Detailed information for compound 1355572
Basic information
Technical information
- TDR Targets ID: 1355572
- Name: SDCCGMLS-0090973.P001
- MW: 619.685 | Formula: C36H34FN5O4
-
H donors: 1
H acceptors: 4
LogP: 4.8
Rotable bonds: 10
Rule of 5 violations (Lipinski): 2 - SMILES: COC(=O)[C@@]1(Cc2ccc(cc2)F)[C@@H]2[C@H](CN1C(=O)c1ccccc1)Cc1c2cc(n1Cc1nc2c([nH]1)cccc2)C(=O)N(C)C
- InChi: 1S/C36H34FN5O4/c1-40(2)34(44)30-18-26-29(41(30)21-31-38-27-11-7-8-12-28(27)39-31)17-24-20-42(33(43)23-9-5-4-6-10-23)36(32(24)26,35(45)46-3)19-22-13-15-25(37)16-14-22/h4-16,18,24,32H,17,19-21H2,1-3H3,(H,38,39)/t24-,32+,36+/m0/s1
- InChiKey: SZKYXMGADDBVEG-YIZLEBNJSA-N
Network
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Synonyms
- MLS000563729
- SMR000388774
- NCGC00074562-01
- CMLD1_000308
- UPCMLD02APSI002110
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | hydroxyprostaglandin dehydrogenase 15-(NAD) | Starlite/ChEMBL | No references |
| Homo sapiens | cytochrome P450, family 1, subfamily A, polypeptide 2 | Starlite/ChEMBL | No references |
| Bacillus anthracis | Anthrax lethal factor | Starlite/ChEMBL | No references |
| Homo sapiens | cytochrome P450, family 2, subfamily D, polypeptide 6 | Starlite/ChEMBL | No references |
| Homo sapiens | ubiquitin specific peptidase 1 | Starlite/ChEMBL | No references |
| Homo sapiens | glucagon-like peptide 1 receptor | Starlite/ChEMBL | No references |
| Homo sapiens | cytochrome P450, family 3, subfamily A, polypeptide 4 | Starlite/ChEMBL | No references |
| Trypanosoma cruzi | cysteine peptidase, putative | Starlite/ChEMBL | No references |
| Homo sapiens | cytochrome P450, family 2, subfamily C, polypeptide 19 | Starlite/ChEMBL | No references |
| Homo sapiens | cytochrome P450, family 2, subfamily C, polypeptide 9 | 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 |
|---|---|---|---|---|---|
| Mycobacterium tuberculosis | Probable cytochrome P450 136 Cyp136 | cytochrome P450, family 2, subfamily C, polypeptide 9 | 490 aa | 441 aa | 21.8 % |
| Brugia malayi | Cytochrome P450 family protein | cytochrome P450, family 1, subfamily A, polypeptide 2 | 516 aa | 470 aa | 26.2 % |
| Brugia malayi | cytochrome P450 | cytochrome P450, family 2, subfamily D, polypeptide 6 | 497 aa | 425 aa | 32.0 % |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | glucagon-like peptide 1 receptor | 463 aa | 388 aa | 25.8 % |
| Brugia malayi | cytochrome P450 | cytochrome P450, family 3, subfamily A, polypeptide 4 | 502 aa | 492 aa | 24.2 % |
| Plasmodium falciparum | steroid dehydrogenase, putative | hydroxyprostaglandin dehydrogenase 15-(NAD) | 266 aa | 216 aa | 22.2 % |
| Leishmania major | cytochrome p450-like protein | cytochrome P450, family 2, subfamily C, polypeptide 19 | 490 aa | 411 aa | 23.1 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Mycobacterium tuberculosis | Probable cytochrome P450 136 Cyp136 | 0.0021 | 0.1233 | 0.5 |
| Echinococcus multilocularis | cathepsin l cysteine peptidase | 0.002 | 0.1053 | 0.5053 |
| Mycobacterium tuberculosis | Probable cytochrome P450 137 Cyp137 | 0.0021 | 0.1233 | 0.5 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.1053 | 1 |
| Mycobacterium tuberculosis | Probable cytochrome P450 132 Cyp132 | 0.0021 | 0.1233 | 0.5 |
| Echinococcus granulosus | cytochrome P450 2K1 | 0.0021 | 0.1233 | 1 |
| Leishmania major | cathepsin L-like protease | 0.0077 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.1053 | 1 |
