Detailed information for compound 350669

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 303.724 | Formula: C14H12ClN4O2-
  • H donors: 3 H acceptors: 4 LogP: 2.42 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1ccc(cc1)n1nnc(c1)c1cc(O)cc(c1)O.[Cl-]
  • InChi: 1S/C14H12N4O2.ClH/c15-10-1-3-11(4-2-10)18-8-14(16-17-18)9-5-12(19)7-13(20)6-9;/h1-8,19-20H,15H2;1H/p-1
  • InChiKey: WJUQUHXZTDBQCE-UHFFFAOYSA-M  


Substructure search Similarity search

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
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.1103 1 1
Echinococcus granulosus peptidase Clp S14 family 0.0107 0.0681 0.0791
Trichomonas vaginalis synaptic glycoprotein sc2, putative 0.0359 0.3037 0.2975
Echinococcus granulosus 3 oxo 5 alpha steroid 4 dehydrogenase C terminal 0.0359 0.3037 0.4501
Mycobacterium tuberculosis Probable dehydrogenase 0.0123 0.0824 0.2328
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0359 0.3037 0.2911
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0056 0.0204 0.0088
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0164 0.121 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0124 0.0832 0.0832
Echinococcus multilocularis synaptic glycoprotein sc2 0.0359 0.3037 0.4501
Echinococcus multilocularis peptidase Clp (S14 family) 0.0107 0.0681 0.0791
Trichomonas vaginalis chromobox protein, putative 0.0079 0.0414 0.0327
Schistosoma mansoni peptidase Clp (S14 family) 0.0164 0.121 0.1302
Trichomonas vaginalis conserved hypothetical protein 0.0359 0.3037 0.2975
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative 0.1103 1 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0107 0.0681 0.1813
Plasmodium falciparum 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0359 0.3037 1
Trichomonas vaginalis conserved hypothetical protein 0.0359 0.3037 0.2975
Toxoplasma gondii hypothetical protein 0.0107 0.0678 0.0508
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0664 0.5889 0.5814
Loa Loa (eye worm) glutathione reductase 0.0054 0.0179 0.0179
Entamoeba histolytica trans-2,3-enoyl-CoA reductase, putative 0.0359 0.3037 0.2434
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0048 0.0121 0.0398
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0314 0.2616 0.2482
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.1103 1 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0664 0.5889 0.5814
Echinococcus granulosus chromobox protein 1 0.0079 0.0414 0.0369
Loa Loa (eye worm) MH2 domain-containing protein 0.0124 0.0832 0.0832
Loa Loa (eye worm) hypothetical protein 0.0164 0.121 0.121
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.1103 1 1
Entamoeba histolytica steroid 5-alpha reductase, putative 0.1103 1 1
Leishmania major 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein 0.1103 1 1
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0164 0.121 0.1623
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0164 0.121 1
Brugia malayi MH2 domain containing protein 0.0124 0.0832 0.075
Mycobacterium ulcerans hypothetical protein 0.035 0.2948 0.1978
Loa Loa (eye worm) hypothetical protein 0.0359 0.3037 0.3037
Brugia malayi hypothetical protein 0.012 0.0797 0.0714
Brugia malayi Thioredoxin reductase 0.0054 0.0179 0.009
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0093 0.0549 0.0377
Brugia malayi Probable ClpP-like protease 0.0164 0.121 0.113
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0314 0.2616 0.2482
Leishmania major mitochondrial DNA polymerase beta 0.0664 0.5889 0.5814
Echinococcus multilocularis chromobox protein 1 0.0079 0.0414 0.0369
Echinococcus granulosus chromobox protein 1 0.0079 0.0414 0.0369
Plasmodium vivax 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0359 0.3037 1
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.1103 1 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.012 0.0797 0.0973
Toxoplasma gondii hypothetical protein 0.0056 0.0204 0.0026
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0664 0.5889 0.5814
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0093 0.0549 0.0377
Entamoeba histolytica hypothetical protein 0.0359 0.3037 0.2434
Loa Loa (eye worm) hypothetical protein 0.1103 1 1
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0314 0.2616 0.2482
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0123 0.0824 0.6161
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0123 0.0824 0.2328
