Detailed information for compound 1277349

Basic information

Technical information
  • TDR Targets ID: 1277349
  • Name: tert-butyl N-(acridin-9-ylamino)carbamate
  • MW: 309.362 | Formula: C18H19N3O2
  • H donors: 2 H acceptors: 2 LogP: 4.41 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(OC(C)(C)C)NNc1c2ccccc2nc2c1cccc2
  • InChi: 1S/C18H19N3O2/c1-18(2,3)23-17(22)21-20-16-12-8-4-6-10-14(12)19-15-11-7-5-9-13(15)16/h4-11H,1-3H3,(H,19,20)(H,21,22)
  • InChiKey: WRJPMVVJSQUTDJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(9-acridinylamino)carbamic acid tert-butyl ester
  • N-(acridin-9-ylamino)carbamic acid tert-butyl ester
  • ZINC04663123
  • MLS001209916
  • SMR000517408
  • BAS 02139235
  • N'-Acridin-9-yl-hydrazinecarboxylic acid tert-butyl ester
  • STK081948

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glutaminase Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens RAB9A, member RAS oncogene family Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens Niemann-Pick disease, type C1 Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens glucosidase, alpha Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Trichomonas vaginalis glutaminase, putative Get druggable targets OG5_129245 All targets in OG5_129245
Brugia malayi Niemann-Pick C1 protein precursor Get druggable targets OG5_128206 All targets in OG5_128206
Entamoeba histolytica Niemann-Pick C1 protein, putative Get druggable targets OG5_128206 All targets in OG5_128206
Brugia malayi glutaminase DH11.1 Get druggable targets OG5_129245 All targets in OG5_129245
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum Lysosomal alpha-glucosidase precursor, putative Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Loa Loa (eye worm) glycosyl hydrolase family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
Mycobacterium ulcerans glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Loa Loa (eye worm) glutaminase 2 Get druggable targets OG5_129245 All targets in OG5_129245
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
Brugia malayi Glycosyl hydrolases family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma mansoni niemann-pick C1 (NPC1) Get druggable targets OG5_128206 All targets in OG5_128206
Onchocerca volvulus Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus multilocularis expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum ko:K01187 alpha-glucosidase [EC3.2.1.20], putative Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans potential membrane protein similar to S. cerevisiae NCR1 (YPL006W) and human NPC1 late endosomal protein involved in sterol home Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum ko:K07003 Niemann Pick type C1, putative Get druggable targets OG5_128206 All targets in OG5_128206
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Plasmodium falciparum ras-related protein Rab-5B RAB9A, member RAS oncogene family 201 aa 165 aa 30.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Hypothetical protein 0.012 0.0674 0.1148
Brugia malayi glutaminase DH11.1 0.033 0.2952 0.5593
Mycobacterium ulcerans glutaminase 0.033 0.2952 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0253 0.2113 0.6597
Echinococcus granulosus muscleblind protein 0.018 0.1326 0.5161
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0119 0.0659 0.5
Echinococcus multilocularis muscleblind protein 0.018 0.1326 0.1326
Echinococcus multilocularis dihydrofolate reductase 0.0103 0.0487 0.0487
Echinococcus multilocularis geminin 0.0205 0.159 0.159
Echinococcus granulosus lysosomal alpha glucosidase 0.0197 0.1504 0.6253
Loa Loa (eye worm) thymidylate synthase 0.0253 0.2113 0.4263
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.1504 0.1504
Schistosoma mansoni glutaminase 0.033 0.2952 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0356 0.3233 0.5
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0356 0.3233 0.5
Echinococcus granulosus geminin 0.0205 0.159 0.6779
Trichomonas vaginalis glutaminase, putative 0.033 0.2952 1
Schistosoma mansoni alpha-glucosidase 0.0169 0.1206 0.2918
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0253 0.2113 1
Echinococcus granulosus thymidylate synthase 0.0253 0.2113 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.1504 0.1504
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0356 0.3233 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0356 0.3233 0.5
Echinococcus granulosus Niemann Pick C1 protein 0.017 0.1213 0.4461
Loa Loa (eye worm) hypothetical protein 0.0119 0.0659 0.1263
Echinococcus multilocularis expressed conserved protein 0.0112 0.058 0.058
Brugia malayi hypothetical protein 0.0509 0.4894 1
Brugia malayi hypothetical protein 0.012 0.0674 0.0423
Schistosoma mansoni alpha-glucosidase 0.0169 0.1206 0.2918
Echinococcus granulosus expressed conserved protein 0.0112 0.058 0.0573
Schistosoma mansoni hypothetical protein 0.0205 0.159 0.4472
Brugia malayi Glycosyl hydrolases family 31 protein 0.0197 0.1504 0.2307
Loa Loa (eye worm) hypothetical protein 0.0509 0.4894 1
Brugia malayi thymidylate synthase 0.0253 0.2113 0.3689
Loa Loa (eye worm) hypothetical protein 0.018 0.1326 0.264
Brugia malayi Niemann-Pick C1 protein precursor 0.0119 0.0659 0.0389
Mycobacterium ulcerans thymidylate synthase 0.0253 0.2113 0.6597
Brugia malayi Muscleblind-like protein 0.018 0.1326 0.1904
Echinococcus multilocularis Niemann Pick C1 protein 0.0119 0.0659 0.0659
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0197 0.1504 0.3007
Echinococcus multilocularis muscleblind protein 1 0.018 0.1326 0.1326
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0356 0.3233 0.5
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0121 0.0679 0.0776
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0356 0.3233 0.5
Loa Loa (eye worm) glutaminase 0.033 0.2952 0.5994
Schistosoma mansoni hypothetical protein 0.0205 0.159 0.4472
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0253 0.2113 1
Loa Loa (eye worm) glutaminase 2 0.033 0.2952 0.5994
Chlamydia trachomatis dihydrofolate reductase 0.0103 0.0487 0.5
Brugia malayi sulfakinin receptor protein 0.0509 0.4894 1
Onchocerca volvulus 0.0253 0.2113 1
Echinococcus granulosus Niemann Pick C1 protein 0.0119 0.0659 0.1054
Loa Loa (eye worm) dihydrofolate reductase 0.0103 0.0487 0.0909
Echinococcus multilocularis thymidylate synthase 0.0253 0.2113 0.2113
Echinococcus multilocularis Niemann Pick C1 protein 0.017 0.1213 0.1213
Loa Loa (eye worm) hypothetical protein 0.018 0.1326 0.264

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.122 um PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 2.5119 um PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ] ChEMBL. No reference
Potency (functional) 3.2944 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) = 3.5481 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.6109 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) = 12.5893 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 14.575 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 (binding) 17.7828 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (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 Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.1093 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 26.8545 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 and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] ChEMBL. No reference
Potency (functional) 39.8107 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) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (binding) = 50.1187 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) 50.1187 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 100 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
Plasmodium falciparum ChEMBL23
Homo sapiens 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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