Detailed information for compound 327494

Basic information

Technical information
  • TDR Targets ID: 327494
  • Name: 6,8-dichloro-2-[3-(4-phenyl-3,6-dihydro-2H-py ridin-1-yl)propyl]-1H-quinazolin-4-one
  • MW: 414.328 | Formula: C22H21Cl2N3O
  • H donors: 1 H acceptors: 3 LogP: 5.33 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cc(Cl)c2c(c1)c(O)nc(n2)CCCN1CCC(=CC1)c1ccccc1
  • InChi: 1S/C22H21Cl2N3O/c23-17-13-18-21(19(24)14-17)25-20(26-22(18)28)7-4-10-27-11-8-16(9-12-27)15-5-2-1-3-6-15/h1-3,5-6,8,13-14H,4,7,9-12H2,(H,25,26,28)
  • InChiKey: BLVNYUHPVLKCLO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens poly (ADP-ribose) polymerase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Poly [ADP-ribose] polymerase 2-A, putative Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus granulosus poly (ADP ribose) polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Brugia malayi WGR domain containing protein Get druggable targets OG5_128423 All targets in OG5_128423
Brugia malayi WGR domain containing protein Get druggable targets OG5_128423 All targets in OG5_128423
Trypanosoma brucei poly(adp-ribose) polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus granulosus poly adp ribose polymerase 2 Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus granulosus poly (ADP ribose) polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Trypanosoma congolense poly(ADP-ribose) polymerase, putative Get druggable targets OG5_128423 All targets in OG5_128423
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma japonicum Poly [ADP-ribose] polymerase 1, putative Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus multilocularis poly (ADP ribose) polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma japonicum ko:K00774 NAD ADP-ribosyltransferase [EC2.4.2.30], putative Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus granulosus poly ADP ribose polymerase 1 Get druggable targets OG5_128423 All targets in OG5_128423
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128423 All targets in OG5_128423
Entamoeba histolytica poly(ADP-ribose) polymerase, putative Get druggable targets OG5_128423 All targets in OG5_128423
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma japonicum Poly [ADP-ribose] polymerase 2, putative Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma mansoni poly [ADP-ribose] polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Neospora caninum hypothetical protein Get druggable targets OG5_128423 All targets in OG5_128423
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128423 All targets in OG5_128423
Trypanosoma brucei gambiense poly(ADP-ribose) polymerase, putative Get druggable targets OG5_128423 All targets in OG5_128423
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma japonicum Poly [ADP-ribose] polymerase 1, putative Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus multilocularis poly (ADP ribose) polymerase 1 Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus multilocularis poly (adp ribose) polymerase 2 Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma japonicum Poly [ADP-ribose] polymerase 2, putative Get druggable targets OG5_128423 All targets in OG5_128423
Entamoeba histolytica hypothetical protein Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus granulosus WGR domain containing protein Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus granulosus poly (ADP ribose) polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Loa Loa (eye worm) poly(ADP-ribose) polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma mansoni poly [ADP-ribose] polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma mansoni poly [ADP-ribose] polymerase Get druggable targets OG5_128423 All targets in OG5_128423
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
Loa Loa (eye worm) aryl-acylamidase 0.0065 0.0097 0.0097
Brugia malayi Carboxylesterase family protein 0.0546 0.1355 1
Entamoeba histolytica poly(ADP-ribose) polymerase, putative 0.0174 0.0381 1
Loa Loa (eye worm) ammd protein 0.0065 0.0097 0.0097
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0095 0.0176 1
Loa Loa (eye worm) carboxylesterase 0.0092 0.0168 0.0168
