Detailed information for compound 1355911

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 299.712 | Formula: C15H10ClN3O2
  • H donors: 1 H acceptors: 3 LogP: 2.64 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1n(cnc2c1nc1c2c(Cl)ccc1)Cc1ccco1
  • InChi: 1S/C15H10ClN3O2/c16-10-4-1-5-11-12(10)13-14(18-11)15(20)19(8-17-13)7-9-3-2-6-21-9/h1-6,8,20H,7H2
  • InChiKey: LECSDZRORGGIQK-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 lysine (K)-specific demethylase 4A Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0118 0.0118
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.1279 0.3839 0.5
Leishmania major dihydroorotate dehydrogenase 0.3274 1 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0043 0.0023 0.006
Onchocerca volvulus Alhambra homolog 0.0035 0 0.5
Echinococcus granulosus jumonji domain containing protein 0.0049 0.0043 0.0111
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.1279 0.3839 0.5
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.3274 1 1
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.3274 1 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.0118 0.0307
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.1279 0.3839 1
Plasmodium falciparum dihydroorotate dehydrogenase 0.3274 1 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0078 0.6709
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.1279 0.3839 0.5
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.1279 0.3839 0.5
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.1279 0.3839 1
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.0043 0.0111
Schistosoma mansoni jumonji domain containing protein 0.0092 0.0174 0.0174
Brugia malayi jmjC domain containing protein 0.0043 0.0023 0.0023
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.3274 1 1
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.0118 0.0118
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.1279 0.3839 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.0118 0.0307
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.3274 1 0.5
Echinococcus granulosus lysine specific demethylase 5A 0.0043 0.0023 0.006
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.0247 0.0644
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.1279 0.3839 0.5
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.0247 0.0644
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.3274 1 0.5
Giardia lamblia PHD finger protein 15 0.0035 0 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.0116 1
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.1279 0.3839 0.5
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.3274 1 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.2915 0.7593
Brugia malayi jmjC domain containing protein 0.0115 0.0247 0.0247
Loa Loa (eye worm) jmjC domain-containing protein 0.0043 0.0023 0.1976
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.3274 1 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.1279 0.3839 0.5
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0023 0.0023
Brugia malayi Zinc finger, C2H2 type family protein 0.1279 0.3839 0.3839
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.1279 0.3839 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0118 0.0118
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.3274 1 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0023 0.0023
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.3274 1 1
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.3274 1 1
Schistosoma mansoni dihydroorotate dehydrogenase 0.3274 1 1
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.3274 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.2589 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 1.7783 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 5.2213 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 12.99 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 20.5878 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] ChEMBL. No reference
Potency (functional) 20.5962 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 33.8078 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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

No literature references available for this target.

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