Detailed information for compound 1316175
Basic information
Technical information
- TDR Targets ID: 1316175
- Name: MLS000084529
- MW: 375.424 | Formula: C21H21N5O2
-
H donors: 1
H acceptors: 4
LogP: 2.78
Rotable bonds: 3
Rule of 5 violations (Lipinski): 1 - SMILES: Cc1nc2oc3c(c2c2c1COC(C2)(C)C)ncnc3NCc1ccccn1
- InChi: 1S/C21H21N5O2/c1-12-15-10-27-21(2,3)8-14(15)16-17-18(28-20(16)26-12)19(25-11-24-17)23-9-13-6-4-5-7-22-13/h4-7,11H,8-10H2,1-3H3,(H,23,24,25)
- InChiKey: QMVLPVPRXHAUAW-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- SMR000048001
- ZINC02237303
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Trypanosoma cruzi | cysteine peptidase, putative | Starlite/ChEMBL | No references |
| Homo sapiens | hydroxyprostaglandin dehydrogenase 15-(NAD) | Starlite/ChEMBL | No references |
| Homo sapiens | ATPase family, AAA domain containing 5 | Starlite/ChEMBL | No references |
| Homo sapiens | APEX nuclease (multifunctional DNA repair enzyme) 1 | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Plasmodium falciparum | steroid dehydrogenase, putative | hydroxyprostaglandin dehydrogenase 15-(NAD) | 266 aa | 216 aa | 22.2 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.0101 | 0.7974 |
| Echinococcus multilocularis | cysteine protease | 0.002 | 0.0101 | 0.0101 |
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease | 0.0023 | 0.0127 | 0.1845 |
| Brugia malayi | Papain family cysteine protease containing protein | 0.002 | 0.0101 | 0.2298 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.0688 | 1 |
| Brugia malayi | Cathepsin L-like cysteine proteinase | 0.0014 | 0.0032 | 0.0731 |
| Trypanosoma cruzi | cruzipain precursor, putative | 0.0077 | 0.0688 | 1 |
| Entamoeba histolytica | cysteine proteinase, putative | 0.002 | 0.0101 | 0.2298 |
| Brugia malayi | Cathepsin L-like precursor | 0.0014 | 0.0032 | 0.0731 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.0101 | 0.7974 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.0101 | 0.7974 |
| Echinococcus multilocularis | cysteine protease | 0.002 | 0.0101 | 0.0101 |
| Loa Loa (eye worm) | Papain cysteine protease/cathepsin propeptide inhibitor-containing protein | 0.002 | 0.0101 | 0.169 |
| Giardia lamblia | Kinesin-5 | 0.0053 | 0.044 | 1 |
| Brugia malayi | cathepsin L-like precursor | 0.0014 | 0.0032 | 0.0731 |
| Entamoeba histolytica | exodeoxyribonuclease III, putative | 0.0023 | 0.0127 | 0.2882 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.0101 | 0.7974 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.0101 | 0.7974 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.0101 | 0.7974 |
| Onchocerca volvulus | Cathepsin F homolog | 0.002 | 0.0101 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.0688 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.0101 | 0.2298 |
| Plasmodium vivax | kinesin-5 | 0.0053 | 0.044 | 1 |
| Schistosoma mansoni | cathepsin F (C01 family) | 0.0014 | 0.0032 | 0.009 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.0101 | 0.2298 |
| Trichomonas vaginalis | ap endonuclease, putative | 0.0023 | 0.0127 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.0101 | 0.7974 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.0101 | 0.7974 |
| Loa Loa (eye worm) | ctsf protein | 0.002 | 0.0101 | 0.169 |
| Echinococcus granulosus | cathepsin L cysteine proteinase | 0.002 | 0.0101 | 0.0246 |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.0077 | 0.0688 | 1 |
| Schistosoma mansoni | cathepsin F (C01 family) | 0.002 | 0.0101 | 0.0284 |
| Onchocerca volvulus | Cathepsin L homolog | 0.002 | 0.0101 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.0101 | 0.7974 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.0101 | 0.7974 |
| Loa Loa (eye worm) | kinesin-like protein KLP2 | 0.0053 | 0.044 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.0101 | 0.7974 |
| Trichomonas vaginalis | ap endonuclease, putative | 0.0023 | 0.0127 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.0688 | 1 |
| Schistosoma mansoni | ap endonuclease | 0.0023 | 0.0127 | 0.0356 |
