Detailed information for compound 172042

Basic information

Technical information
  • TDR Targets ID: 172042
  • Name: N-(4-bromophenyl)-4-(6,7-dimethoxyquinazolin- 4-yl)piperazine-1-carbothioamide
  • MW: 488.401 | Formula: C21H22BrN5O2S
  • H donors: 0 H acceptors: 2 LogP: 4.32 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc2ncnc(c2cc1OC)N1CCN(CC1)/C(=N\c1ccc(cc1)Br)/S
  • InChi: 1S/C21H22BrN5O2S/c1-28-18-11-16-17(12-19(18)29-2)23-13-24-20(16)26-7-9-27(10-8-26)21(30)25-15-5-3-14(22)4-6-15/h3-6,11-13H,7-10H2,1-2H3,(H,25,30)
  • InChiKey: AWQXHPOIWPEBNU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(4-bromophenyl)-4-(6,7-dimethoxy-4-quinazolinyl)-1-piperazinecarbothioamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens platelet-derived growth factor receptor, beta polypeptide Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 dihydrolipoyllysine residue acetyltransferase 0.0191 0.0322 0.0319
Mycobacterium ulcerans pyruvate carboxylase 0.2077 0.3791 1
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.2077 0.3791 1
Leishmania major acetyl-CoA carboxylase, putative 0.5454 1 1
Schistosoma mansoni acetyl-CoA carboxylase 0.5454 1 1
Trypanosoma cruzi glutamine dependent carbamoyl-phosphate synthase, putative 0.047 0.0834 0.0874
Chlamydia trachomatis acetyl-coenzyme A carboxylase carboxyl transferase subunit beta 0.0739 0.133 0.3233
Chlamydia trachomatis biotin carboxylase 0.1886 0.344 1
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0739 0.133 0.172
Entamoeba histolytica acetyl-coA carboxylase, putative 0.093 0.1681 0.5
Toxoplasma gondii pyruvate carboxylase 0.2077 0.3791 0.3584
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0739 0.133 0.2905
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0739 0.133 0.172
Mycobacterium tuberculosis Acetyl/propionyl-CoA carboxylase (beta subunit) AccD6 0.0739 0.133 0.2905
Schistosoma mansoni carbamoyl-phosphate synthetase 0.047 0.0834 0.0529
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.2077 0.3791 1
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.0739 0.133 0.1327
Trypanosoma brucei acetyl-CoA carboxylase 0.5454 1 1
Echinococcus granulosus dihydrolipoyllysine residue succinyltransferase 0.0191 0.0322 0.0319
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.2077 0.3791 0.5922
Brugia malayi Dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex, mitochondrial precursor, puta 0.0191 0.0322 0.0334
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.2077 0.3791 0.3584
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.2077 0.3791 1
Mycobacterium leprae Probable propionyl-CoA carboxylase beta chain 5 AccD5 (PCCASE) (PROPANOYL-COA:CARBON DIOXIDE LIGASE) 0.0739 0.133 0.2905
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.3947 0.7229 1
Loa Loa (eye worm) hypothetical protein 0.0191 0.0322 0.0334
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0739 0.133 0.2905
Plasmodium falciparum carbamoyl phosphate synthetase 0.047 0.0834 0.0742
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.2077 0.3791 0.3584
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.5263 0.9649 1
Toxoplasma gondii carbamoylphosphate synthetase 0.047 0.0834 0.0529
Wolbachia endosymbiont of Brugia malayi carbamoyl phosphate synthase large subunit 0.047 0.0834 0.1476
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.2077 0.3791 1
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.5454 1 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.2077 0.3791 0.3584
Schistosoma mansoni pyruvate carboxylase 0.2077 0.3791 0.3584
Trypanosoma cruzi acetyl-CoA carboxylase 0.3377 0.618 1
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0739 0.133 0.172
Trypanosoma brucei glutamine hydrolysing (not ammonia-dependent) carbomoyl phosphate synthase, putative 0.047 0.0834 0.0529
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0739 0.133 0.2905
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.2077 0.3791 0.3584
Mycobacterium leprae Probable propyonyl-CoA carboxylase beta chain 4 AccD4 (Pccase) 0.0739 0.133 0.2905
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.3947 0.7229 1