| Leishmania major | cytochrome p450-like protein | 0.0021 | 0.1233 | 0.0202 |
| Trypanosoma cruzi | cysteine peptidase, clan CA, family C1, cathepsin L-like, putative | 0.007 | 0.8947 | 0.8824 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.1053 | 0.124 |
| Brugia malayi | Cytochrome P450 family protein | 0.0032 | 0.2899 | 0.3415 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.1053 | 1 |
| Onchocerca volvulus | 0.002 | 0.1053 | 1 | |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 1 | 1 |
| Loa Loa (eye worm) | cytochrome P450 family protein | 0.0032 | 0.2899 | 0.3415 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0041 | 0.4349 | 0.5122 |
| Mycobacterium tuberculosis | Probable cytochrome P450 123 Cyp123 | 0.0021 | 0.1233 | 0.5 |
| Onchocerca volvulus | 0.002 | 0.1053 | 1 | |
| Mycobacterium tuberculosis | Probable cytochrome P450 143 Cyp143 | 0.0021 | 0.1233 | 0.5 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 1 | 1 |
| Mycobacterium tuberculosis | Probable cytochrome P450 139 Cyp139 | 0.0021 | 0.1233 | 0.5 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.1053 | 1 |
| Mycobacterium leprae | Conserved hypothetical protein | 0.0021 | 0.1233 | 0.5 |
| Schistosoma mansoni | cathepsin F (C01 family) | 0.002 | 0.1053 | 0.242 |
| Loa Loa (eye worm) | ctsf protein | 0.002 | 0.1053 | 0.124 |
| Trypanosoma cruzi | cytochrome P450, putative | 0.0032 | 0.2899 | 0.2064 |
| Mycobacterium tuberculosis | Probable cytochrome P450 130 Cyp130 | 0.0021 | 0.1233 | 0.5 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 1 | 1 |
| Echinococcus granulosus | cadherin EGF LAG seven pass G type receptor | 0.0019 | 0.0868 | 0.7038 |
| Schistosoma mansoni | hypothetical protein | 0.0019 | 0.0868 | 0.1996 |
| Loa Loa (eye worm) | cytochrome P450 family protein | 0.0032 | 0.2899 | 0.3415 |
| Mycobacterium leprae | putative cytochrome p450 | 0.0021 | 0.1233 | 0.5 |
| Mycobacterium tuberculosis | Probable cytochrome P450 monooxygenase 142 Cyp142 | 0.0021 | 0.1233 | 0.5 |
| Echinococcus multilocularis | cathepsin l cysteine peptidase | 0.002 | 0.1053 | 0.5053 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.1053 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.1053 | 0.124 |
| Trypanosoma cruzi | cruzipain precursor, putative | 0.0077 | 1 | 1 |
| Loa Loa (eye worm) | papain family cysteine protease containing protein | 0.002 | 0.1053 | 0.124 |
| Mycobacterium tuberculosis | Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) | 0.0021 | 0.1233 | 0.5 |
| Loa Loa (eye worm) | latrophilin receptor protein 2 | 0.0019 | 0.0868 | 0.1022 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.1053 | 1 |
| Schistosoma mansoni | cytochrome P450 | 0.0021 | 0.1233 | 0.2836 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.1053 | 1 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.006 | 0.7348 | 0.8655 |
| Trypanosoma brucei | cytochrome P450, putative | 0.0032 | 0.2899 | 0.1901 |
| Mycobacterium tuberculosis | Probable cytochrome P450 124 Cyp124 | 0.0021 | 0.1233 | 0.5 |
| Onchocerca volvulus | 0.002 | 0.1053 | 1 | |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 1 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 1 | 1 |
| Echinococcus granulosus | GPCR family 2 | 0.0019 | 0.0868 | 0.7038 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.1053 | 0.124 |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.0077 | 1 | 1 |
