Loa Loa (eye worm) hypothetical protein 0.002 0.006 0.0241
Schistosoma mansoni hypothetical protein 0.0046 0.0349 0.1392
Loa Loa (eye worm) hypothetical protein 0.003 0.0171 0.0682
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0412 0.1643
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.0142 0.1412 0.1521
Mycobacterium leprae ATP-dependent Clp protease proteolytic subunit 1 0.003 0.0176 0.0046
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 0.0135 0.0084
Plasmodium falciparum metacaspase-like protein 0.003 0.0171 0.2089
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0041 0.0289 0.1154
Loa Loa (eye worm) MH2 domain-containing protein 0.0135 0.1334 0.5327
Brugia malayi Cell death protein 3 precursor 0.003 0.0171 0.1281
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0027 0.0135 0.0098
Echinococcus multilocularis caspase 3 0.0082 0.075 0.075
Echinococcus multilocularis protein dispatched 1 0.0054 0.0443 0.0443
Plasmodium vivax hypothetical protein, conserved 0.003 0.0171 0.2089
Brugia malayi Probable ClpP-like protease 0.0088 0.0818 0.6132
Brugia malayi mucosa associated lymphoid tissue lymphoma translocation protein 1 0.003 0.0171 0.1281
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0088 0.0818 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0088 0.0818 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0088 0.0818 0.0775
Loa Loa (eye worm) hypothetical protein 0.024 0.2505 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.003 0.0176 0.215
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.003 0.0171 0.2089
Loa Loa (eye worm) hypothetical protein 0.0027 0.0135 0.0541
Leishmania major metacaspase, putative 0.003 0.0171 0.0682
Echinococcus granulosus caspase 8 0.003 0.0171 0.0682
Trichomonas vaginalis conserved hypothetical protein 0.003 0.0171 0.4648
Mycobacterium leprae Possible carboxypeptidase 0.0819 0.895 1
Schistosoma mansoni peptidase Clp (S14 family) 0.0088 0.0818 0.3267
Echinococcus granulosus Niemann Pick C1 protein 0.0111 0.1072 0.428
Trypanosoma cruzi metacaspase, putative 0.003 0.0171 0.0682
Echinococcus multilocularis sentrin specific protease 7 0.0166 0.1689 0.1689
Echinococcus granulosus Niemann Pick C1 protein 0.0159 0.1602 0.6393
Echinococcus multilocularis caspase 0.0112 0.1082 0.1082
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0088 0.0818 1
Loa Loa (eye worm) hypothetical protein 0.0088 0.0818 0.3267
Entamoeba histolytica acyl-CoA synthetase, putative 0.0027 0.0135 0.0802
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0111 0.1072 0.6346
Schistosoma mansoni family C48 unassigned peptidase (C48 family) 0.0166 0.1689 0.6744
Trichomonas vaginalis conserved hypothetical protein 0.003 0.0171 0.4648
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0088 0.0818 0.0853
Echinococcus multilocularis expressed conserved protein 0.0104 0.0997 0.0997
Echinococcus multilocularis Niemann Pick C1 protein 0.0159 0.1602 0.1602
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.024 0.2505 1
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.0142 0.1412 0.8359
Trypanosoma brucei metacaspase 0.003 0.0171 0.0682
Entamoeba histolytica Ulp1 protease family, C-terminal catalytic domain containing protein 0.0166 0.1689 1
Brugia malayi AMP-binding enzyme family protein 0.0027 0.0135 0.1015
Echinococcus granulosus sterol regulatory element binding protein 0.0048 0.0368 0.1468
Trichomonas vaginalis conserved hypothetical protein 0.003 0.0171 0.4648
Echinococcus granulosus sentrin specific protease 7 0.0166 0.1689 0.6744
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.0102 0.0976 0.3897
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.0412 0.1643
Trypanosoma cruzi metacaspase, putative 0.003 0.0171 0.0682
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.002 0.006 0.0014
Brugia malayi AMP-binding enzyme family protein 0.0027 0.0135 0.1015
Loa Loa (eye worm) hypothetical protein 0.003 0.0171 0.0682
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.003 0.0171 0.2089
Echinococcus granulosus expressed conserved protein 0.0152 0.1528 0.6098
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0102 0.0976 0.3897
Leishmania major 4-coumarate:coa ligase-like protein 0.0027 0.0135 0.0541
Leishmania major 4-coumarate:coa ligase-like protein 0.0027 0.0135 0.0541
