Detailed information for compound 1329512

Basic information

Technical information
  • TDR Targets ID: 1329512
  • Name: 1-[(2-chlorophenyl)methyl]-3-methyl-N-pentan- 3-ylthieno[4,5-d]pyrazole-5-carboxamide
  • MW: 375.915 | Formula: C19H22ClN3OS
  • H donors: 1 H acceptors: 2 LogP: 5.67 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(NC(=O)c1cc2c(s1)n(nc2C)Cc1ccccc1Cl)CC
  • InChi: 1S/C19H22ClN3OS/c1-4-14(5-2)21-18(24)17-10-15-12(3)22-23(19(15)25-17)11-13-8-6-7-9-16(13)20/h6-10,14H,4-5,11H2,1-3H3,(H,21,24)
  • InChiKey: FEEGIZSQFURPPY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-[(2-chlorophenyl)methyl]-N-(1-ethylpropyl)-3-methyl-thieno[4,5-d]pyrazole-5-carboxamide
  • 1-[(2-chlorophenyl)methyl]-N-(1-ethylpropyl)-3-methyl-5-thieno[4,5-d]pyrazolecarboxamide
  • 1-(2-chlorobenzyl)-N-(1-ethylpropyl)-3-methyl-thieno[4,5-d]pyrazole-5-carboxamide
  • 1-[(2-chlorophenyl)methyl]-3-methyl-N-pentan-3-yl-thieno[4,5-d]pyrazole-5-carboxamide
  • T5239116
  • ZINC02645306
  • MLS000565872
  • SMR000153021

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.0249 0.0527
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0149 0.1419 0.3001
Schistosoma mansoni hypothetical protein 0.0205 0.1998 0.8667
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0249 1
Plasmodium falciparum sphingomyelin synthase 1, putative 0.0024 0.0137 0.4882
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0083 0.0738 0.3695
Mycobacterium tuberculosis Probable hydrolase 0.0035 0.0249 0.0141
Brugia malayi jmjC domain containing protein 0.0099 0.0909 0.1923
Echinococcus granulosus GPCR family 2 0.0083 0.0738 0.3695
Brugia malayi Bromodomain containing protein 0.003 0.0197 0.0417
Mycobacterium tuberculosis Probable lipase LipE 0.0035 0.0249 0.0141
Plasmodium vivax sphingomyelin synthase 1, putative 0.0024 0.0137 0.4167
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0083 0.0738 0.3695
Mycobacterium ulcerans esterase/lipase LipP 0.0035 0.0249 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0037 0.0263 0.0556
Brugia malayi Phosphatidylcholine:ceramide cholinephosphotransferase 2 0.0024 0.0137 0.029
Echinococcus multilocularis peregrin 0.003 0.0197 0.0197
Echinococcus multilocularis sphingomyelin synthase protein 1 0.0024 0.0137 0.0137
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.003 0.0197 0.0855
Schistosoma mansoni pyruvate kinase 0.0033 0.0221 0.0958
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0249 1
Onchocerca volvulus 0.0035 0.0249 0.0317
Echinococcus multilocularis pyruvate kinase 0.0017 0.0057 0.0057
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0035 0.0249 0.0141
Echinococcus granulosus pyruvate kinase 0.0017 0.0057 0.0286
Toxoplasma gondii PHD-finger domain-containing protein 0.003 0.0197 0.7295
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0099 0.0909 0.4549
Toxoplasma gondii pyruvate kinase PyK1 0.0033 0.0221 0.8535
Brugia malayi Pyruvate kinase, M2 isozyme 0.0033 0.0221 0.0467
Schistosoma mansoni hypothetical protein 0.003 0.0197 0.0855
Trypanosoma brucei pyruvate kinase 1, putative 0.0033 0.0221 0.7489
Loa Loa (eye worm) hypothetical protein 0.0033 0.0221 0.0467
Mycobacterium ulcerans hypothetical protein 0.0035 0.0249 1
Loa Loa (eye worm) beta-lactamase 0.0035 0.0249 0.0527
Loa Loa (eye worm) hypothetical protein 0.0035 0.0249 0.0527
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0249 1
Echinococcus multilocularis pyruvate kinase 0.0033 0.0221 0.0221
Onchocerca volvulus Pyruvate kinase homolog 0.0033 0.0221 0.0145
