Detailed information for compound 1410801

Basic information

Technical information
  • TDR Targets ID: 1410801
  • Name: MLS001005196
  • MW: 266.338 | Formula: C17H18N2O
  • H donors: 0 H acceptors: 0 LogP: 2.84 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1OC(C)CN(C1)C1=Nc2c3c1cccc3ccc2
  • InChi: 1S/C17H18N2O/c1-11-9-19(10-12(2)20-11)17-14-7-3-5-13-6-4-8-15(18-17)16(13)14/h3-8,11-12H,9-10H2,1-2H3
  • InChiKey: MPJGCTCFSMTLIU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • SMR000378045
  • T0501-4723

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Caenorhabditis elegans Protein GLD-1 Starlite/ChEMBL No references
Giardia intestinalis Putative fructose-1,6-bisphosphate aldolase Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1) Protein Rev Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens ubiquitin specific peptidase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei calpain-like cysteine peptidase, putative Get druggable targets OG5_130635 All targets in OG5_130635
Trypanosoma brucei calpain-like cysteine peptidase, putative Get druggable targets OG5_130635 All targets in OG5_130635
Giardia lamblia Fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trypanosoma brucei variant surface glycoprotein (VSG), putative Get druggable targets OG5_130635 All targets in OG5_130635
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative Get druggable targets OG5_130635 All targets in OG5_130635
Trypanosoma brucei calpain-like cysteine peptidase, putative Get druggable targets OG5_130635 All targets in OG5_130635
Leishmania braziliensis calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative Get druggable targets OG5_130635 All targets in OG5_130635
Leishmania infantum cysteine peptidase, Clan CA, family C2, putative Get druggable targets OG5_130635 All targets in OG5_130635
Trypanosoma cruzi calpain-like cysteine peptidase, putative Get druggable targets OG5_130635 All targets in OG5_130635
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative Get druggable targets OG5_130635 All targets in OG5_130635
Trypanosoma cruzi calpain cysteine peptidase, putative Get druggable targets OG5_130635 All targets in OG5_130635
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative Get druggable targets OG5_130635 All targets in OG5_130635
Trypanosoma cruzi calpain-like cysteine peptidase, putative Get druggable targets OG5_130635 All targets in OG5_130635
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trypanosoma brucei calpain-like cysteine peptidase, putative Get druggable targets OG5_130635 All targets in OG5_130635
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Leishmania infantum calpain-like cysteine peptidase Get druggable targets OG5_130635 All targets in OG5_130635
Leishmania mexicana calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative Get druggable targets OG5_130635 All targets in OG5_130635
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative Get druggable targets OG5_130635 All targets in OG5_130635
Trypanosoma brucei gambiense Get druggable targets OG5_130635 All targets in OG5_130635
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Leishmania braziliensis calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative Get druggable targets OG5_130635 All targets in OG5_130635
Trypanosoma congolense cysteine peptidase, Clan CA, family C2, putative Get druggable targets OG5_130635 All targets in OG5_130635
Trypanosoma brucei calpain-like cysteine peptidase, putative Get druggable targets OG5_130635 All targets in OG5_130635
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trypanosoma brucei calpain-like protein, putative Get druggable targets OG5_130635 All targets in OG5_130635
Loa Loa (eye worm) tumor suppressor Get druggable targets OG5_170288 All targets in OG5_170288
Trypanosoma brucei calpain, putative Get druggable targets OG5_130635 All targets in OG5_130635
Treponema pallidum fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative Get druggable targets OG5_130635 All targets in OG5_130635
Leishmania mexicana calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative Get druggable targets OG5_130635 All targets in OG5_130635
Leishmania infantum calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative Get druggable targets OG5_130635 All targets in OG5_130635
Leishmania donovani calpain-like cysteine peptidase, putative Get druggable targets OG5_130635 All targets in OG5_130635
Trypanosoma cruzi calpain-like cysteine peptidase, putative Get druggable targets OG5_130635 All targets in OG5_130635
Leishmania braziliensis calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative Get druggable targets OG5_130635 All targets in OG5_130635
Leishmania braziliensis calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative Get druggable targets OG5_130635 All targets in OG5_130635
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Brugia malayi tumor suppressor. Get druggable targets OG5_170288 All targets in OG5_170288
Trypanosoma brucei gambiense calpain-like protein, putative Get druggable targets OG5_130635 All targets in OG5_130635
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Trypanosoma brucei hypothetical protein Get druggable targets OG5_130635 All targets in OG5_130635
Leishmania infantum calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative Get druggable targets OG5_130635 All targets in OG5_130635
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Leishmania mexicana calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative Get druggable targets OG5_130635 All targets in OG5_130635
Trypanosoma congolense calpain, putative Get druggable targets OG5_130635 All targets in OG5_130635
Trypanosoma brucei gambiense calpain-like cysteine peptidase, putative,antigen, putative,cysteine peptidase, Clan CA, family C2, putative Get druggable targets OG5_130635 All targets in OG5_130635