Brugia malayi CHE-14 protein 0.0048 0.0368 0.2756
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.024 0.2505 1
Brugia malayi hypothetical protein 0.0041 0.0289 0.2167
Trypanosoma cruzi metacaspase 5, putative 0.003 0.0171 0.0682
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.003 0.0171 0.4648
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.0236 0.246 0.982
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0027 0.0135 0.0084
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.024 0.2505 1
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0088 0.0818 0.5
Loa Loa (eye worm) hypothetical protein 0.0027 0.0135 0.0541
Echinococcus granulosus 6 phosphofructo 2 kinase:fructose 2 0.024 0.2505 1
Mycobacterium ulcerans D-alanyl-D-alanine carboxypeptidase 0.0819 0.895 1
Echinococcus multilocularis caspase 2 0.003 0.0171 0.0171
Toxoplasma gondii hypothetical protein 0.003 0.0176 0.215
Entamoeba histolytica acyl-CoA synthetase, putative 0.0027 0.0135 0.0802
Loa Loa (eye worm) hypothetical protein 0.0138 0.1367 0.5458
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0052 0.0412 0.3084
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0088 0.0818 1
Onchocerca volvulus 0.0027 0.0135 0.0541
Loa Loa (eye worm) hypothetical protein 0.0111 0.1072 0.428
Mycobacterium tuberculosis Conserved protein 0.0819 0.895 1
Echinococcus multilocularis expressed conserved protein 0.0152 0.1528 0.1528
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0113 0.1091 0.4356
Loa Loa (eye worm) hypothetical protein 0.0048 0.0368 0.1468
Echinococcus granulosus Protein patched homolog 1 0.0048 0.0368 0.1468
Brugia malayi Niemann-Pick C1 protein precursor 0.0111 0.1072 0.8034
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.0112 0.1082 0.432
Schistosoma mansoni 6-phosphofructokinase 0.024 0.2505 1
Entamoeba histolytica hypothetical protein 0.0041 0.0289 0.1712
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0088 0.0818 1
Loa Loa (eye worm) hypothetical protein 0.002 0.006 0.0241
Echinococcus multilocularis peptidase Clp (S14 family) 0.0058 0.0481 0.0481
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0088 0.0818 1
Loa Loa (eye worm) hypothetical protein 0.002 0.006 0.0241
Entamoeba histolytica acyl-coA synthetase, putative 0.0027 0.0135 0.0802
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.003 0.0171 0.4648
Plasmodium vivax acyl-CoA synthetase, putative 0.002 0.006 0.0737
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.003 0.0171 0.4648
Schistosoma mansoni subfamily C14A unassigned peptidase (C14 family) 0.003 0.0171 0.0682
Plasmodium falciparum acyl-CoA synthetase 0.002 0.006 0.0737
Trichomonas vaginalis conserved hypothetical protein 0.0048 0.0368 1
Echinococcus multilocularis protein patched 0.0048 0.0368 0.0368
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.024 0.2505 1
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0027 0.0135 0.0084
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.0412 0.0412
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0088 0.0818 0.0853
Brugia malayi MH2 domain containing protein 0.0135 0.1334 1
Onchocerca volvulus Cell death protein 3 homolog 0.003 0.0171 0.0682
Trypanosoma brucei Metacaspase-4 0.003 0.0171 0.0682
Schistosoma mansoni hypothetical protein 0.0046 0.0349 0.1392
Schistosoma mansoni hypothetical protein 0.0046 0.0349 0.1392
Loa Loa (eye worm) hypothetical protein 0.0236 0.246 0.982
Giardia lamblia Hypothetical protein 0.0142 0.1412 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0236 0.246 0.982
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.003 0.0171 0.2089
Brugia malayi AMP-binding enzyme family protein 0.0027 0.0135 0.1015
Loa Loa (eye worm) hypothetical protein 0.002 0.006 0.0241
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.0112 0.1082 0.1082
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0048 0.0368 0.1468
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 0.0135 0.0084
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.0412 0.0412
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.003 0.0171 0.4648
Plasmodium falciparum metacaspase 1 0.003 0.0171 0.2089
Schistosoma mansoni caspase-7 (C14 family) 0.0112 0.1082 0.432
Schistosoma mansoni caspase-7 (C14 family) 0.003 0.0171 0.0682
