Detailed information for compound 1191843

Basic information

Technical information
  • TDR Targets ID: 1191843
  • Name: ChemDiv2_001869
  • MW: 370.404 | Formula: C22H18N4O2
  • H donors: 0 H acceptors: 3 LogP: 3.77 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)c1nc2ccccc2n2c1c1n(C)c(=O)n(c(=O)c1c2)C
  • InChi: 1S/C22H18N4O2/c1-13-8-10-14(11-9-13)18-20-19-15(21(27)25(3)22(28)24(19)2)12-26(20)17-7-5-4-6-16(17)23-18/h4-12H,1-3H3
  • InChiKey: QMODGWYRAPYPLM-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

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 ulcerans fructose-bisphosphate aldolase 0.0144 0.2312 0.4619
Schistosoma mansoni hypothetical protein 0.04 0.7048 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0085 0.1228 0.1212
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0087 0.1272 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0509 0.0492
Trichomonas vaginalis glutaminase, putative 0.0289 0.4985 0.9606
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0.0077 0.0468
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0087 0.1272 0.2451
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0087 0.1272 0.2472
Leishmania major phosphoinositide phosphatase 0.0185 0.3071 1
Loa Loa (eye worm) hypothetical protein 0.0088 0.1279 0.2439
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0.0077 0.0468
Leishmania major hypothetical protein, conserved 0.0029 0.0187 0.0553
Onchocerca volvulus Huntingtin homolog 0.0147 0.2378 0.5856
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0054 0.0658 0.2097
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0083 0.1183 1
Echinococcus granulosus L aminoadipate semialdehyde 0.0088 0.1279 0.1264
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.0077 0.0116
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0124 0.1954 0.634
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0083 0.1183 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0294 0.509 0.9808
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.0788 0.1095
Trichomonas vaginalis glucosylceramidase, putative 0.0197 0.3288 0.6323
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0077 0.0114
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0509 0.0699
Brugia malayi MH2 domain containing protein 0.0139 0.2216 0.427
Trichomonas vaginalis glucosylceramidase, putative 0.03 0.5189 1
Toxoplasma gondii 4'-phosphopantetheinyl transferase domain-containing protein 0.0025 0.0115 0.0346
Entamoeba histolytica hypothetical protein 0.0085 0.1228 0.2386
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.0077 0.0059
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0028 0.0184 0.0973
Echinococcus granulosus geminin 0.04 0.7048 0.7043
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.03 0.5189 1
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.0788 0.1095
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0085 0.1228 0.1212
Trypanosoma cruzi PAB1-binding protein , putative 0.0029 0.0187 0.1347
Loa Loa (eye worm) MH2 domain-containing protein 0.0139 0.2216 0.425
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0061 0.0788 0.2521
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0509 0.0492
Schistosoma mansoni hypothetical protein 0.04 0.7048 1
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0025 0.0115 0.0318
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0083 0.1183 0.2345
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0054 0.0658 0.2097
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0124 0.1954 0.1939
Brugia malayi follicle stimulating hormone receptor 0.0284 0.4896 0.9434
Treponema pallidum fructose-bisphosphate aldolase 0.0294 0.509 1
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.0087 0.1269 0.2466
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0087 0.1272 0.2472
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0028 0.0184 0.0215
Loa Loa (eye worm) hypothetical protein 0.0087 0.1272 0.2425
Loa Loa (eye worm) transcription factor SMAD2 0.0139 0.2216 0.425
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpB 0.0185 0.3071 0.6146
Schistosoma mansoni hypothetical protein 0.0085 0.1228 0.1721
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0124 0.1954 0.3897
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0284 0.4896 0.9432
Trichomonas vaginalis glucosylceramidase, putative 0.0207 0.3483 0.6701
Trichomonas vaginalis glucosylceramidase, putative 0.03 0.5189 1
Echinococcus multilocularis peptidase Clp (S14 family) 0.0054 0.0658 0.0641
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0509 0.0492
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0294 0.509 0.9808
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0294 0.509 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0509 0.0492
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0124 0.1954 0.3765
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.0788 0.1549
