Detailed information for compound 916670

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 308.335 | Formula: C17H16N4O2
  • H donors: 1 H acceptors: 2 LogP: 3.38 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)/C=N/NC(=O)c1c(C)nc2n1cccc2
  • InChi: 1S/C17H16N4O2/c1-12-16(21-10-4-3-5-15(21)19-12)17(22)20-18-11-13-6-8-14(23-2)9-7-13/h3-11H,1-2H3,(H,20,22)/b18-11+
  • InChiKey: RAFFUWXAZKHSRT-WOJGMQOQSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mycobacterium tuberculosis Pantoate--beta-alanine ligase PanC (pantothenate synthetase) (pantoate activating enzyme) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Toxoplasma gondii pantoate-beta-alanine ligase Get druggable targets OG5_129569 All targets in OG5_129569
Mycobacterium tuberculosis Pantoate--beta-alanine ligase PanC (pantothenate synthetase) (pantoate activating enzyme) Get druggable targets OG5_129569 All targets in OG5_129569
Neospora caninum pantoate--beta-alanine ligase, putative Get druggable targets OG5_129569 All targets in OG5_129569
Mycobacterium ulcerans pantoate--beta-alanine ligase Get druggable targets OG5_129569 All targets in OG5_129569
Mycobacterium leprae Probable pantoate--beta-alanine ligase PanC (pantothenate synthetase) (pantoate activating enzyme) Get druggable targets OG5_129569 All targets in OG5_129569

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 expressed conserved protein 0.0135 0.0478 0.0478
Brugia malayi CHE-14 protein 0.0126 0.0439 0.3857
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.005 0.0122 0.0414
Echinococcus multilocularis Niemann Pick C1 protein 0.0294 0.1138 0.1138
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0021 0.0002 0.5
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0021 0.0002 0.0666
Leishmania major importin beta-1 subunit, putative 0.0023 0.0011 0.0543
Plasmodium falciparum metacaspase-like protein 0.0027 0.0025 0.1835
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0107 0.0361 0.217
Echinococcus multilocularis caspase 3 0.0073 0.0218 0.0218
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0027 0.0025 0.0084
Echinococcus granulosus caspase 2 0.0027 0.0025 0.0148
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0027 0.0025 0.0559
Trypanosoma cruzi metacaspase 5, putative 0.0027 0.0025 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0053 0.0134 0.0455
Loa Loa (eye worm) hypothetical protein 0.0053 0.0134 0.1113
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0027 0.0025 0.0559
Echinococcus granulosus importin subunit beta 1 0.0029 0.0034 0.0205
Echinococcus granulosus sentrin specific protease 7 0.0148 0.0532 0.3197
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0027 0.0025 0.0559
Schistosoma mansoni family C48 unassigned peptidase (C48 family) 0.0148 0.0532 0.4424
Trypanosoma cruzi metacaspase, putative 0.0027 0.0025 1
Brugia malayi RNA binding protein 0.0064 0.0181 0.1591
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.005 0.0122 0.0414
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0181 0.1506
Schistosoma mansoni ran 0.0021 0.0002 0.0019
Toxoplasma gondii pantoate-beta-alanine ligase 0.0725 0.2937 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.0208 0.1733
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0181 0.1506
Schistosoma mansoni ran 0.0021 0.0002 0.0019
Brugia malayi RNA, U transporter 1 0.0082 0.0257 0.2256
Mycobacterium ulcerans pantoate--beta-alanine ligase 0.0725 0.2937 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0098 0.0098
Trypanosoma brucei metacaspase MCA2 0.0027 0.0025 0.7189
Schistosoma mansoni importin beta-1 0.0029 0.0034 0.0284
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0027 0.0025 0.0559
Mycobacterium leprae Probable pantoate--beta-alanine ligase PanC (pantothenate synthetase) (pantoate activating enzyme) 0.0725 0.2937 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0098 0.0587
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0053 0.0134 0.0455
Entamoeba histolytica Ulp1 protease family, C-terminal catalytic domain containing protein 0.0148 0.0532 0.4674
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.005 0.0122 0.0414
Echinococcus multilocularis caspase 2 0.0027 0.0025 0.0025
Entamoeba histolytica acyl-CoA synthetase, putative 0.0071 0.0208 0.183
Echinococcus multilocularis importin subunit beta 1 0.0029 0.0034 0.0034
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0021 0.0002 0.0019
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0181 0.1506
Entamoeba histolytica acyl-CoA synthetase, putative 0.0071 0.0208 0.183
Loa Loa (eye worm) hypothetical protein 0.0027 0.0025 0.0204
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0021 0.0002 0.0927
Brugia malayi Importin beta-1 subunit 0.0029 0.0034 0.03
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0309 0.1202 1
Loa Loa (eye worm) hypothetical protein 0.0294 0.1138 0.9465
Schistosoma mansoni hypothetical protein 0.0122 0.042 0.3493
Brugia malayi TAR-binding protein 0.0064 0.0181 0.1591
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0098 0.0812
