Detailed information for compound 1410185
Basic information
Technical information
- Name: Unnamed compound
- MW: 412.381 | Formula: C19H20F4N4O2
-
H donors: 2
H acceptors: 2
LogP: 3.41
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: Fc1ccc(cc1)C1Nc2cc(nn2C(C1)C(F)(F)F)C(=O)NCC1CCCO1
- InChi: 1S/C19H20F4N4O2/c20-12-5-3-11(4-6-12)14-8-16(19(21,22)23)27-17(25-14)9-15(26-27)18(28)24-10-13-2-1-7-29-13/h3-6,9,13-14,16,25H,1-2,7-8,10H2,(H,24,28)
- InChiKey: HPKDGRQQSDMWPV-UHFFFAOYSA-N
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 | aldehyde dehydrogenase 1 family, member A1 | Starlite/ChEMBL | No references |
| Trypanosoma cruzi | cysteine peptidase, putative | Starlite/ChEMBL | No references |
| Homo sapiens | ubiquitin specific peptidase 2 | Starlite/ChEMBL | No references |
| Homo sapiens | nuclear factor, erythroid 2-like 2 | 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 | ubiquitin specific protease, putative | ubiquitin specific peptidase 2 | 362 aa | 378 aa | 25.7 % |
| 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 |
|---|---|---|---|---|
| Echinococcus multilocularis | ubiquitin carboxyl terminal hydrolase 8 | 0.0045 | 0.2283 | 0.1885 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.4658 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.049 | 0.049 |
| Mycobacterium tuberculosis | Conserved hypothetical protein | 0.015 | 1 | 1 |
| Echinococcus multilocularis | Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 | 0.0045 | 0.2283 | 0.1885 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.049 | 0.049 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 0.4385 | 0.398 |
| Loa Loa (eye worm) | hypothetical protein | 0.0045 | 0.2283 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.049 | 0.049 |
| Echinococcus multilocularis | ubiquitin specific protease 41 | 0.0045 | 0.2283 | 0.1885 |
| Brugia malayi | Ubiquitin carboxyl-terminal hydrolase family protein | 0.0045 | 0.2283 | 0.2283 |
| Leishmania major | apurinic/apyrimidinic endonuclease-redox protein | 0.0023 | 0.0673 | 0.0438 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.4658 | 1 |
| Leishmania major | aldehyde dehydrogenase, mitochondrial precursor | 0.0073 | 0.4385 | 0.9347 |
| Entamoeba histolytica | cysteine proteinase, putative | 0.002 | 0.049 | 0.2148 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.049 | 0.049 |
| Loa Loa (eye worm) | cysteine protease | 0.002 | 0.049 | 0.2148 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.049 | 0.049 |
| Trypanosoma cruzi | cruzipain precursor, putative | 0.0077 | 0.4658 | 1 |
| Echinococcus granulosus | aldehyde dehydrogenase mitochondrial | 0.0073 | 0.4385 | 0.4385 |
| Echinococcus granulosus | cathepsin L cysteine proteinase | 0.002 | 0.049 | 0.049 |
| Echinococcus granulosus | Basic leucine zipper bZIP transcription | 0.0043 | 0.2194 | 0.2194 |
| Schistosoma mansoni | ubiquitin-specific peptidase 2 (C19 family) | 0.0045 | 0.2283 | 0.2283 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0073 | 0.4385 | 0.4385 |
| Wolbachia endosymbiont of Brugia malayi | exonuclease III | 0.0023 | 0.0673 | 0.5 |
| Echinococcus granulosus | cathepsin l1 | 0.002 | 0.049 | 0.049 |
| Schistosoma mansoni | transcription factor LCR-F1 | 0.0043 | 0.2194 | 0.2194 |
| Mycobacterium ulcerans | hypothetical protein | 0.015 | 1 | 1 |
| Entamoeba histolytica | cysteine protease, putative | 0.002 | 0.049 | 0.2148 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L or K-like cysteine peptidase | 0.002 | 0.049 | 0.049 |
| Echinococcus granulosus | Transglutaminase | 0.015 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.049 | 0.049 |
| Leishmania major | ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative | 0.0045 | 0.2283 | 0.4301 |
| Mycobacterium tuberculosis | Conserved protein | 0.015 | 1 | 1 |
| Onchocerca volvulus | Cathepsin L homolog | 0.002 | 0.049 | 0.049 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L or K-like cysteine peptidase | 0.002 | 0.049 | 0.049 |
| Onchocerca volvulus | 0.002 | 0.049 | 0.049 | |
| Loa Loa (eye worm) | papain family cysteine protease containing protein | 0.002 | 0.049 | 0.2148 |
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease, putative | 0.0023 | 0.0673 | 0.0438 |
