Detailed information for compound 1438413

Basic information

Technical information
  • TDR Targets ID: 1438413
  • Name: 1-ethyl-3-[2-[4-(2-fluorophenyl)piperazin-1-y l]-2-oxoethyl]quinazoline-2,4-dione
  • MW: 410.441 | Formula: C22H23FN4O3
  • H donors: 0 H acceptors: 3 LogP: 2.4 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCn1c2ccccc2c(=O)n(c1=O)CC(=O)N1CCN(CC1)c1ccccc1F
  • InChi: 1S/C22H23FN4O3/c1-2-26-18-9-5-3-7-16(18)21(29)27(22(26)30)15-20(28)25-13-11-24(12-14-25)19-10-6-4-8-17(19)23/h3-10H,2,11-15H2,1H3
  • InChiKey: CQQURICMYNOFTH-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 1-ethyl-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxo-ethyl]quinazoline-2,4-dione
  • 1-ethyl-3-[2-[4-(2-fluorophenyl)-1-piperazinyl]-2-oxoethyl]quinazoline-2,4-dione
  • 1-ethyl-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-keto-ethyl]quinazoline-2,4-quinone
  • Oprea1_130071
  • 1-ethyl-3-{2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl}quinazoline-2,4(1H,3H)-dione
  • MLS000047025
  • SMR000033036

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0273 0.2082 0.2761
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0418 0.4247 0.5717
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0633 0.7428 1
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0446 0.4654 0.6265
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0403 0.4022 0.3985
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0446 0.4654 0.6265
Mycobacterium leprae Polyketide synthase Pks13 0.0633 0.7428 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0419 0.4255 0.5728
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0446 0.4654 0.6243
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0419 0.4255 0.5704
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0418 0.4247 0.5717
Mycobacterium ulcerans polyketide synthase 0.0446 0.4654 0.6265
Mycobacterium ulcerans Type I modular polyketide synthase 0.0419 0.4255 0.5728
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0419 0.4255 0.5728
Onchocerca volvulus Fatty acid synthase homolog 0.0778 0.9593 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0419 0.4255 0.5728
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0175 0.0622 0.0837
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0335 0.3002 0.4006
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0136 0.0045 0.006
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0273 0.2082 0.2803
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0245 0.1675 0.2255
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0419 0.4255 0.5704
Mycobacterium ulcerans thioesterase 0.036 0.3374 0.4542
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0335 0.3002 0.4041
Mycobacterium ulcerans polyketide synthase Pks9 0.0273 0.2082 0.2803
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0633 0.7428 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0335 0.3002 0.4041
Toxoplasma gondii type I fatty acid synthase, putative 0.0307 0.2594 0.3914
Mycobacterium ulcerans thioesterase TesA 0.036 0.3374 0.4542
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.034 0.3086 0.4154
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0446 0.4654 0.6265
Brugia malayi AMP-binding enzyme family protein 0.0403 0.4022 0.4022
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0419 0.4255 0.4255
Mycobacterium leprae Probable polyketide synthase Pks1 0.0446 0.4654 0.6243
Loa Loa (eye worm) hypothetical protein 0.0229 0.1434 0.0597
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0446 0.4654 0.6265
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.028 0.2189 0.2718
Mycobacterium ulcerans polyketide synthase Pks13 0.0633 0.7428 1
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0403 0.4022 0.5414
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0446 0.4654 0.6243
Mycobacterium ulcerans Type I modular polyketide synthase 0.0419 0.4255 0.5728
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0136 0.0043 0.0058
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0419 0.4255 0.5728
Loa Loa (eye worm) hypothetical protein 0.0713 0.8617 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0446 0.4654 0.6265
Mycobacterium ulcerans fatty acid synthase Fas 0.0136 0.0043 0.0058
Onchocerca volvulus 0.0751 0.9194 0.9285
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.031 0.2636 0.3549
Mycobacterium tuberculosis Probable thioesterase TesA 0.036 0.3374 0.4542
Toxoplasma gondii type I fatty acid synthase, putative 0.0446 0.4654 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0419 0.4255 0.5728
Loa Loa (eye worm) fatty acid synthase 0.0426 0.4358 0.4425
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.036 0.3374 0.451
Mycobacterium ulcerans polyketide synthase 0.0419 0.4255 0.5728

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 160 uM PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007] ChEMBL. No reference
Potency (functional) 3.1623 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 25.1189 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.