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0509 0.095
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0087 0.1272 0.1784
Trichomonas vaginalis glucosylceramidase, putative 0.03 0.5189 1
Giardia lamblia Fructose-bisphosphate aldolase 0.0294 0.509 1
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0083 0.1183 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.1006 0.191
Trichomonas vaginalis glucosylceramidase, putative 0.0197 0.3288 0.6323
Onchocerca volvulus Huntingtin homolog 0.0147 0.2378 0.5856
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0083 0.1183 0.1167
Plasmodium vivax ataxin-2 like protein, putative 0.0029 0.0187 0.0996
Brugia malayi Protein-tyrosine phosphatase 0.0083 0.1199 0.231
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0054 0.0658 0.2472
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.03 0.5189 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0061 0.0788 0.0771
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0087 0.1272 0.1256
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0083 0.1183 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.0788 0.1549
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0088 0.1279 0.2465
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0116 0.1799 0.3444
Trypanosoma brucei hypothetical protein, conserved 0.0025 0.0115 0.0774
Brugia malayi Probable ClpP-like protease 0.0083 0.1183 0.228
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0025 0.0115 0.0346
Toxoplasma gondii hypothetical protein 0.0028 0.0184 0.0973
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0087 0.1272 0.2425
Trichomonas vaginalis glucosylceramidase, putative 0.03 0.5189 1
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative 0.0025 0.0115 0.0346
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0294 0.509 0.9808
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.0087 0.1269 0.2466
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0.0077 0.0192
Schistosoma mansoni ap endonuclease 0.0023 0.0077 0.0084
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0025 0.0115 0.0076
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0509 0.0699
Leishmania major phosphopantetheinyl transferase-like protein 0.0025 0.0115 0.0318
Trichomonas vaginalis conserved hypothetical protein 0.0185 0.3071 0.5904
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.0187 0.0996
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0083 0.1183 0.4861
Mycobacterium ulcerans glutaminase 0.0289 0.4985 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0029 0.0187 0.1347
Mycobacterium leprae ATP-dependent Clp protease proteolytic subunit 1 0.0028 0.0184 0.0316
Trichomonas vaginalis glucosylceramidase, putative 0.0207 0.3483 0.6701
Brugia malayi hypothetical protein 0.0029 0.0187 0.036
Echinococcus multilocularis ubiquitin specific protease 41 0.0087 0.1272 0.1256
Loa Loa (eye worm) hypothetical protein 0.0083 0.1183 0.2253
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0144 0.2312 0.7515
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0087 0.1272 1
Trypanosoma cruzi tyrosine phosphatase, putative 0.0053 0.0641 0.4967
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0087 0.1272 0.1256
Entamoeba histolytica hypothetical protein, conserved 0.0053 0.0641 0.1228
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0509 0.0982
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0.0077 0.0118
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0083 0.1183 0.2207
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0294 0.509 0.9808
Echinococcus granulosus ubiquitin specific protease 41 0.0087 0.1272 0.1256
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PTPB (protein-tyrosine-phosphatase) (PTPase) 0.0185 0.3071 1
Schistosoma mansoni ap endonuclease 0.0023 0.0077 0.0084
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.0077 0.0148
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0124 0.1954 0.1939
Loa Loa (eye worm) hypothetical protein 0.0073 0.1006 0.191
Toxoplasma gondii aldehyde dehydrogenase 0.0061 0.0788 0.6426
Trichomonas vaginalis glucosylceramidase, putative 0.0197 0.3288 0.6323
Loa Loa (eye worm) hypothetical protein 0.0087 0.1269 0.2418
Entamoeba histolytica phosphatidylinositol-3,4,5-trisphosphate 3-phosphatase, putative 0.0053 0.0641 0.1228
Trichomonas vaginalis glucosylceramidase, putative 0.0197 0.3288 0.6323
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0294 0.509 0.9808
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0077 0.0114
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0083 0.1183 0.2345
Brugia malayi hypothetical protein 0.0085 0.1228 0.2367
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0294 0.509 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.0187 0.0327
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0509 0.0699