| Echinococcus granulosus | cathepsin l1 | 0.002 | 0.0101 | 0.0246 |
| Echinococcus multilocularis | cathepsin l cysteine peptidase | 0.002 | 0.0101 | 0.0101 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.0101 | 0.7974 |
| Onchocerca volvulus | 0.002 | 0.0101 | 1 | |
| Onchocerca volvulus | 0.002 | 0.0101 | 1 | |
| Schistosoma mansoni | ap endonuclease | 0.0023 | 0.0127 | 0.0356 |
| Plasmodium vivax | vivapain-2 | 0.002 | 0.0101 | 0.2298 |
| Loa Loa (eye worm) | fibroinase | 0.002 | 0.0101 | 0.169 |
| Schistosoma mansoni | cathepsin F (C01 family) | 0.002 | 0.0101 | 0.0284 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.0101 | 0.7974 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.0688 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.0101 | 0.2298 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.0101 | 0.2298 |
| Leishmania major | cathepsin L-like protease | 0.0077 | 0.0688 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.0101 | 0.7974 |
| Onchocerca volvulus | 0.002 | 0.0101 | 1 | |
| Mycobacterium tuberculosis | Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) | 0.0023 | 0.0127 | 0.5 |
| Echinococcus granulosus | DNA apurinic or apyrimidinic site lyase | 0.0023 | 0.0127 | 0.0309 |
| Echinococcus multilocularis | cathepsin L cysteine protease | 0.002 | 0.0101 | 0.0101 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L or K-like cysteine peptidase | 0.002 | 0.0101 | 0.7974 |
| Echinococcus granulosus | cathepsin l1 | 0.0014 | 0.0032 | 0.0078 |
| Leishmania major | cathepsin L-like protease | 0.0077 | 0.0688 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.0101 | 0.7974 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.0101 | 0.7974 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.0101 | 0.7974 |
| Brugia malayi | Cathepsin L-like precursor | 0.0014 | 0.0032 | 0.0731 |
| Loa Loa (eye worm) | cysteine protease | 0.002 | 0.0101 | 0.169 |
| Leishmania major | apurinic/apyrimidinic endonuclease-redox protein | 0.0023 | 0.0127 | 0.0438 |
| Onchocerca volvulus | 0.002 | 0.0101 | 1 | |
| Trypanosoma cruzi | major cysteine proteinase, putative | 0.0061 | 0.0517 | 0.7525 |
| Brugia malayi | exodeoxyribonuclease III family protein | 0.0023 | 0.0127 | 0.2882 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.0688 | 1 |
| Loa Loa (eye worm) | papain family cysteine protease containing protein | 0.002 | 0.0101 | 0.169 |
| Loa Loa (eye worm) | exodeoxyribonuclease III family protein | 0.0023 | 0.0127 | 0.232 |
| Onchocerca volvulus | 0.002 | 0.0101 | 1 | |
| Trypanosoma cruzi | cysteine peptidase, clan CA, family C1, cathepsin L-like, putative | 0.007 | 0.0619 | 0.8997 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.0688 | 1 |
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease, putative | 0.0023 | 0.0127 | 0.1845 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.0101 | 0.7974 |
| Echinococcus multilocularis | kinesin family 1 | 0.0409 | 0.411 | 0.411 |
| Entamoeba histolytica | kinesin, putative | 0.0053 | 0.044 | 1 |
| Entamoeba histolytica | cysteine protease, putative | 0.002 | 0.0101 | 0.2298 |
| Echinococcus multilocularis | cathepsin l cysteine peptidase | 0.002 | 0.0101 | 0.0101 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.0101 | 0.7974 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.0101 | 0.2298 |
| Echinococcus multilocularis | cathepsin L cysteine protease | 0.002 | 0.0101 | 0.0101 |
| Trypanosoma brucei | apurinic/apyrimidinic endonuclease, putative | 0.0023 | 0.0127 | 0.1845 |
| Onchocerca volvulus | Cathepsin L homolog | 0.002 | 0.0101 | 1 |
| Onchocerca volvulus | 0.002 | 0.0101 | 1 | |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0014 | 0.0032 | 0.2537 |
| Toxoplasma gondii | exonuclease III APE | 0.0023 | 0.0127 | 0.0758 |
| Plasmodium falciparum | cysteine proteinase falcipain 2a | 0.002 | 0.0101 | 0.2298 |
| Entamoeba histolytica | cysteine proteinase, putative | 0.0014 | 0.0032 | 0.0731 |
| Entamoeba histolytica | cysteine proteinase, putative | 0.002 | 0.0101 | 0.2298 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.0688 | 1 |