| Mycobacterium tuberculosis | Probable cytochrome P450 138 Cyp138 | 0.0021 | 0.1233 | 0.5 |
| Brugia malayi | cytochrome P450 | 0.0021 | 0.1233 | 0.1453 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.1053 | 1 |
| Leishmania major | lanosterol 14-alpha-demethylase, putative | 0.0021 | 0.1233 | 0.0202 |
| Entamoeba histolytica | cysteine protease, putative | 0.002 | 0.1053 | 1 |
| Brugia malayi | Cytochrome P450 family protein | 0.0067 | 0.849 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.1053 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.1053 | 1 |
| Onchocerca volvulus | 0.002 | 0.1053 | 1 | |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.1053 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 0.7348 | 0.8655 |
| Plasmodium falciparum | cysteine proteinase falcipain 2b | 0.002 | 0.1053 | 0.5 |
| Plasmodium vivax | vivapain-2 | 0.002 | 0.1053 | 0.5 |
| Echinococcus multilocularis | cathepsin L cysteine protease | 0.002 | 0.1053 | 0.5053 |
| Mycobacterium tuberculosis | Probable cytochrome P450 140 Cyp140 | 0.0021 | 0.1233 | 0.5 |
| Plasmodium falciparum | cysteine proteinase falcipain 2a | 0.002 | 0.1053 | 0.5 |
| Schistosoma mansoni | hypothetical protein | 0.0021 | 0.1233 | 0.2836 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 1 | 1 |
| Mycobacterium tuberculosis | Possible cytochrome P450 126 Cyp126 | 0.0021 | 0.1233 | 0.5 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.1053 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.1053 | 1 |
| Mycobacterium tuberculosis | Possible cytochrome P450 135B1 Cyp135B1 | 0.0021 | 0.1233 | 0.5 |
| Echinococcus multilocularis | 0.0021 | 0.1233 | 1 | |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.1053 | 0.124 |
| Loa Loa (eye worm) | cytochrome P450 family protein | 0.0067 | 0.849 | 1 |
| Leishmania major | cathepsin L-like protease | 0.0077 | 1 | 1 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.006 | 0.7348 | 0.8655 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.006 | 0.7348 | 0.8655 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 1 | 1 |
| Plasmodium falciparum | cysteine proteinase falcipain 3 | 0.002 | 0.1053 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0041 | 0.4349 | 0.5122 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 1 | 1 |
| Onchocerca volvulus | Cathepsin L homolog | 0.002 | 0.1053 | 1 |
| Entamoeba histolytica | cysteine proteinase, putative | 0.002 | 0.1053 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0019 | 0.0868 | 0.1022 |
| Trypanosoma cruzi | cytochrome P450, putative | 0.0032 | 0.2899 | 0.2064 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.1053 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.1053 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.1053 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0019 | 0.0868 | 0.1996 |
| Schistosoma mansoni | cathepsin F (C01 family) | 0.002 | 0.1053 | 0.242 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.1053 | 0.124 |
| Toxoplasma gondii | cytochrome p450 superfamily protein | 0.0021 | 0.1233 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L or K-like cysteine peptidase | 0.002 | 0.1053 | 1 |
| Mycobacterium ulcerans | cytochrome P450 185A4 Cyp185A4 | 0.0032 | 0.2899 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.1053 | 1 |
| Entamoeba histolytica | cysteine proteinase, putative | 0.002 | 0.1053 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.002 | 0.1053 | 0.124 |