Echinococcus multilocularis caspase 8 0.003 0.0171 0.0171
Trichomonas vaginalis conserved hypothetical protein 0.003 0.0171 0.4648
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0027 0.0135 0.0098
Trichomonas vaginalis conserved hypothetical protein 0.003 0.0171 0.4648
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.0412 0.1643
Mycobacterium ulcerans hypothetical protein 0.0142 0.1412 0.1521
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0052 0.0412 0.1643
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0088 0.0818 0.0818
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.002 0.006 0.0737
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.003 0.0171 0.4648
Echinococcus granulosus caspase 2 0.003 0.0171 0.0682
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.003 0.0171 0.4648
Trypanosoma cruzi metacaspase 5, putative 0.003 0.0171 0.0682
Onchocerca volvulus 0.024 0.2505 1
Schistosoma mansoni hypothetical protein 0.0041 0.0289 0.1154
Leishmania major 4-coumarate:coa ligase-like protein 0.0027 0.0135 0.0541
Echinococcus multilocularis sterol regulatory element binding protein 0.0048 0.0368 0.0368
Trichomonas vaginalis conserved hypothetical protein 0.003 0.0171 0.4648
Entamoeba histolytica hypothetical protein 0.0041 0.0289 0.1712
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0412 0.1643
Schistosoma mansoni caspase-3 (C14 family) 0.0112 0.1082 0.432
Loa Loa (eye worm) hypothetical protein 0.0058 0.0487 0.1944
Trypanosoma cruzi metacaspase, putative 0.003 0.0171 0.0682
Trypanosoma brucei metacaspase MCA3 0.003 0.0171 0.0682
Entamoeba histolytica hypothetical protein 0.0041 0.0289 0.1712
Loa Loa (eye worm) transcription factor SMAD2 0.0135 0.1334 0.5327
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.003 0.0171 0.4648
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0412 0.1643
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0088 0.0818 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0058 0.0481 0.0392
Echinococcus granulosus expressed conserved protein 0.0104 0.0997 0.3981
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0041 0.0289 0.0289
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.024 0.2505 0.2505
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0236 0.246 0.982
Schistosoma mansoni hypothetical protein 0.0046 0.0349 0.1392
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0027 0.0135 0.0084
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0102 0.0976 0.3897
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.003 0.0176 0.215
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0102 0.0976 0.3897
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.003 0.0171 0.4648
Trypanosoma brucei metacaspase 5, putative 0.003 0.0171 0.0682
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0236 0.246 0.982
Giardia lamblia Hypothetical protein 0.0142 0.1412 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0135 0.0541
Entamoeba histolytica hypothetical protein 0.0041 0.0289 0.1712
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.003 0.0171 0.4648
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0088 0.0818 0.3267
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0058 0.0481 0.0486
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 0.0135 0.0084
Trypanosoma brucei metacaspase MCA2 0.003 0.0171 0.0682
Plasmodium vivax metacaspase 1, putative 0.003 0.0171 0.2089
Echinococcus granulosus caspase 3 0.0082 0.075 0.2993
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0058 0.0481 0.0486
Trypanosoma cruzi metacaspase, putative 0.003 0.0171 0.0682
Loa Loa (eye worm) hypothetical protein 0.002 0.006 0.0241
Schistosoma mansoni transcription factor LCR-F1 0.0041 0.0289 0.1154
Schistosoma mansoni patched 1 0.0048 0.0368 0.1468
Echinococcus granulosus caspase 0.0112 0.1082 0.432
Mycobacterium ulcerans hypothetical protein 0.0027 0.0135 0.0084
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0027 0.0135 0.0084

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 0 % Inhibition of Actinomadura R39 PBP assessed as residual activity at 100 uM after 60 mins ChEMBL. 24900305
IC50 (binding) = 0.5 uM Inhibition of Actinomadura R39 PBP after 60 mins ChEMBL. 24900305

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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