Brugia malayi hypothetical protein 0.0107 0.0361 0.3171
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0098 0.0812
Echinococcus multilocularis caspase 0.01 0.0329 0.0329
Loa Loa (eye worm) TAR-binding protein 0.0064 0.0181 0.1506
Brugia malayi Niemann-Pick C1 protein precursor 0.0294 0.1138 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0027 0.0025 0.0559
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0098 0.0812
Trypanosoma cruzi metacaspase, putative 0.0027 0.0025 1
Echinococcus granulosus Niemann Pick C1 protein 0.042 0.1664 1
Entamoeba histolytica Ran family GTPase 0.0021 0.0002 0.002
Brugia malayi mucosa associated lymphoid tissue lymphoma translocation protein 1 0.0027 0.0025 0.0216
Plasmodium falciparum acyl-CoA synthetase 0.0053 0.0134 1
Echinococcus multilocularis sterol regulatory element binding protein 0.0126 0.0439 0.0439
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0025 0.0559
Mycobacterium ulcerans acyl-CoA synthetase 0.0071 0.0208 0.0709
Echinococcus granulosus sterol regulatory element binding protein 0.0126 0.0439 0.2639
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0025 0.0559
Leishmania major 4-coumarate:coa ligase-like protein 0.0071 0.0208 1
Onchocerca volvulus Cell death protein 3 homolog 0.0027 0.0025 0.1178
Schistosoma mansoni caspase-7 (C14 family) 0.0027 0.0025 0.0204
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0011 0.0258
Leishmania major 4-coumarate:coa ligase-like protein 0.0071 0.0208 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.0098 0.0812
Brugia malayi AMP-binding enzyme family protein 0.0071 0.0208 0.183
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.005 0.0122 0.0414
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0021 0.0002 0.0002
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0027 0.0025 0.0559
Echinococcus granulosus expressed conserved protein 0.0276 0.1064 0.6395
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0025 0.0559
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0071 0.0208 0.0709
Brugia malayi AMP-binding enzyme family protein 0.0071 0.0208 0.183
Loa Loa (eye worm) hypothetical protein 0.0029 0.0034 0.0284
Schistosoma mansoni subfamily C14A unassigned peptidase (C14 family) 0.0027 0.0025 0.0204
Entamoeba histolytica acyl-coA synthetase, putative 0.0071 0.0208 0.183
Leishmania major GTP-binding protein, putative 0.0021 0.0002 0.0109
Echinococcus multilocularis expressed conserved protein 0.0276 0.1064 0.1064
Echinococcus multilocularis snurportin 1 0.0309 0.1202 0.1202
Entamoeba histolytica hypothetical protein 0.0107 0.0361 0.3171
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0071 0.0208 0.0709
Trypanosoma cruzi metacaspase 5, putative 0.0027 0.0025 1
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0021 0.0002 0.017
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.0034 1
Schistosoma mansoni patched 1 0.0126 0.0439 0.3651
Loa Loa (eye worm) hypothetical protein 0.0071 0.0208 0.1733
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0114 0.1003
Echinococcus multilocularis tar DNA binding protein 0.0064 0.0181 0.0181
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0098 0.0587
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0294 0.1138 1
Trypanosoma cruzi metacaspase, putative 0.0027 0.0025 1
Loa Loa (eye worm) hypothetical protein 0.0126 0.0439 0.3651
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0025 0.0559
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0021 0.0002 0.0008
Echinococcus granulosus caspase 8 0.0027 0.0025 0.0148
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0027 0.0025 0.0559
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0071 0.0208 0.0709
Leishmania major 4-coumarate:coa ligase-like protein 0.0071 0.0208 1
Echinococcus granulosus caspase 0.01 0.0329 0.1978
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0027 0.0025 0.0559
Loa Loa (eye worm) hypothetical protein 0.0154 0.0557 0.4634
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0053 0.0134 0.5
Plasmodium vivax acyl-CoA synthetase, putative 0.0053 0.0134 1
Mycobacterium ulcerans hypothetical protein 0.0071 0.0208 0.0709
Echinococcus granulosus expressed conserved protein 0.0135 0.0478 0.2873
Echinococcus granulosus snurportin 1 0.0309 0.1202 0.7227
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0107 0.0361 0.0361
Echinococcus granulosus tar DNA binding protein 0.0064 0.0181 0.1088
Plasmodium vivax importin-beta 2, putative 0.0029 0.0034 0.2553
Schistosoma mansoni caspase-3 (C14 family) 0.01 0.0329 0.2737
Echinococcus multilocularis protein patched 0.0126 0.0439 0.0439
Echinococcus granulosus Protein patched homolog 1 0.0126 0.0439 0.2639
Loa Loa (eye worm) hypothetical protein 0.0071 0.0208 0.1733
Loa Loa (eye worm) hypothetical protein 0.0027 0.0025 0.0204
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.0098 0.0858
Trypanosoma brucei metacaspase 5, putative 0.0027 0.0025 0.7189
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.0181 0.1591
Plasmodium vivax hypothetical protein, conserved 0.0027 0.0025 0.1835
Echinococcus multilocularis Niemann Pick C1 protein 0.042 0.1664 0.1664
