Detailed information for compound 453788

Basic information

Technical information
  • TDR Targets ID: 453788
  • Name: 3-amino-7-[3-(aminomethyl)pyrrolidin-1-yl]-8- chloro-1-cyclopropyl-6-fluoroquinazoline-2,4- dione
  • MW: 367.806 | Formula: C16H19ClFN5O2
  • H donors: 2 H acceptors: 2 LogP: 0.92 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCC1CCN(C1)c1c(F)cc2c(c1Cl)n(C1CC1)c(=O)n(c2=O)N
  • InChi: 1S/C16H19ClFN5O2/c17-12-13-10(15(24)23(20)16(25)22(13)9-1-2-9)5-11(18)14(12)21-4-3-8(6-19)7-21/h5,8-9H,1-4,6-7,19-20H2
  • InChiKey: KHTSEDLVGMSKAJ-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 3-amino-7-[3-(aminomethyl)pyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-quinazoline-2,4-dione
  • 3-amino-7-[3-(aminomethyl)-1-pyrrolidinyl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione
  • 7-[3-(aminomethyl)pyrrolidin-1-yl]-3-azanyl-8-chloro-1-cyclopropyl-6-fluoro-quinazoline-2,4-dione
  • 3-amino-7-[3-(aminomethyl)pyrrolidino]-8-chloro-1-cyclopropyl-6-fluoro-quinazoline-2,4-quinone
  • 3-amino-7-[3-(aminomethyl)pyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-quinazoline-2,4-quinone

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
Trichomonas vaginalis Esterase, putative 0.0039 0 0.5
Treponema pallidum N-acetylphosphinothricin-tripetide-deacetylase 0.0039 0 0.5
Toxoplasma gondii alpha/beta hydrolase fold domain-containing protein 0.0039 0 0.5
Mycobacterium ulcerans lipase LipI 0.0039 0 0.5
Mycobacterium tuberculosis Probable lipase LipH 0.0039 0 0.5
Mycobacterium ulcerans carboxylesterase LipQ 0.0039 0 0.5
Mycobacterium ulcerans esterase/lipase 0.0039 0 0.5
Mycobacterium ulcerans esterase LipC 0.0039 0 0.5
Mycobacterium ulcerans lipase LipU 0.0039 0 0.5
Mycobacterium tuberculosis Probable esterase LipO 0.0039 0 0.5
Mycobacterium tuberculosis Probable acetyl-hydrolase/esterase LipR 0.0039 0 0.5
Onchocerca volvulus 0.0039 0 0.5
Brugia malayi aryl-acylamidase 0.0039 0 0.5
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.2279 1 1
Trypanosoma brucei Isoprenylcysteine alpha-carbonyl methylesterase, putative 0.0039 0 0.5
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.2279 1 1
Trypanosoma cruzi Isoprenylcysteine alpha-carbonyl methylesterase, putative 0.0039 0 0.5
Leishmania major ecotin, putative 0.0039 0 0.5
Loa Loa (eye worm) hypothetical protein 0.2279 1 1
Mycobacterium ulcerans esterase LipW 0.0039 0 0.5
Mycobacterium tuberculosis Probable lipase/esterase LipN 0.0039 0 0.5
Mycobacterium ulcerans lipase/esterase LipN 0.0039 0 0.5
Mycobacterium tuberculosis Probable esterase LipC 0.0039 0 0.5
Trichomonas vaginalis Esterase, putative 0.0039 0 0.5
Trichomonas vaginalis Esterase, putative 0.0039 0 0.5
Mycobacterium leprae Possible lipase LipU 0.0039 0 0.5
Toxoplasma gondii alpha/beta hydrolase fold domain-containing protein 0.0039 0 0.5
Trypanosoma cruzi Isoprenylcysteine alpha-carbonyl methylesterase, putative 0.0039 0 0.5
Mycobacterium tuberculosis Possible lipase LipU 0.0039 0 0.5
Echinococcus multilocularis hormone sensitive lipase 0.2279 1 0.5
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.2279 1 1
Mycobacterium ulcerans acetyl hydrolase MbtJ 0.0039 0 0.5
Mycobacterium ulcerans lipase LipU 0.0039 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0039 0 0.5
Mycobacterium ulcerans lipase LipH 0.0039 0 0.5
Trypanosoma cruzi Alpha/beta hydrolase domain-containing protein 0.0039 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0039 0 0.5
Mycobacterium tuberculosis Probable esterase LipM 0.0039 0 0.5
Mycobacterium tuberculosis Probable non lipolytic carboxylesterase NlhH 0.0039 0 0.5
Trypanosoma cruzi serine peptidase, Clan SC, Family S9D 0.0039 0 0.5
Mycobacterium tuberculosis Probable carboxylesterase LipQ 0.0039 0 0.5
Mycobacterium tuberculosis Putative acetyl hydrolase MbtJ 0.0039 0 0.5
Mycobacterium tuberculosis Probable esterase/lipase LipF 0.0039 0 0.5
Mycobacterium ulcerans membrane-bound esterase LipM 0.0039 0 0.5
Mycobacterium tuberculosis Possible esterase LipW 0.0039 0 0.5
Mycobacterium ulcerans esterase LipO 0.0039 0 0.5
Leishmania major hypothetical protein, conserved 0.0039 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.3 uM Inhibition of Escherichia coli H560 DNA gyrase assessed as DNA cleavage ChEMBL. 17196390
MIC (functional) = 0.13 ug ml-1 Antibacterial activity against Streptococcus pyogenes C-203 SP1-1 ChEMBL. 17196390
MIC (functional) = 0.25 ug ml-1 Antibacterial activity against membrane efflux-pump deficient Escherichia coli Tol C EC-2549 ChEMBL. 17196390
MIC (functional) = 0.25 ug ml-1 Antibacterial activity against Enterococcus faecalis MGH-2 EF1-1 ChEMBL. 17196390
MIC (functional) = 0.25 ug ml-1 Antibacterial activity against membrane efflux-pump deficient Escherichia coli Tol C EC-2549 ChEMBL. 17196390
MIC (functional) = 0.5 ug ml-1 Antibacterial activity against Staphylococcus aureus UC-76 SA-1 ChEMBL. 17196390
MIC (functional) = 4 ug ml-1 Antibacterial activity against Escherichia coli MC4100 EC-2026 ChEMBL. 17196390
MIC (functional) = 4 ug ml-1 Antibacterial activity against Escherichia coli MC4100 EC-2026 ChEMBL. 17196390

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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