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0107 0.0681 0.1813
Plasmodium vivax polyprenol reductase, putative 0.0359 0.3037 1
Onchocerca volvulus 0.0359 0.3037 1
Giardia lamblia Synaptic glycoprotein SC2 0.0359 0.3037 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0114 0.0741 0.0572
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0136 0.0952 0.279
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0164 0.121 0.5
Entamoeba histolytica 3-oxo-5-alpha-steroid 4-dehydrogenase domain-containing protein 0.0359 0.3037 0.2434
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0123 0.0824 0.2328
Schistosoma mansoni synaptic glycoprotein sc2 related 0.0359 0.3037 0.429
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0359 0.3037 0.2911
Schistosoma mansoni synaptic glycoprotein sc2 related 0.0359 0.3037 0.429
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0164 0.121 0.5
Trichomonas vaginalis synaptic glycoprotein sc2, putative 0.0359 0.3037 0.2975
Loa Loa (eye worm) thioredoxin reductase 0.0054 0.0179 0.0179
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.1103 1 1
Mycobacterium ulcerans hypothetical protein 0.1103 1 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.035 0.2948 1
Echinococcus granulosus synaptic glycoprotein sc2 0.0359 0.3037 0.4501
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0136 0.0952 0.279
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0056 0.0204 0.0088
Plasmodium falciparum polyprenol reductase, putative 0.0359 0.3037 1
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0359 0.3037 0.2911
Loa Loa (eye worm) hypothetical protein 0.0044 0.0089 0.0089
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0164 0.121 0.3605
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0164 0.121 0.1623
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0164 0.121 0.3605
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0164 0.121 0.1049
Brugia malayi Synaptic glycoprotein SC2 0.0359 0.3037 0.2975
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0093 0.0549 0.0377
Mycobacterium tuberculosis Probable oxidoreductase 0.0136 0.0952 0.279
Echinococcus multilocularis microtubule associated protein 2 0.0732 0.6529 1
Trichomonas vaginalis chromobox protein, putative 0.0048 0.0121 0.0032
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.1103 1 1
Schistosoma mansoni hypothetical protein 0.012 0.0797 0.0627
Trichomonas vaginalis synaptic glycoprotein sc2, putative 0.0359 0.3037 0.2975
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0164 0.121 0.1049
Loa Loa (eye worm) heterochromatin protein 1 0.0079 0.0414 0.0414
Schistosoma mansoni transcription factor LCR-F1 0.012 0.0797 0.0627
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0107 0.0681 0.4744
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0093 0.0549 0.0377
Echinococcus granulosus microtubule associated protein 2 0.0732 0.6529 1
Schistosoma mansoni microtubule-associated protein tau 0.0732 0.6529 1
Brugia malayi Heterochromatin protein 1 0.0079 0.0414 0.0327
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0359 0.3037 0.2975
Trichomonas vaginalis chromobox protein, putative 0.0079 0.0414 0.0327
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0136 0.0952 0.7435
Mycobacterium tuberculosis Probable reductase 0.0123 0.0824 0.2328
Trichomonas vaginalis chromobox protein, putative 0.0048 0.0121 0.0032
Loa Loa (eye worm) hypothetical protein 0.0359 0.3037 0.3037
Echinococcus multilocularis chromobox protein 1 0.0079 0.0414 0.0369
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0123 0.0824 0.2328
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0164 0.121 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0123 0.0824 0.2328
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0359 0.3037 0.2911
Echinococcus multilocularis 3 oxo 5 alpha steroid 4 dehydrogenase, C terminal 0.0359 0.3037 0.4501
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0044 0.0089 0.0294
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.012 0.0797 0.0973
Brugia malayi glutathione reductase 0.0054 0.0179 0.009

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 0 Cytotoxicity against breast cancer MDA-MB231 cell line by MTT assay ChEMBL. 16420033

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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