Plasmodium vivax importin-beta 2, putative 0.003 0.0007 0.5
Echinococcus granulosus microtubule associated protein 2 0.0729 0.1833 0.1831
Loa Loa (eye worm) hypothetical protein 0.0546 0.1355 0.1355
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.007 0.0109 0.0109
Echinococcus granulosus neuroligin 0.0092 0.0168 0.0167
Echinococcus multilocularis acetylcholinesterase 0.0546 0.1355 0.1354
Echinococcus granulosus geminin 0.0179 0.0395 0.0394
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0174 0.0381 0.0379
Echinococcus granulosus importin subunit beta 1 0.003 0.0007 0.0005
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.007 0.0109 0.0108
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.3853 1 1
Echinococcus granulosus poly adp ribose polymerase 2 0.0095 0.0176 0.0175
Echinococcus multilocularis para nitrobenzyl esterase 0.0092 0.0168 0.0167
Loa Loa (eye worm) hypothetical protein 0.0092 0.0168 0.0168
Echinococcus granulosus poly ADP ribose polymerase 1 0.0174 0.0381 0.0379
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.007 0.0109 0.1487
Loa Loa (eye worm) hypothetical protein 0.0092 0.0168 0.0168
Treponema pallidum N-acetylphosphinothricin-tripetide-deacetylase 0.0065 0.0097 0.5
Mycobacterium leprae Possible lipase LipU 0.0065 0.0097 0.5
Echinococcus multilocularis importin subunit beta 1 0.003 0.0007 0.0005
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0095 0.0176 0.0175
Echinococcus multilocularis hormone sensitive lipase 0.3853 1 1
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0082 0.0143 0.0141
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.007 0.0109 1
Echinococcus multilocularis transcription factor Dp 1 0.004 0.0032 0.0031
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0092 0.0168 1
Toxoplasma gondii alpha/beta hydrolase fold domain-containing protein 0.0065 0.0097 0.2321
Schistosoma mansoni gliotactin 0.0092 0.0168 0.0167
Echinococcus multilocularis microtubule associated protein 2 0.0729 0.1833 0.1831
Loa Loa (eye worm) acetylcholinesterase 1 0.0546 0.1355 0.1355
Echinococcus multilocularis carboxylesterase 5A 0.0546 0.1355 0.1354
Echinococcus multilocularis geminin 0.0179 0.0395 0.0394
Loa Loa (eye worm) hypothetical protein 0.0092 0.0168 0.0168
Loa Loa (eye worm) carboxylesterase 0.0546 0.1355 0.1355
Echinococcus multilocularis snurportin 1 0.0325 0.0777 0.0776
Brugia malayi RNA, U transporter 1 0.0087 0.0153 0.1122
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.018 0.0398 1
Echinococcus granulosus carboxylesterase 5A 0.0546 0.1355 0.1354
Onchocerca volvulus 0.0092 0.0168 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0092 0.0168 0.0167
Mycobacterium tuberculosis Carboxylesterase LipT 0.0092 0.0168 1
Schistosoma mansoni BC026374 protein (S09 family) 0.0092 0.0168 0.0167
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0092 0.0168 0.0167
Echinococcus multilocularis poly (adp ribose) polymerase 2 0.0095 0.0176 0.0175
Trichomonas vaginalis spcc417.12 protein, putative 0.0092 0.0168 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0546 0.1355 0.1354
Loa Loa (eye worm) intermediate filament protein 0.0028 0.0001 0.0001
Schistosoma mansoni importin beta-1 0.003 0.0007 0.0005
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0092 0.0168 0.0167
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.0001 0.0001
Echinococcus multilocularis poly (ADP ribose) polymerase 0.004 0.0031 0.003
Brugia malayi Carboxylesterase family protein 0.0092 0.0168 0.1233
Loa Loa (eye worm) hypothetical protein 0.0092 0.0168 0.0168
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.007 0.0109 0.0796
Echinococcus granulosus acetylcholinesterase 0.0546 0.1355 0.1354
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0092 0.0168 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0065 0.0097 0.0096
Brugia malayi hypothetical protein 0.0092 0.0168 0.1233
Brugia malayi WGR domain containing protein 0.0095 0.0176 0.1291
Toxoplasma gondii alpha/beta hydrolase fold domain-containing protein 0.0065 0.0097 0.2321
Loa Loa (eye worm) poly(ADP-ribose) polymerase 0.0068 0.0106 0.0106
Loa Loa (eye worm) hypothetical protein 0.3853 1 1
Schistosoma mansoni hypothetical protein 0.0179 0.0395 0.0394
