Detailed information for compound 1372603
Basic information
Technical information
- TDR Targets ID: 1372603
- Name: MLS000054466
- MW: 309.362 | Formula: C18H19N3O2
-
H donors: 0
H acceptors: 1
LogP: 2.39
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: CCOC(=O)N1CCN(CC1)C1=Nc2c3c1cccc3ccc2
- InChi: 1S/C18H19N3O2/c1-2-23-18(22)21-11-9-20(10-12-21)17-14-7-3-5-13-6-4-8-15(19-17)16(13)14/h3-8H,2,9-12H2,1H3
- InChiKey: XSZIDHPMMBQQAH-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- SMR000060807
- ZINC03207573
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | caspase 1, apoptosis-related cysteine peptidase | Starlite/ChEMBL | No references |
| Homo sapiens | geminin, DNA replication inhibitor | Starlite/ChEMBL | No references |
| Homo sapiens | muscleblind-like splicing regulator 1 | Starlite/ChEMBL | No references |
| Homo sapiens | ubiquitin specific peptidase 1 | Starlite/ChEMBL | No references |
| Homo sapiens | APEX nuclease (multifunctional DNA repair enzyme) 1 | Starlite/ChEMBL | No references |
| Homo sapiens | caspase 7, apoptosis-related cysteine peptidase | Starlite/ChEMBL | No references |
| Rattus norvegicus | Inositol monophosphatase 1 | Starlite/ChEMBL | No references |
| Giardia intestinalis | Putative fructose-1,6-bisphosphate aldolase | Starlite/ChEMBL | No references |
| Homo sapiens | microtubule-associated protein tau | Starlite/ChEMBL | No references |
| Homo sapiens | K(lysine) acetyltransferase 2A | Starlite/ChEMBL | No references |
| Homo sapiens | parathyroid hormone 1 receptor | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Plasmodium falciparum | kinesin-5 | 0.0054 | 0.0182 | 1 |
| Echinococcus multilocularis | caspase | 0.0141 | 0.1277 | 0.1225 |
| Brugia malayi | hypothetical protein | 0.005 | 0.0124 | 0.0618 |
| Schistosoma mansoni | microtubule-associated protein tau | 0.0833 | 1 | 1 |
| Trichomonas vaginalis | Clan CD, family C14, metacaspase-like cysteine peptidase | 0.0053 | 0.017 | 0.0286 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.006 | 0.0255 | 0.1368 |
| Trichomonas vaginalis | Clan CD, family C14, metacaspase-like cysteine peptidase | 0.0053 | 0.017 | 0.0286 |
| Schistosoma mansoni | caspase-7 (C14 family) | 0.0141 | 0.1277 | 0.1263 |
| Brugia malayi | Muscleblind-like protein | 0.018 | 0.177 | 1 |
| Leishmania major | metacaspase, putative | 0.0053 | 0.017 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.018 | 0.177 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0205 | 0.2076 | 0.2064 |
| Echinococcus granulosus | caspase 2 | 0.0103 | 0.0797 | 0.0743 |
| Schistosoma mansoni | inositol monophosphatase | 0.0045 | 0.0059 | 0.0044 |
| Trichomonas vaginalis | Clan CD, family C14, metacaspase-like cysteine peptidase | 0.0053 | 0.017 | 0.0286 |
| Trichomonas vaginalis | bromodomain-containing protein, putative | 0.0051 | 0.0145 | 0.0223 |
| Trypanosoma cruzi | metacaspase 5, putative | 0.0053 | 0.017 | 1 |
| Trichomonas vaginalis | fructose-bisphosphate aldolase, putative | 0.0353 | 0.3945 | 1 |
| Brugia malayi | Cell death protein 3 precursor | 0.0103 | 0.0797 | 0.4454 |
| Echinococcus granulosus | muscleblind protein | 0.018 | 0.177 | 0.1722 |
| Echinococcus multilocularis | geminin | 0.0205 | 0.2076 | 0.2029 |
| Schistosoma mansoni | caspase-7 (C14 family) | 0.0103 | 0.0797 | 0.0783 |
| Trichomonas vaginalis | fructose-bisphosphate aldolase, putative | 0.0353 | 0.3945 | 1 |
| Trypanosoma cruzi | metacaspase 5, putative | 0.0053 | 0.017 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0053 | 0.017 | 0.0881 |
| Schistosoma mansoni | kinesin eg-5 | 0.0054 | 0.0182 | 0.0167 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0053 | 0.017 | 0.0286 |
| Echinococcus granulosus | caspase | 0.0141 | 0.1277 | 0.1225 |
| Brugia malayi | Kinesin motor domain containing protein | 0.0054 | 0.0182 | 0.0948 |
| Wolbachia endosymbiont of Brugia malayi | fructose-1,6-bisphosphatase | 0.0045 | 0.0059 | 0.5 |
| Treponema pallidum | fructose-bisphosphate aldolase | 0.0353 | 0.3945 | 0.5 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0053 | 0.017 | 0.0286 |
| Trypanosoma cruzi | metacaspase, putative | 0.0053 | 0.017 | 1 |
| Trichomonas vaginalis | cat eye syndrome critical region protein 2, cscr2, putative | 0.0051 | 0.0145 | 0.0223 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0053 | 0.017 | 0.0286 |
| Entamoeba histolytica | fructose-1,6-bisphosphate aldolase, putative | 0.0353 | 0.3945 | 1 |