| Echinococcus granulosus | kinesin family 1 | 0.0409 | 0.411 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.0101 | 0.7974 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.0688 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.0688 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.0101 | 0.7974 |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.0077 | 0.0688 | 1 |
| Plasmodium falciparum | cysteine proteinase falcipain 2b | 0.002 | 0.0101 | 0.2298 |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.002 | 0.0101 | 0.1472 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.0101 | 0.7974 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.0688 | 1 |
| Mycobacterium ulcerans | exodeoxyribonuclease III protein XthA | 0.0023 | 0.0127 | 0.5 |
| Plasmodium vivax | AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative | 0.0023 | 0.0127 | 0.2882 |
| Plasmodium falciparum | cysteine proteinase falcipain 3 | 0.002 | 0.0101 | 0.2298 |
| Schistosoma mansoni | hypothetical protein | 0.0356 | 0.3562 | 1 |
| Echinococcus granulosus | cathepsin l cysteine peptidase | 0.002 | 0.0101 | 0.0246 |
| Treponema pallidum | exodeoxyribonuclease (exoA) | 0.0023 | 0.0127 | 0.5 |
| Brugia malayi | Kinesin motor domain containing protein | 0.0053 | 0.044 | 1 |
| Wolbachia endosymbiont of Brugia malayi | exonuclease III | 0.0023 | 0.0127 | 0.5 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L or K-like cysteine peptidase | 0.002 | 0.0101 | 0.7974 |
| Schistosoma mansoni | kinesin eg-5 | 0.0053 | 0.044 | 0.1236 |
| Onchocerca volvulus | 0.002 | 0.0101 | 1 | |
| Plasmodium falciparum | AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative | 0.0023 | 0.0127 | 0.2882 |
| Loa Loa (eye worm) | hypothetical protein | 0.002 | 0.0101 | 0.169 |
| Plasmodium vivax | vivapain-2 | 0.002 | 0.0101 | 0.2298 |
| Leishmania major | cathepsin L-like protease | 0.0077 | 0.0688 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.0688 | 1 |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.0077 | 0.0688 | 1 |
| Plasmodium falciparum | kinesin-5 | 0.0053 | 0.044 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.0101 | 0.2298 |
| Echinococcus multilocularis | DNA (apurinic or apyrimidinic site) lyase | 0.0023 | 0.0127 | 0.0127 |
| Toxoplasma gondii | kinesin motor domain-containing protein | 0.0053 | 0.044 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.0101 | 0.7974 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0014 | 0.0032 | 0.2537 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 0.0045 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 1.9953 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 (functional) | 13.1154 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) | 16.3601 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) | 18.526 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) | = 19.9526 um | PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] | ChEMBL. | No reference |
| Potency (functional) | = 19.9526 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] | ChEMBL. | No reference |
| Potency (functional) | = 22.3872 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 25.1189 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) | = 31.6228 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 31.6228 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) | = 35.4813 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) | = 39.8107 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 39.8107 uM | PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 44.6684 uM | PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] | ChEMBL. | No reference |
| Potency (functional) | 79.4328 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] | ChEMBL. | No reference |
| Potency (functional) | 89.1251 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] | 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.
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: CHEMBL1472046
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.