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.5 %
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.8 %
Mycobacterium ulcerans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 26.9 %
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Leishmania donovani hypothetical protein, conserved Protein Rev   116 aa 95 aa 26.3 %
Leishmania infantum hypothetical protein, conserved Protein Rev   116 aa 95 aa 26.3 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0205 0.3094 0.2787
Loa Loa (eye worm) hypothetical protein 0.0239 0.405 0.4935
Loa Loa (eye worm) matrixin family protein 0.017 0.2135 0.2601
Schistosoma mansoni hypothetical protein 0.0205 0.3094 0.2787
Onchocerca volvulus Matrilysin homolog 0.017 0.2135 1
Onchocerca volvulus Matrix metalloproteinase homolog 0.017 0.2135 1
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0135 0.1161 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.7222 0.5
Echinococcus granulosus a disintegrin and metalloproteinase with 0.0214 0.335 0.1227
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.7222 0.5
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0135 0.1161 0.5
Echinococcus multilocularis a disintegrin and metalloproteinase with 0.0214 0.335 0.1227
Trypanosoma brucei hypothetical protein 0.0135 0.1161 0.5
Trypanosoma cruzi calpain cysteine peptidase, putative 0.0135 0.1161 0.5
Loa Loa (eye worm) hypothetical protein 0.018 0.242 0.2949
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.7222 0.5
Treponema pallidum fructose-bisphosphate aldolase 0.0353 0.7222 0.5
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0279 0.5161 0.3616
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0279 0.5161 0.3616
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0135 0.1161 0.5
Trypanosoma brucei variant surface glycoprotein (VSG), putative 0.0135 0.1161 0.5
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin 0.0239 0.405 0.2151
Brugia malayi Hemopexin family protein 0.0109 0.0427 0.052
Loa Loa (eye worm) matrixin family protein 0.0185 0.2561 0.3121
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0135 0.1161 0.5
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0135 0.1161 0.5
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0135 0.1161 0.5
Loa Loa (eye worm) hypothetical protein 0.018 0.242 0.2949
Brugia malayi tumor suppressor. 0.0388 0.8207 1
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0135 0.1161 0.5
Echinococcus granulosus Blood coagulation inhibitor Disintegrin 0.0239 0.405 0.2151
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 0.7222 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.7222 0.5
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0135 0.1161 0.5
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0135 0.1161 0.5
Brugia malayi metalloprotease disintegrin 16 with thrombospondin type I motif 0.0214 0.335 0.4082
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0172 0.2198 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.7222 0.5
Echinococcus multilocularis geminin 0.0205 0.3094 0.089
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative 0.0135 0.1161 0.5
Trypanosoma brucei calpain, putative 0.0135 0.1161 0.5
Echinococcus granulosus geminin 0.0205 0.3094 0.089
Brugia malayi Muscleblind-like protein 0.018 0.242 0.2949
Loa Loa (eye worm) tumor suppressor 0.0388 0.8207 1
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0172 0.2198 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.7222 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.7222 0.5
Schistosoma mansoni ADAM17 peptidase (M12 family) 0.0453 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.7222 0.5
Schistosoma mansoni ADAMTS5 peptidase (M12 family) 0.0214 0.335 0.3054
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0135 0.1161 0.5
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0135 0.1161 0.5
Giardia lamblia Fructose-bisphosphate aldolase 0.0353 0.7222 0.5
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0135 0.1161 0.5
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 0.7222 0.5
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0172 0.2198 1
Brugia malayi Matrixin family protein 0.0185 0.2561 0.3121
Echinococcus multilocularis adam 17 protease 0.0453 1 1
Trypanosoma brucei calpain-like protein, putative 0.0135 0.1161 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 9.396 uM PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of GLD-1 protein - TGE RNA interaction. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2280, AID2290, AID2459] ChEMBL. No reference
IC50 (binding) = 18.23 um PUBCHEM_BIOASSAY: Counterscreen for inhibitors of gld-1: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the HIV Rev protein-RRE RNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2290 (Summary (gld-1 inhibitors)), 2280 (Primary screen (gld-1 inhibitors in singlicate))] ChEMBL. No reference
Potency (functional) 0.7943 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.4668 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.6535 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 7.0627 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] ChEMBL. No reference
Potency (functional) 12.5893 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (binding) 15.8489 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.3601 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) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Fluorescein Labeled MLL-derived Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262] ChEMBL. No reference
Potency (functional) 37.933 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] 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
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 112.2018 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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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