Brugia malayi Phosphatidylcholine:ceramide cholinephosphotransferase 1 0.0469 0.4727 1
Loa Loa (eye worm) hypothetical protein 0.0179 0.1729 0.3658
Echinococcus granulosus peregrin 0.003 0.0197 0.0987
Loa Loa (eye worm) hypothetical protein 0.0035 0.0249 0.0527
Mycobacterium leprae conserved hypothetical protein 0.0035 0.0249 1
Brugia malayi Phosphatidylcholine:ceramide cholinephosphotransferase 3 0.0024 0.0137 0.029
Schistosoma mansoni hypothetical protein 0.0179 0.1729 0.7502
Brugia malayi Pyruvate kinase, muscle isozyme 0.0033 0.0221 0.0467
Echinococcus multilocularis GPCR, family 2 0.0083 0.0738 0.0738
Plasmodium falciparum sphingomyelin synthase 1, putative 0.0024 0.0137 0.4882
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0261 0.2583 0.5465
Brugia malayi beta-lactamase 0.0035 0.0249 0.0527
Loa Loa (eye worm) hypothetical protein 0.0189 0.1837 0.3886
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0261 0.2583 0.5465
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0083 0.0738 0.1562
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0249 1
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0077 0.0682 0.1442
Echinococcus granulosus lysine specific demethylase 5A 0.0037 0.0263 0.1316
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.0249 0.0527
Loa Loa (eye worm) hypothetical protein 0.0052 0.0421 0.089
Entamoeba histolytica hypothetical membrane-spanning protein 0.0024 0.0137 1
Chlamydia trachomatis pyruvate kinase 0.0033 0.0221 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.0119 0.0252
Leishmania major pyruvate kinase 0.0033 0.0221 0.7489
Plasmodium vivax pyruvate kinase, putative 0.0033 0.0221 0.8535
Brugia malayi Latrophilin receptor protein 2 0.0083 0.0738 0.1562
Brugia malayi hypothetical protein 0.0149 0.1425 0.3015
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0149 0.1419 0.6153
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0035 0.0249 0.0141
Schistosoma mansoni jumonji/arid domain-containing protein 0.0037 0.0263 0.1141
Leishmania major pyruvate kinase 0.0033 0.0221 0.7489
Onchocerca volvulus Pyruvate kinase homolog 0.0033 0.0221 0.0145
Loa Loa (eye worm) hypothetical protein 0.0469 0.4727 1
Loa Loa (eye worm) fli-1 protein 0.0234 0.2305 0.4877
Echinococcus multilocularis jumonji domain containing protein 0.0042 0.032 0.032
Brugia malayi jmjC domain containing protein 0.0037 0.0263 0.0556
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0189 0.1837 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0261 0.2583 0.5465
Brugia malayi Ets-domain containing protein 0.0077 0.0682 0.1442
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0249 1
Echinococcus granulosus jumonji domain containing protein 0.0042 0.032 0.16
Loa Loa (eye worm) hypothetical protein 0.0024 0.0137 0.029
Entamoeba histolytica hypothetical protein 0.0024 0.0137 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0137 0.029
Schistosoma mansoni hypothetical protein 0.0083 0.0738 0.3203
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0149 0.1419 0.6153
Mycobacterium ulcerans beta-lactamase 0.0035 0.0249 1
Schistosoma mansoni hypothetical protein 0.0083 0.0738 0.3203
Entamoeba histolytica hypothetical protein 0.0024 0.0137 1
Schistosoma mansoni jumonji domain containing protein 0.0079 0.0698 0.3029
Loa Loa (eye worm) jmjC domain-containing protein 0.0063 0.053 0.1122
Toxoplasma gondii hypothetical protein 0.0024 0.0137 0.4167
Schistosoma mansoni hypothetical protein 0.0205 0.1998 0.8667