Loa Loa (eye worm) carboxylesterase 0.0092 0.0168 0.0168
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0857 0.2166 0.2165
Plasmodium falciparum importin beta, putative 0.003 0.0007 0.5
Brugia malayi Carboxylesterase family protein 0.0092 0.0168 0.1233
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0092 0.0168 0.0167
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.007 0.0109 0.6051
Echinococcus granulosus WGR domain containing protein 0.0054 0.0068 0.0066
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.007 0.0109 0.0108
Onchocerca volvulus 0.0092 0.0168 1
Schistosoma mansoni microtubule-associated protein tau 0.0729 0.1833 0.1831
Brugia malayi WGR domain containing protein 0.0174 0.0381 0.2801
Echinococcus granulosus snurportin 1 0.0325 0.0777 0.0776
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.3853 1 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0007 0.0007
Loa Loa (eye worm) hypothetical protein 0.0092 0.0168 0.0168
Brugia malayi aryl-acylamidase 0.0065 0.0097 0.071
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0325 0.0777 0.0777
Schistosoma mansoni hypothetical protein 0.0325 0.0777 0.0776
Brugia malayi Importin beta-1 subunit 0.003 0.0007 0.0038
Schistosoma mansoni acetylcholinesterase 0.0092 0.0168 0.0167
Loa Loa (eye worm) hypothetical protein 0.0095 0.0176 0.0176
Brugia malayi Carboxylesterase family protein 0.0546 0.1355 1
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.3853 1 1
Echinococcus granulosus para nitrobenzyl esterase 0.0092 0.0168 0.0167
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0092 0.0168 1
Onchocerca volvulus 0.0092 0.0168 1
Onchocerca volvulus 0.0092 0.0168 1
Echinococcus granulosus BC026374 protein S09 family 0.0092 0.0168 0.0167
Loa Loa (eye worm) hypothetical protein 0.0546 0.1355 0.1355
Echinococcus granulosus acetylcholinesterase 0.0546 0.1355 0.1354
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.007 0.0109 0.1487
Trypanosoma brucei poly(adp-ribose) polymerase 0.0095 0.0176 1
Loa Loa (eye worm) hypothetical protein 0.0092 0.0168 0.0168
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0095 0.0176 1
Echinococcus multilocularis poly (ADP ribose) polymerase 1 0.0174 0.0381 0.0379
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0092 0.0168 0.0167
Loa Loa (eye worm) hypothetical protein 0.0132 0.0272 0.0272
Brugia malayi Carboxylesterase family protein 0.0092 0.0168 0.1233
Schistosoma mansoni hypothetical protein 0.0179 0.0395 0.0394
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.007 0.0109 0.0108
Echinococcus granulosus poly (ADP ribose) polymerase 0.0054 0.0068 0.0066
Onchocerca volvulus 0.0065 0.0097 0.576
Loa Loa (eye worm) hypothetical protein 0.0092 0.0168 0.0168
Mycobacterium ulcerans carboxylesterase, LipT 0.0092 0.0168 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.0092 0.0168 0.0167
Trypanosoma brucei Isoprenylcysteine alpha-carbonyl methylesterase, putative 0.0065 0.0097 0.5362
Echinococcus multilocularis acetylcholinesterase 0.0546 0.1355 0.1354
Echinococcus multilocularis neuroligin 0.0092 0.0168 0.0167
Brugia malayi Carboxylesterase family protein 0.0092 0.0168 0.1233
Echinococcus multilocularis BC026374 protein (S09 family) 0.0092 0.0168 0.0167
Loa Loa (eye worm) hypothetical protein 0.0028 0.0001 0.0001
Echinococcus granulosus transcription factor Dp 1 0.004 0.0032 0.0031
Onchocerca volvulus 0.0092 0.0168 1

Activities

Activity type Activity value Assay description Source Reference
Concentration (ADMET) 0 ug ml-1 Concentration of the compound in plasma was determined in mice following po administration of 32 mg/kg; NT = not tested ChEMBL. 15293985
Concentration (ADMET) 0 ug/g tissue Concentration of the compound in brain tissue was determined in mice following po administration of 32 mg/kg; NT = not tested ChEMBL. 15293985
IC50 (binding) = 39 nM In vitro inhibitory concentration against human recombinant Poly (ADP-ribose) polymerase 1 ChEMBL. 15293985
IC50 (binding) = 39 nM In vitro inhibitory concentration against human recombinant Poly (ADP-ribose) polymerase 1 ChEMBL. 15293985

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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