Detailed information for compound 1391161

Basic information

Technical information
  • TDR Targets ID: 1391161
  • Name: N-(4-bromophenyl)-1-(2-fluorophenyl)-3,4-dihy dro-1H-pyrrolo[2,1-c]pyrazine-2-carbothioamid e
  • MW: 430.336 | Formula: C20H17BrFN3S
  • H donors: 0 H acceptors: 0 LogP: 4.61 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc(cc1)N=C(N1CCn2c(C1c1ccccc1F)ccc2)S
  • InChi: 1S/C20H17BrFN3S/c21-14-7-9-15(10-8-14)23-20(26)25-13-12-24-11-3-6-18(24)19(25)16-4-1-2-5-17(16)22/h1-11,19H,12-13H2,(H,23,26)
  • InChiKey: FLYHLXQMCFIHLI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • MLS000683206
  • SMR000323036

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0041 0.0034 0.0035
Mycobacterium tuberculosis Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase 0.0113 0.0318 0.0332
Mycobacterium tuberculosis P-hydroxybenzoyl-AMP ligase FadD22 0.0113 0.0318 0.0332
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0113 0.0318 0.0332
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.0161 0.0168
Onchocerca volvulus 0.0113 0.0318 1
Onchocerca volvulus 0.0113 0.0318 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0113 0.0318 0.0318
Mycobacterium ulcerans acyl-CoA synthetase 0.0113 0.0318 0.0318
Brugia malayi AMP-binding enzyme family protein 0.0113 0.0318 0.0318
Mycobacterium ulcerans hypothetical protein 0.0113 0.0318 0.0318
Plasmodium vivax acetyl-CoA synthetase, putative 0.0113 0.0318 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0113 0.0318 0.0332
Brugia malayi AMP-binding enzyme family protein 0.0113 0.0318 0.0318
Trypanosoma cruzi acetyl-CoA synthetase, putative 0.0113 0.0318 0.0328
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0161 0.0166
Mycobacterium tuberculosis Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0113 0.0318 0.0332
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.0161 0.0168
Entamoeba histolytica acyl-CoA synthetase, putative 0.0113 0.0318 1
Giardia lamblia Long chain fatty acid CoA ligase 5 0.0033 0 0.5
Giardia lamblia Hypothetical protein 0.0033 0 0.5
Plasmodium falciparum acetyl-CoA synthetase, putative 0.0113 0.0318 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.0161 0.0166
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0113 0.0318 0.0318
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0113 0.0318 0.0332
Loa Loa (eye worm) hypothetical protein 0.0113 0.0318 0.0318
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0113 0.0318 0.0332
Giardia lamblia Long chain fatty acid CoA ligase 4 0.0033 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0113 0.0318 0.0318
Giardia lamblia Long chain fatty acid CoA ligase 5 0.0033 0 0.5
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0113 0.0318 0.0318
Loa Loa (eye worm) hypothetical protein 0.0113 0.0318 0.0318
Mycobacterium ulcerans acyl-CoA synthetase 0.0113 0.0318 0.0318
Giardia lamblia Long chain fatty acid CoA ligase 5 0.0033 0 0.5
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.0161 0.0166
Brugia malayi AMP-binding enzyme family protein 0.0113 0.0318 0.0318
Brugia malayi AMP-binding enzyme family protein 0.0113 0.0318 0.0318
Trypanosoma brucei long-chain-fatty-acid-CoA ligase, putative 0.0113 0.0318 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0109 0.0109
Schistosoma mansoni acetyl-CoA synthetase 0.0113 0.0318 0.0328
Leishmania major long-chain-fatty-acid-CoA ligase, putative 0.0113 0.0318 0.0332
Onchocerca volvulus 0.0113 0.0318 1
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0113 0.0318 0.0332
Mycobacterium ulcerans non-ribosomal peptide synthetase MbtE 0.0113 0.0318 0.0318
Mycobacterium leprae possible long-chain acyl-CoA synthase 0.246 0.9554 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0161 0.0161
Brugia malayi acetyl-Coenzyme A synthetase 2 0.0113 0.0318 0.0318
Mycobacterium ulcerans O-succinylbenzoic acid--CoA ligase 0.0113 0.0318 0.0318
Leishmania major 4-coumarate:coa ligase-like protein 0.0113 0.0318 0.0332
Mycobacterium ulcerans acyl-CoA synthetase 0.0113 0.0318 0.0318
Mycobacterium ulcerans acyl-CoA synthetase 0.0113 0.0318 0.0318
Mycobacterium leprae POSSIBLE O-SUCCINYLBENZOIC ACID--CoA LIGASE MENE (OSB-CoA SYNTHETASE) (O-SUCCINYLBENZOATE-CoA SYNTHASE) 0.0113 0.0318 0.0332
Mycobacterium ulcerans phenyloxazoline synthase MbtB 0.0113 0.0318 0.0318
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0113 0.0318 0.0318
Echinococcus multilocularis acetyl coenzyme A synthetase, cytoplasmic 0.0113 0.0318 0.0328
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0113 0.0318 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0113 0.0318 0.0318
Entamoeba histolytica acyl-CoA synthetase, putative 0.0113 0.0318 1
Trypanosoma cruzi long-chain-fatty-acid-CoA ligase, putative 0.0113 0.0318 0.0328
Onchocerca volvulus 0.0113 0.0318 1
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0033 0 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0113 0.0318 0.0318
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0109 0.0109
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0113 0.0318 0.0318
Mycobacterium ulcerans acetyl-CoA synthetase 0.0113 0.0318 0.0318
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0113 0.0318 0.0318
Toxoplasma gondii propionate-CoA ligase 0.0113 0.0318 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0034 0.0034