| Trichomonas vaginalis | Clan CD, family C14, metacaspase-like cysteine peptidase | 0.0053 | 0.017 | 0.0286 |
| Plasmodium vivax | kinesin-5 | 0.0054 | 0.0182 | 1 |
| Mycobacterium ulcerans | fructose-bisphosphate aldolase | 0.0172 | 0.167 | 1 |
| Trypanosoma cruzi | metacaspase, putative | 0.0053 | 0.017 | 1 |
| Mycobacterium leprae | Probable fructose bisphosphate aldolase Fba | 0.0172 | 0.167 | 1 |
| Trypanosoma brucei | metacaspase MCA3 | 0.0053 | 0.017 | 1 |
| Entamoeba histolytica | acetyltransferase, GNAT family | 0.0047 | 0.0091 | 0.0084 |
| Loa Loa (eye worm) | hypothetical protein | 0.018 | 0.177 | 1 |
| Brugia malayi | mucosa associated lymphoid tissue lymphoma translocation protein 1 | 0.0053 | 0.017 | 0.0881 |
| Trichomonas vaginalis | fructose-bisphosphate aldolase, putative | 0.0353 | 0.3945 | 1 |
| Schistosoma mansoni | subfamily C14A unassigned peptidase (C14 family) | 0.0053 | 0.017 | 0.0155 |
| Onchocerca volvulus | Cell death protein 3 homolog | 0.0103 | 0.0797 | 1 |
| Trypanosoma brucei | Metacaspase-4 | 0.0053 | 0.017 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0053 | 0.017 | 0.0286 |
| Toxoplasma gondii | kinesin motor domain-containing protein | 0.0054 | 0.0182 | 1 |
| Trypanosoma brucei | metacaspase | 0.0053 | 0.017 | 1 |
| Schistosoma mansoni | inositol monophosphatase | 0.0045 | 0.0059 | 0.0044 |
| Echinococcus granulosus | apoptotic protease activating factor 1 | 0.005 | 0.0124 | 0.0065 |
| Brugia malayi | acetyltransferase, GNAT family protein | 0.0175 | 0.1703 | 0.9615 |
| Loa Loa (eye worm) | inositol-1 | 0.0045 | 0.0059 | 0.0248 |
| Toxoplasma gondii | ICE family protease (caspase) p20 domain-containing protein | 0.0053 | 0.017 | 0.9042 |
| Loa Loa (eye worm) | kinesin-like protein KLP2 | 0.0054 | 0.0182 | 0.0948 |
| Plasmodium falciparum | metacaspase 1 | 0.0053 | 0.017 | 0.8697 |
| Plasmodium vivax | hypothetical protein, conserved | 0.0053 | 0.017 | 0.6758 |
| Loa Loa (eye worm) | acetyltransferase | 0.0175 | 0.1703 | 0.9615 |
| Echinococcus multilocularis | muscleblind protein 1 | 0.018 | 0.177 | 0.1722 |
| Echinococcus granulosus | histone acetyltransferase KAT2B | 0.017 | 0.1641 | 0.1591 |
| Plasmodium vivax | metacaspase 1, putative | 0.0053 | 0.017 | 0.6758 |
| Echinococcus granulosus | kinesin family 1 | 0.0418 | 0.477 | 0.4739 |
| Loa Loa (eye worm) | hypothetical protein | 0.005 | 0.0124 | 0.0618 |
| Echinococcus multilocularis | caspase 2 | 0.0103 | 0.0797 | 0.0743 |
| Trypanosoma brucei | metacaspase MCA2 | 0.0053 | 0.017 | 1 |
| Toxoplasma gondii | ICE family protease (caspase) p20 domain-containing protein | 0.0053 | 0.017 | 0.9042 |
| Schistosoma mansoni | caspase-3 (C14 family) | 0.0141 | 0.1277 | 0.1263 |
| Schistosoma mansoni | hypothetical protein | 0.0364 | 0.4085 | 0.4076 |
| Loa Loa (eye worm) | hypothetical protein | 0.0103 | 0.0797 | 0.4454 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0053 | 0.017 | 0.0286 |
| Echinococcus granulosus | caspase 3 apoptosis cysteine peptidase | 0.0141 | 0.1277 | 0.1225 |
| Trichomonas vaginalis | Clan CD, family C14, metacaspase-like cysteine peptidase | 0.0053 | 0.017 | 0.0286 |
| Echinococcus granulosus | histone acetyltransferase KAT2B | 0.0051 | 0.0145 | 0.0087 |
| Trichomonas vaginalis | fructose-bisphosphate aldolase, putative | 0.0353 | 0.3945 | 1 |
| Trichomonas vaginalis | fructose-bisphosphate aldolase, putative | 0.0353 | 0.3945 | 1 |
| Toxoplasma gondii | histone lysine acetyltransferase GCN5-A | 0.0051 | 0.0145 | 0.7044 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 0.0255 | 0.1368 |
| Brugia malayi | Inositol-1 | 0.0045 | 0.0059 | 0.0248 |
| Schistosoma mansoni | hypothetical protein | 0.005 | 0.0124 | 0.0109 |
| Entamoeba histolytica | fructose-1,6-bisphosphate aldolase, putative | 0.0353 | 0.3945 | 1 |
| Echinococcus multilocularis | gcn5proteinral control of amino acid synthesis | 0.0175 | 0.1703 | 0.1654 |
| Echinococcus multilocularis | microtubule associated protein 2 | 0.0833 | 1 | 1 |
| Trichomonas vaginalis | fructose-bisphosphate aldolase, putative | 0.0353 | 0.3945 | 1 |
| Giardia lamblia | Kinesin-5 | 0.0054 | 0.0182 | 0.0234 |
| Trichomonas vaginalis | Clan CD, family C14, metacaspase-like cysteine peptidase | 0.0053 | 0.017 | 0.0286 |
| Echinococcus multilocularis | kinesin family 1 | 0.0418 | 0.477 | 0.4739 |
| Trypanosoma brucei | metacaspase 5, putative | 0.0053 | 0.017 | 1 |