Trypanosoma brucei pyruvate kinase 1 0.0033 0.0221 0.7489
Brugia malayi beta-lactamase family protein 0.0035 0.0249 0.0527
Loa Loa (eye worm) hypothetical protein 0.0035 0.0249 0.0527
Echinococcus multilocularis pyruvate kinase 0.0017 0.0057 0.0057
Loa Loa (eye worm) pyruvate kinase-PB 0.0023 0.0119 0.0252
Brugia malayi beta-lactamase family protein 0.0035 0.0249 0.0527
Toxoplasma gondii ABC1 family protein 0.0035 0.0249 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0099 0.0909 0.0909
Loa Loa (eye worm) hypothetical protein 0.0024 0.0137 0.029
Loa Loa (eye worm) hypothetical protein 0.0035 0.0249 0.0527
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0149 0.1419 0.1419
Echinococcus multilocularis GA binding protein alpha chain 0.0077 0.0682 0.0682
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0249 1
Trypanosoma cruzi pyruvate kinase 2, putative 0.0033 0.0221 0.7489
Giardia lamblia Pyruvate kinase 0.0033 0.0221 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0149 0.1419 0.7099
Plasmodium falciparum pyruvate kinase 0.0033 0.0221 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0137 0.029
Loa Loa (eye worm) pyruvate kinase 0.0033 0.0221 0.0467
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0083 0.0738 0.0738
Echinococcus multilocularis pyruvate kinase 0.0033 0.0221 0.0221
Loa Loa (eye worm) hypothetical protein 0.0035 0.0249 0.0527
Schistosoma mansoni gabp alpha 0.0077 0.0682 0.2957
Mycobacterium tuberculosis Probable lipase LipD 0.0035 0.0249 0.0141
Loa Loa (eye worm) hypothetical protein 0.0083 0.0738 0.1562
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.0249 0.1246
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0083 0.0738 0.0738
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0249 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0149 0.1419 0.1419
Echinococcus multilocularis lysine specific demethylase 5A 0.0037 0.0263 0.0263
Loa Loa (eye worm) pyruvate kinase 0.0033 0.0221 0.0467
Mycobacterium tuberculosis Conserved protein 0.0035 0.0249 0.0141
Loa Loa (eye worm) pyruvate kinase 0.0033 0.0221 0.0467
Entamoeba histolytica hypothetical protein 0.0024 0.0137 1
Echinococcus granulosus GA binding protein alpha chain 0.0077 0.0682 0.3412
Plasmodium falciparum sphingomyelin synthase 2, putative 0.0024 0.0137 0.4882
Trypanosoma cruzi pyruvate kinase 2, putative 0.0033 0.0221 0.7489
Toxoplasma gondii PHD-finger domain-containing protein 0.003 0.0197 0.7295
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0149 0.1419 0.6153
Loa Loa (eye worm) latrophilin receptor protein 2 0.0083 0.0738 0.1562
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0249 0.108
Echinococcus granulosus sphingomyelin synthase protein 1 0.0024 0.0137 0.0686
Brugia malayi N-terminal motif family protein 0.0189 0.1837 0.3886
Mycobacterium tuberculosis Probable esterase LipL 0.0035 0.0249 0.0141
Echinococcus granulosus PHD finger protein rhinoceros 0.003 0.0197 0.0987
Entamoeba histolytica hypothetical protein 0.0024 0.0137 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0149 0.1419 0.7099
Schistosoma mansoni pyruvate kinase 0.0017 0.0057 0.0248
Loa Loa (eye worm) hypothetical protein 0.0024 0.0137 0.029
Echinococcus multilocularis pyruvate kinase 0.0017 0.0057 0.0057
Brugia malayi Sphingomyelin synthase-related 1 0.0024 0.0137 0.029
Giardia lamblia PHD finger protein 15 0.003 0.0197 0.8547
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.0249 0.0249
Loa Loa (eye worm) PHD-finger family protein 0.003 0.0197 0.0417