Trichomonas vaginalis antibiotic synthetase, putative 0.0113 0.0318 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0161 0.0161
Leishmania major fatty acid transporter protein-like protein 0.246 0.9554 1
Echinococcus granulosus acetyl coenzyme A synthetase cytoplasmic 0.0113 0.0318 0.0328
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0161 0.0166
Mycobacterium tuberculosis Probable peptide synthetase Nrp (peptide synthase) 0.0113 0.0318 0.0332
Mycobacterium leprae Probable fatty-acid-CoA synthetase FadD22 (fatty-acid-CoA ligase) (fatty-acid-CoA synthase) 0.0113 0.0318 0.0332
Trichomonas vaginalis antibiotic synthetase, putative 0.0113 0.0318 1
Mycobacterium ulcerans bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ACP synthetase 0.0113 0.0318 0.0318
Loa Loa (eye worm) hypothetical protein 0.0041 0.0034 0.0034
Leishmania major acetyl-CoA synthetase, putative 0.0113 0.0318 0.0332
Trypanosoma cruzi fatty acid transporter protein-like, putative 0.2492 0.9682 1
Trypanosoma cruzi fatty acid transporter protein-like, putative 0.2492 0.9682 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD6 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.246 0.9554 1
Echinococcus multilocularis long chain fatty acid transport protein 4 0.2492 0.9682 1
Mycobacterium tuberculosis PROBABLE FATTY-ACID-CoA LIGASE FADD18 (FRAGMENT) (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0081 0.0189 0.0198
Schistosoma mansoni FFA transport protein 0.2492 0.9682 1
Entamoeba histolytica acyl-coA synthetase, putative 0.0113 0.0318 1
Mycobacterium ulcerans long-chain-acyl-CoA synthetase 0.2573 1 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0113 0.0318 0.0332
Trypanosoma brucei acetyl-CoA synthetase, putative 0.0113 0.0318 1
Loa Loa (eye worm) AMP-binding enzyme family protein 0.2573 1 1
Mycobacterium tuberculosis Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase) 0.0113 0.0318 0.0332
Giardia lamblia Long chain fatty acid CoA ligase 5 0.0033 0 0.5
Trypanosoma cruzi long-chain-fatty-acid-CoA ligase, putative 0.0113 0.0318 0.0328
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0113 0.0318 0.0318
Entamoeba histolytica long-chain-fatty-acid--CoA ligase, putative 0.0113 0.0318 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0113 0.0318 0.0318
Treponema pallidum long-chain-fatty-acid--CoA ligase 0.0033 0 0.5
Echinococcus granulosus long chain fatty acid transport protein 4 0.2492 0.9682 1
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0113 0.0318 0.0332
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0161 0.0161
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0113 0.0318 0.0332
Loa Loa (eye worm) oxidoreductase 0.0113 0.0318 0.0318
Mycobacterium ulcerans non-ribosomal peptide synthetase MbtF 0.0113 0.0318 0.0318
Brugia malayi AMP-binding enzyme family protein 0.0113 0.0318 0.0318
Toxoplasma gondii Acetyl-coenzyme A synthetase 2, putative 0.0113 0.0318 1
Mycobacterium tuberculosis Peptide synthetase MbtF (peptide synthase) 0.0113 0.0318 0.0332
Loa Loa (eye worm) hypothetical protein 0.0113 0.0318 0.0318
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0109 0.0109
Onchocerca volvulus 0.0113 0.0318 1
Giardia lamblia Long chain fatty acid CoA ligase, putative 0.0033 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0113 0.0318 0.0318
Mycobacterium ulcerans acyl-CoA synthetase 0.0113 0.0318 0.0318
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0113 0.0318 0.0332
Mycobacterium tuberculosis Peptide synthetase MbtE (peptide synthase) 0.0113 0.0318 0.0332
Mycobacterium ulcerans acyl-CoA synthetase 0.0113 0.0318 0.0318
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0113 0.0318 0.0332
Mycobacterium ulcerans peptide synthetase Nrp (peptide synthase) 0.0113 0.0318 0.0318
Trypanosoma cruzi acetyl-CoA synthetase, putative 0.0113 0.0318 0.0328
Mycobacterium ulcerans acyl-CoA synthetase 0.0113 0.0318 0.0318
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0109 0.0109
Mycobacterium leprae POSSIBLE FATTY-ACID-CoA LIGASE FADD10 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0113 0.0318 0.0332
Leishmania major acetyl-CoA synthetase, putative 0.0113 0.0318 0.0332
Brugia malayi AMP-binding enzyme family protein 0.0113 0.0318 0.0318
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.0161 0.5055
Mycobacterium ulcerans acyl-CoA synthetase 0.0113 0.0318 0.0318

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 3.5481 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.4668 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.9433 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6979 um PUBCHEM_BIOASSAY: Confirmation of Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) [Related pubchem assays: 1768, 2076, 1766 ] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) 63.0957 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 89.1251 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] ChEMBL. No reference
Potency (functional) 446.6836 uM PUBCHEM_BIOASSAY: Inhibitors of TCP-1 ring complex (TRiC) of Methanococcus maripaludis (MmCpn): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488991] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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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