| Giardia lamblia | Transglutaminase/protease, putative | 0.015 | 1 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.049 | 0.049 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.049 | 0.049 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.049 | 0.049 |
| Schistosoma mansoni | cathepsin F (C01 family) | 0.002 | 0.049 | 0.049 |
| Brugia malayi | exodeoxyribonuclease III family protein | 0.0023 | 0.0673 | 0.0673 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.4658 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.049 | 0.049 |
| Trichomonas vaginalis | Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase | 0.0045 | 0.2283 | 0.2283 |
| Trypanosoma brucei | ubiquitin carboxyl-terminal hydrolase, putative | 0.0045 | 0.2283 | 0.404 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.049 | 0.049 |
| Loa Loa (eye worm) | fibroinase | 0.002 | 0.049 | 0.2148 |
| Onchocerca volvulus | 0.002 | 0.049 | 0.049 | |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.049 | 0.049 |
| Toxoplasma gondii | aldehyde dehydrogenase | 0.0073 | 0.4385 | 1 |
| Loa Loa (eye worm) | exodeoxyribonuclease III family protein | 0.0023 | 0.0673 | 0.2948 |
| Schistosoma mansoni | ubiquitin-specific peptidase 8 (C19 family) | 0.0045 | 0.2283 | 0.2283 |
| Leishmania major | cathepsin L-like protease | 0.0077 | 0.4658 | 1 |
| Mycobacterium leprae | Conserved hypothetical protein | 0.015 | 1 | 0.5 |
| Echinococcus granulosus | cathepsin l cysteine peptidase | 0.002 | 0.049 | 0.049 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.049 | 0.049 |
| Trypanosoma cruzi | ubiquitin carboxyl-terminal hydrolase, putative | 0.0045 | 0.2283 | 0.4301 |
| Echinococcus granulosus | ubiquitin carboxyl terminal hydrolase 8 | 0.0045 | 0.2283 | 0.2283 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.049 | 0.049 |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.0077 | 0.4658 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.049 | 0.049 |
| Schistosoma mansoni | ap endonuclease | 0.0023 | 0.0673 | 0.0673 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.4658 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.049 | 0.049 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.049 | 0.049 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.2194 | 0.9611 |
| Brugia malayi | Papain family cysteine protease containing protein | 0.002 | 0.049 | 0.049 |
| Plasmodium falciparum | AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative | 0.0023 | 0.0673 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.4658 | 1 |
| Schistosoma mansoni | ap endonuclease | 0.0023 | 0.0673 | 0.0673 |
| Onchocerca volvulus | 0.002 | 0.049 | 0.049 | |
| Mycobacterium leprae | Conserved hypothetical protein | 0.015 | 1 | 0.5 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.049 | 0.049 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.049 | 0.049 |
| Onchocerca volvulus | Cathepsin L homolog | 0.002 | 0.049 | 0.049 |
| Entamoeba histolytica | exodeoxyribonuclease III, putative | 0.0023 | 0.0673 | 0.2948 |
| Plasmodium vivax | AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative | 0.0023 | 0.0673 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.2194 | 0.9611 |
| Trichomonas vaginalis | peptide N-glycanase, putative | 0.015 | 1 | 1 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 0.4385 | 0.398 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 0.4385 | 0.398 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.049 | 0.049 |
| Schistosoma mansoni | hypothetical protein | 0.0043 | 0.2194 | 0.2194 |
| Echinococcus multilocularis | Basic leucine zipper (bZIP) transcription | 0.0043 | 0.2194 | 0.1791 |
| Echinococcus multilocularis | Transglutaminase | 0.015 | 1 | 1 |
| Giardia lamblia | Ubiquitin carboxyl-terminal hydrolase 4 | 0.0045 | 0.2283 | 0.1726 |
| Mycobacterium ulcerans | hypothetical protein | 0.015 | 1 | 1 |
| Onchocerca volvulus | 0.002 | 0.049 | 0.049 | |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0045 | 0.2283 | 0.2283 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.049 | 0.049 |
| Onchocerca volvulus | 0.015 | 1 | 1 | |
| Mycobacterium tuberculosis | Conserved hypothetical protein | 0.015 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.049 | 0.049 |
| Onchocerca volvulus | 0.002 | 0.049 | 0.049 | |
| Echinococcus granulosus | DNA apurinic or apyrimidinic site lyase | 0.0023 | 0.0673 | 0.0673 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.049 | 0.049 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.2194 | 0.9611 |