| Trichomonas vaginalis | Clan CD, family C14, metacaspase-like cysteine peptidase | 0.0053 | 0.017 | 0.0286 |
| Mycobacterium tuberculosis | Probable fructose-bisphosphate aldolase Fba | 0.0172 | 0.167 | 1 |
| Echinococcus multilocularis | apoptotic protease activating factor 1 | 0.005 | 0.0124 | 0.0065 |
| Echinococcus multilocularis | caspase 3 | 0.0088 | 0.0604 | 0.0548 |
| Entamoeba histolytica | kinesin, putative | 0.0054 | 0.0182 | 0.0316 |
| Plasmodium falciparum | metacaspase-like protein | 0.0053 | 0.017 | 0.8697 |
| Echinococcus granulosus | caspase 8 | 0.0053 | 0.017 | 0.0112 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.006 | 0.0255 | 0.1368 |
| Giardia lamblia | Fructose-bisphosphate aldolase | 0.0353 | 0.3945 | 1 |
| Trichomonas vaginalis | fructose-bisphosphate aldolase, putative | 0.0353 | 0.3945 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0053 | 0.017 | 0.0286 |
| Echinococcus multilocularis | muscleblind protein | 0.018 | 0.177 | 0.1722 |
| Trichomonas vaginalis | Clan CD, family C14, metacaspase-like cysteine peptidase | 0.0053 | 0.017 | 0.0286 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.006 | 0.0255 | 0.1368 |
| Schistosoma mansoni | gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 | 0.0175 | 0.1703 | 0.169 |
| Trichomonas vaginalis | fructose-bisphosphate aldolase, putative | 0.0353 | 0.3945 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0205 | 0.2076 | 0.2064 |
| Toxoplasma gondii | histone lysine acetyltransferase GCN5-B | 0.0051 | 0.0145 | 0.7044 |
| Trypanosoma cruzi | metacaspase, putative | 0.0053 | 0.017 | 1 |
| Trichomonas vaginalis | Clan CD, family C14, metacaspase-like cysteine peptidase | 0.0053 | 0.017 | 0.0286 |
| Echinococcus granulosus | geminin | 0.0205 | 0.2076 | 0.2029 |
| Toxoplasma gondii | ICE family protease (caspase) p20 domain-containing protein | 0.0053 | 0.017 | 0.9042 |
| Echinococcus multilocularis | caspase 8 | 0.0053 | 0.017 | 0.0112 |
| Echinococcus multilocularis | caspase 3, apoptosis cysteine peptidase | 0.0141 | 0.1277 | 0.1225 |
| Echinococcus granulosus | caspase 3 | 0.0088 | 0.0604 | 0.0548 |
| Trypanosoma cruzi | metacaspase, putative | 0.0053 | 0.017 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| EC50 (binding) | = 60.239 um | PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)] | ChEMBL. | No reference |
| EC50 (binding) | > 300 um | PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)] | ChEMBL. | No reference |
| Potency (functional) | 0.0032 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 0.4467 uM | PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 0.7943 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] | ChEMBL. | No reference |
| Potency (functional) | 2.9093 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) | = 3.9716 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) | = 5.6234 um | PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ] | ChEMBL. | No reference |
| Potency (functional) | 5.8584 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 (binding) | = 10 um | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] | ChEMBL. | No reference |
| Potency (functional) | = 15.8489 um | PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 15.8489 um | PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 15.8489 uM | PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 18.526 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 (binding) | 19.9526 uM | PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 21.3313 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) | = 35.4813 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) | = 35.4813 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (binding) | = 35.4813 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) | = 39.8107 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 39.8107 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) | = 79.4328 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 84.9214 uM | PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (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.
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
- ChEMBL: CHEMBL1497920
Bibliographic References
No literature references available for this target.
If you have references for this compound, please enter them in a user comment (below) or Contact us.