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0739 0.133 0.1041
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0739 0.133 0.1041
Echinococcus multilocularis Biotin lipoyl attachment 0.0191 0.0322 0.0319
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.2077 0.3791 0.3789
Leishmania major carbamoyl-phosphate synthase, putative 0.047 0.0834 0.0529
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.2077 0.3791 0.5922
Loa Loa (eye worm) hypothetical protein 0.0018 0.0003 0.0004
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.2077 0.3791 1
Echinococcus multilocularis dihydrolipoyllysine residue succinyltransferase 0.0191 0.0322 0.0319
Loa Loa (eye worm) hypothetical protein 0.0018 0.0003 0.0004
Trypanosoma brucei unspecified product 0.1366 0.2482 0.2232
Brugia malayi Carboxyl transferase domain containing protein 0.5263 0.9649 1
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0739 0.133 0.2905
Loa Loa (eye worm) hypothetical protein 0.0191 0.0322 0.0334
Schistosoma mansoni aspartate carbamoyltransferase 0.047 0.0834 0.0529
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.2077 0.3791 0.3789
Mycobacterium tuberculosis Probable propionyl-CoA carboxylase beta chain 5 AccD5 (pccase) (propanoyl-CoA:carbon dioxide ligase) 0.0739 0.133 0.2905
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.5454 1 1
Mycobacterium ulcerans carbamoyl phosphate synthase large subunit 0.047 0.0834 0.1476
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0739 0.133 0.2905
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.5454 1 1
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0739 0.133 0.1041
Loa Loa (eye worm) hypothetical protein 0.0191 0.0322 0.0334
Brugia malayi Lipoamide acyltransferase component of branched-chain alpha-keto aciddehydrogenase complex, mitochondrial precursor 0.0191 0.0322 0.0334
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0739 0.133 0.2905
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.2077 0.3791 1
Echinococcus granulosus Biotin lipoyl attachment 0.0191 0.0322 0.0319
Mycobacterium leprae ACETYL/PROPIONYL-CoA CARBOXYLASE (BETA SUBUNIT) ACCD6 0.0739 0.133 0.2905
Schistosoma mansoni carbamoyl-phosphate synthetase 0.047 0.0834 0.0529
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.2077 0.3791 0.3584
Plasmodium vivax carbamoyl phosphate synthetase, putative 0.047 0.0834 0.0742
Echinococcus granulosus dihydrolipoyllysine residue acetyltransferase 0.0191 0.0322 0.0319
Treponema pallidum pyruvate carboxylase subunit B 0.0191 0.0322 0.5
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0739 0.133 0.1041
Leishmania major carboxylase, putative 0.2077 0.3791 0.3584
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.2077 0.3791 1
Brugia malayi dihydrolipoamide S-acetyltransferase precursor, putative 0.0191 0.0322 0.0334
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.0739 0.133 0.1327
Trypanosoma cruzi glutamine-dependent carbamoyl-phosphate synthetase, putative 0.047 0.0834 0.0874
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0739 0.133 0.1041
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.093 0.1681 0.5
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0739 0.133 0.2905

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.22 uM l-1 Inhibition of Platelet-derived growth factor receptor beta phosphorylation ChEMBL. 12086491
IC50 (binding) = 0.22 uM l-1 Inhibition of Platelet-derived growth factor receptor beta phosphorylation ChEMBL. 12086491
Plasma concentration (ADMET) = 0.1 ug ml-1 Plasma drug concentration after Oral administration to SD Rat 8 at 8 hr ChEMBL. 12086491
Plasma concentration (ADMET) = 0.4 ug ml-1 Plasma drug concentration after Oral administration to SD Rat 7 at 8 hr ChEMBL. 12086491
Plasma concentration (ADMET) = 6.6 ug ml-1 Plasma drug concentration after Oral administration to SD Rat 7 at 1 hr ChEMBL. 12086491
Plasma concentration (ADMET) = 7.1 ug ml-1 Plasma drug concentration after Oral administration to SD Rat 8 at 1 hr ChEMBL. 12086491

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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