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0061 0.0788 0.0771
Echinococcus multilocularis neuropeptide receptor A26 0.056 1 1
Echinococcus granulosus peptidase Clp S14 family 0.0054 0.0658 0.0641
Echinococcus multilocularis geminin 0.04 0.7048 0.7043
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0087 0.1272 1
Leishmania major hypothetical protein, unknown function 0.0053 0.0641 0.204
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0.0077 0.0192
Echinococcus granulosus neuropeptide receptor A26 0.056 1 1
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0087 0.1272 0.1784
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0294 0.509 0.9808
Echinococcus multilocularis neuropeptide s receptor 0.056 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.03 0.5189 1
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0025 0.0115 0.0346
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0083 0.1183 1
Toxoplasma gondii 4'-phosphopantetheinyl transferase superfamily protein 0.0025 0.0115 0.0346
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.0018 0.0035
Entamoeba histolytica hypothetical protein 0.0025 0.0115 0.0191
Trichomonas vaginalis glucosylceramidase, putative 0.0197 0.3288 0.6323
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0083 0.1183 0.1167
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0144 0.2312 1
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.0025 0.0115 0.0195
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0061 0.0788 0.2521
Loa Loa (eye worm) hypothetical protein 0.0073 0.1006 0.191
Brugia malayi hypothetical protein 0.0147 0.2378 0.4582
Trichomonas vaginalis conserved hypothetical protein 0.0087 0.1272 0.2425
Trichomonas vaginalis glucosylceramidase, putative 0.03 0.5189 1
Loa Loa (eye worm) glutaminase 0.0289 0.4985 0.9606
Entamoeba histolytica hypothetical protein 0.0085 0.1228 0.2386
Brugia malayi glutaminase DH11.1 0.0289 0.4985 0.9607
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0124 0.1954 0.634
Onchocerca volvulus 0.0088 0.1279 0.0853
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.0187 0.0996
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0087 0.1272 0.1256
Toxoplasma gondii LsmAD domain-containing protein 0.0029 0.0187 0.0996
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.0077 0.0059
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0028 0.0184 0.0973
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0.0077 0.0468
Schistosoma mansoni peptidase Clp (S14 family) 0.0083 0.1183 0.1657
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0.0077 0.0116
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0294 0.509 0.9808
Loa Loa (eye worm) hypothetical protein 0.0147 0.2378 0.4563
Onchocerca volvulus Glucosylceramidase homolog 0.0197 0.3288 1
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0077 0.0114
Trichomonas vaginalis glucosylceramidase, putative 0.0197 0.3288 0.6323
Loa Loa (eye worm) hypothetical protein 0.0147 0.2378 0.4563
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.0018 0.0035
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0087 0.1272 0.2425
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0124 0.1954 0.3897
Schistosoma mansoni transcription factor LCR-F1 0.0085 0.1228 0.1721
Echinococcus multilocularis L aminoadipate semialdehyde 0.0088 0.1279 0.1264
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.0788 0.1549
Trypanosoma brucei PAB1-binding protein , putative 0.0029 0.0187 0.1347
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0087 0.1272 0.1256
Trichomonas vaginalis glucosylceramidase, putative 0.0197 0.3288 0.6323
Entamoeba histolytica hypothetical protein 0.0085 0.1228 0.2386
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0088 0.1279 0.1794
Entamoeba histolytica hypothetical protein 0.0085 0.1228 0.2386
Schistosoma mansoni glutaminase 0.0289 0.4985 0.7066
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0087 0.1272 0.4107
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0083 0.1183 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0083 0.1183 1
Mycobacterium ulcerans phosphopantetheinyl transferase, PptII 0.0025 0.0115 0.0195
Loa Loa (eye worm) glutaminase 2 0.0289 0.4985 0.9606
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0294 0.509 0.9808
Loa Loa (eye worm) hypothetical protein 0.0079 0.1112 0.2116
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0124 0.1954 0.2754

Activities

Activity type Activity value Assay description Source Reference
IC50 (ADMET) = 53 uM Cytotoxicity against human cDDP-sensitive 2008 cells after 72 hrs using crystal violet staining by spectrophotometric analysis ChEMBL. 20951595
Inhibition (binding) < 5 % Inhibition of human thymidylate synthase expressed in Escherichia coli BL21 at 50 uM ChEMBL. 20951595

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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