Trichomonas vaginalis pyruvate kinase, putative 0.0033 0.0221 0.7489
Brugia malayi Fli-1 protein 0.0234 0.2305 0.4877
Schistosoma mansoni ets-related 0.0234 0.2305 1
Trichomonas vaginalis pyruvate kinase, putative 0.0033 0.0221 0.7489
Echinococcus granulosus pyruvate kinase 0.0017 0.0057 0.0286
Echinococcus granulosus pyruvate kinase 0.0033 0.0221 0.1106
Schistosoma mansoni pyruvate kinase 0.0033 0.0221 0.0958
Brugia malayi PHD-finger family protein 0.003 0.0197 0.0417
Plasmodium falciparum phd finger protein, putative 0.003 0.0197 0.8547
Mycobacterium tuberculosis Conserved protein 0.0035 0.0249 0.0141
Trypanosoma brucei hypothetical protein, conserved 0.0035 0.0249 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.0566 0.1198
Plasmodium vivax hypothetical protein, conserved 0.003 0.0197 0.7295
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0226 0.2215 1
Schistosoma mansoni hypothetical protein 0.0083 0.0738 0.3203
Loa Loa (eye worm) hypothetical protein 0.003 0.0197 0.0417
Onchocerca volvulus 0.0035 0.0249 0.0317
Onchocerca volvulus 0.0035 0.0249 0.0317
Echinococcus multilocularis geminin 0.0205 0.1998 0.1998
Onchocerca volvulus 0.0149 0.1425 0.749
Echinococcus multilocularis PHD finger protein rhinoceros 0.003 0.0197 0.0197
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0035 0.0249 1
Trichomonas vaginalis esterase, putative 0.0035 0.0249 1
Brugia malayi latrophilin 2 splice variant baaae 0.0179 0.1729 0.3658
Brugia malayi Phosphatidylcholine:ceramide cholinephosphotransferase 1 0.0024 0.0137 0.029
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0149 0.1419 0.3001
Mycobacterium leprae Probable lipase LipE 0.0035 0.0249 1
Entamoeba histolytica hypothetical protein 0.0024 0.0137 1
Mycobacterium tuberculosis Conserved protein 0.0035 0.0249 0.0141
Loa Loa (eye worm) hypothetical protein 0.0149 0.1425 0.3015
Echinococcus granulosus geminin 0.0205 0.1998 1
Onchocerca volvulus Pyruvate kinase homolog 0.0033 0.0221 0.0145
Echinococcus granulosus pyruvate kinase 0.0033 0.0221 0.1106
Plasmodium vivax sphingomyelin synthase 2, putative 0.0024 0.0137 0.4167
Schistosoma mansoni spingomyelin synthetase-related 0.0024 0.0137 0.0595
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0249 0.108
Schistosoma mansoni jumonji/arid domain-containing protein 0.0037 0.0263 0.1141
Leishmania major hypothetical protein, conserved 0.0035 0.0249 1
Mycobacterium ulcerans lipase LipD 0.0035 0.0249 1
Echinococcus granulosus pyruvate kinase 0.0017 0.0057 0.0286
Loa Loa (eye worm) hypothetical protein 0.0261 0.2583 0.5465
Brugia malayi Phosphatidylcholine:ceramide cholinephosphotransferase 2 0.0024 0.0137 0.029
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0249 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0249 0.0527
Brugia malayi Ets-domain containing protein 0.0077 0.0682 0.1442
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0035 0.0249 0.0141
Schistosoma mansoni hypothetical protein 0.0083 0.0738 0.3203
Echinococcus multilocularis pyruvate kinase 0.0026 0.015 0.015

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.5119 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.1095 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 4.1095 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) 12.5893 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.1154 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 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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