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.0181 0.1506
Entamoeba histolytica hypothetical protein 0.0023 0.0011 0.0099
Entamoeba histolytica hypothetical protein 0.0107 0.0361 0.3171
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0098 0.0098
Schistosoma mansoni hypothetical protein 0.0122 0.042 0.3493
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0027 0.0025 0.0084
Plasmodium falciparum importin beta, putative 0.0029 0.0034 0.2553
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0114 0.0949
Trypanosoma brucei metacaspase MCA3 0.0027 0.0025 0.7189
Loa Loa (eye worm) RNA binding protein 0.0064 0.0181 0.1506
Entamoeba histolytica hypothetical protein 0.0107 0.0361 0.3171
Loa Loa (eye worm) hypothetical protein 0.0048 0.0114 0.0949
Loa Loa (eye worm) hypothetical protein 0.0053 0.0134 0.1113
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.01 0.0329 0.1978
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0025 0.0559
Mycobacterium ulcerans acyl-CoA synthetase 0.0071 0.0208 0.0709
Loa Loa (eye worm) hypothetical protein 0.0053 0.0134 0.1113
Echinococcus multilocularis protein dispatched 1 0.0144 0.0513 0.0513
Trypanosoma cruzi importin beta-1 subunit, putative 0.0023 0.0011 0.461
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0181 0.1506
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0071 0.0208 0.0709
Echinococcus multilocularis caspase 8 0.0027 0.0025 0.0025
Mycobacterium ulcerans acyl-CoA synthetase 0.0071 0.0208 0.0709
Trichomonas vaginalis conserved hypothetical protein 0.0126 0.0439 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0051 0.0421
Loa Loa (eye worm) hypothetical protein 0.0053 0.0134 0.1113
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0181 0.1506
Entamoeba histolytica hypothetical protein 0.0107 0.0361 0.3171
Schistosoma mansoni hypothetical protein 0.0107 0.0361 0.3002
Schistosoma mansoni hypothetical protein 0.0033 0.0051 0.0421
Toxoplasma gondii HEAT repeat-containing protein 0.0029 0.0034 0.0116
Echinococcus granulosus Niemann Pick C1 protein 0.0294 0.1138 0.6841
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0021 0.0002 0.002
Leishmania major metacaspase, putative 0.0027 0.0025 0.1178
Schistosoma mansoni caspase-7 (C14 family) 0.01 0.0329 0.2737
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0114 0.1003
Trypanosoma brucei metacaspase 0.0027 0.0025 0.7189
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0027 0.0025 0.0559
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0126 0.0439 0.3651
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0071 0.0208 0.0709
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0051 0.0445
Echinococcus multilocularis sentrin specific protease 7 0.0148 0.0532 0.0532
Schistosoma mansoni hypothetical protein 0.0122 0.042 0.3493
Trichomonas vaginalis importin beta-1, putative 0.0023 0.0011 0.0258
Onchocerca volvulus 0.0071 0.0208 1
Schistosoma mansoni hypothetical protein 0.0309 0.1202 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0011 0.0258
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0021 0.0002 0.0927
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0025 0.0559
Echinococcus granulosus GTP binding nuclear protein Ran 0.0021 0.0002 0.0014
Trypanosoma cruzi metacaspase, putative 0.0027 0.0025 1
Mycobacterium tuberculosis Pantoate--beta-alanine ligase PanC (pantothenate synthetase) (pantoate activating enzyme) 0.0725 0.2937 1
Trypanosoma brucei Metacaspase-4 0.0027 0.0025 0.7189
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0071 0.0208 0.0709
Brugia malayi AMP-binding enzyme family protein 0.0071 0.0208 0.183
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0071 0.0208 0.0709
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0027 0.0025 0.0084
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0021 0.0002 0.017
Schistosoma mansoni transcription factor LCR-F1 0.0107 0.0361 0.3002
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.01 0.0329 0.0329
Brugia malayi Cell death protein 3 precursor 0.0027 0.0025 0.0216
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0071 0.0208 0.0709
Echinococcus granulosus caspase 3 0.0073 0.0218 0.131
Plasmodium vivax metacaspase 1, putative 0.0027 0.0025 0.1835
Loa Loa (eye worm) hypothetical protein 0.0053 0.0134 0.1113
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.0034 1
Plasmodium falciparum metacaspase 1 0.0027 0.0025 0.1835
Trichomonas vaginalis ran, putative 0.0021 0.0002 0.0052
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0298 0.1157 0.9623
Schistosoma mansoni hypothetical protein 0.0122 0.042 0.3493

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6.37 uM Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli BL21 (DE3) by spectrophotometry ChEMBL. 24953948
MIC (functional) = 80.91 uM Antimycobacterial activity against Mycobacterium tuberculosis H37Rv ATCC 27294 assessed as growth inhibition after 28 days by agar dilution method ChEMBL. 24953948

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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