| Onchocerca volvulus | Cathepsin F homolog | 0.002 | 0.049 | 0.049 |
| Loa Loa (eye worm) | hypothetical protein | 0.002 | 0.049 | 0.2148 |
| Mycobacterium tuberculosis | Probable aldehyde dehydrogenase | 0.0073 | 0.4385 | 0.398 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.4658 | 1 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0073 | 0.4385 | 0.4385 |
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease | 0.0023 | 0.0673 | 0.0438 |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.0077 | 0.4658 | 1 |
| Mycobacterium tuberculosis | Hypothetical protein | 0.015 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase | 0.0045 | 0.2283 | 0.2283 |
| Echinococcus multilocularis | DNA (apurinic or apyrimidinic site) lyase | 0.0023 | 0.0673 | 0.0192 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.4658 | 1 |
| Entamoeba histolytica | cysteine proteinase, putative | 0.002 | 0.049 | 0.2148 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.4658 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.049 | 0.049 |
| Schistosoma mansoni | hypothetical protein | 0.015 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.049 | 0.049 |
| Trichomonas vaginalis | ap endonuclease, putative | 0.0023 | 0.0673 | 0.0673 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.049 | 0.049 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.049 | 0.049 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.4658 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.049 | 0.049 |
| Echinococcus granulosus | Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 | 0.0045 | 0.2283 | 0.2283 |
| Entamoeba histolytica | ubiquitin carboxyl-terminal hydrolase domain containing protein | 0.0045 | 0.2283 | 1 |
| Onchocerca volvulus | 0.002 | 0.049 | 0.049 | |
| Mycobacterium ulcerans | putative transglutaminase-like protein | 0.015 | 1 | 1 |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.0077 | 0.4658 | 1 |
| Onchocerca volvulus | 0.002 | 0.049 | 0.049 | |
| Leishmania major | cathepsin L-like protease | 0.0077 | 0.4658 | 1 |
| Mycobacterium ulcerans | transglutaminase family protein | 0.015 | 1 | 1 |
| Mycobacterium tuberculosis | Long conserved protein | 0.015 | 1 | 1 |
| Trypanosoma cruzi | major cysteine proteinase, putative | 0.0061 | 0.3448 | 0.7098 |
| Schistosoma mansoni | cathepsin F (C01 family) | 0.002 | 0.049 | 0.049 |
| Loa Loa (eye worm) | ctsf protein | 0.002 | 0.049 | 0.2148 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.2194 | 0.9611 |
| Brugia malayi | hypothetical protein | 0.0043 | 0.2194 | 0.2194 |
| Giardia lamblia | Hypothetical protein | 0.015 | 1 | 1 |
| Toxoplasma gondii | exonuclease III APE | 0.0023 | 0.0673 | 0.0469 |
| Loa Loa (eye worm) | Papain cysteine protease/cathepsin propeptide inhibitor-containing protein | 0.002 | 0.049 | 0.2148 |
| Echinococcus granulosus | ubiquitin specific protease 41 | 0.0045 | 0.2283 | 0.2283 |
| Trypanosoma cruzi | cysteine peptidase, clan CA, family C1, cathepsin L-like, putative | 0.007 | 0.4167 | 0.8824 |
| Trypanosoma cruzi | ubiquitin carboxyl-terminal hydrolase, putative | 0.0045 | 0.2283 | 0.4301 |
| Leishmania major | cathepsin L-like protease | 0.0077 | 0.4658 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.4658 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.049 | 0.049 |
| Trichomonas vaginalis | ap endonuclease, putative | 0.0023 | 0.0673 | 0.0673 |
| Echinococcus multilocularis | aldehyde dehydrogenase, mitochondrial | 0.0073 | 0.4385 | 0.4096 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.4658 | 1 |
| Treponema pallidum | exodeoxyribonuclease (exoA) | 0.0023 | 0.0673 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 0.0033 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) | 0.0092 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) | 3.9811 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 7.9433 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) | = 12.5893 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 15.8489 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) | = 31.6228 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 |
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: CHEMBL1550007
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.