| Plasmodium vivax | vivapain-2 | 0.002 | 0.1053 | 0.5 |
| Echinococcus granulosus | cathepsin L cysteine proteinase | 0.002 | 0.1053 | 0.8535 |
| Echinococcus multilocularis | cathepsin L cysteine protease | 0.002 | 0.1053 | 0.5053 |
| Loa Loa (eye worm) | cysteine protease | 0.002 | 0.1053 | 0.124 |
| Mycobacterium tuberculosis | Probable cytochrome P450 144 Cyp144 | 0.0021 | 0.1233 | 0.5 |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.0077 | 1 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 1 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0041 | 0.4349 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.1053 | 1 |
| Echinococcus granulosus | cathepsin l1 | 0.002 | 0.1053 | 0.8535 |
| Loa Loa (eye worm) | CYP4Cod1 | 0.0032 | 0.2899 | 0.3415 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L or K-like cysteine peptidase | 0.002 | 0.1053 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0019 | 0.0868 | 0.1996 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.1053 | 1 |
| Loa Loa (eye worm) | cytochrome P450 | 0.0021 | 0.1233 | 0.1453 |
| Brugia malayi | Cytochrome P450 family protein | 0.0021 | 0.1233 | 0.1453 |
| Brugia malayi | Cytochrome P450 family protein | 0.0032 | 0.2899 | 0.3415 |
| Mycobacterium tuberculosis | Probable cytochrome P450 128 Cyp128 | 0.0021 | 0.1233 | 0.5 |
| Echinococcus granulosus | cathepsin l cysteine peptidase | 0.002 | 0.1053 | 0.8535 |
| Echinococcus multilocularis | cysteine protease | 0.002 | 0.1053 | 0.5053 |
| Onchocerca volvulus | 0.002 | 0.1053 | 1 | |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.0077 | 1 | 1 |
| Trypanosoma cruzi | Lanosterol 14-alpha demethylase | 0.0021 | 0.1233 | 0.0202 |
| Onchocerca volvulus | Cathepsin F homolog | 0.002 | 0.1053 | 1 |
| Loa Loa (eye worm) | Papain cysteine protease/cathepsin propeptide inhibitor-containing protein | 0.002 | 0.1053 | 0.124 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.1053 | 1 |
| Echinococcus multilocularis | cysteine protease | 0.002 | 0.1053 | 0.5053 |
| Trypanosoma cruzi | Lanosterol 14-alpha demethylase | 0.0021 | 0.1233 | 0.0202 |
| Mycobacterium tuberculosis | Possible cytochrome P450 135A1 Cyp135A1 | 0.0021 | 0.1233 | 0.5 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.1053 | 1 |
| Brugia malayi | Papain family cysteine protease containing protein | 0.002 | 0.1053 | 0.124 |
| Mycobacterium tuberculosis | Cytochrome P450 121 Cyp121 | 0.0021 | 0.1233 | 0.5 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.1053 | 0.124 |
| Onchocerca volvulus | 0.002 | 0.1053 | 1 | |
| Onchocerca volvulus | 0.002 | 0.1053 | 1 | |
| Mycobacterium tuberculosis | Probable cytochrome P450 141 Cyp141 | 0.0021 | 0.1233 | 0.5 |
| Leishmania major | cytochrome p450-like protein | 0.0032 | 0.2899 | 0.2064 |
| Brugia malayi | calcium-independent alpha-latrotoxin receptor 2, putative | 0.0019 | 0.0868 | 0.1022 |
| Onchocerca volvulus | Cathepsin L homolog | 0.002 | 0.1053 | 1 |
| Trypanosoma cruzi | major cysteine proteinase, putative | 0.0061 | 0.7404 | 0.7098 |
| Loa Loa (eye worm) | fibroinase | 0.002 | 0.1053 | 0.124 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.1053 | 1 |
| Leishmania major | cytochrome p450-like protein | 0.0021 | 0.1233 | 0.0202 |
| Brugia malayi | Latrophilin receptor protein 2 | 0.0019 | 0.0868 | 0.1022 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.1053 | 1 |
| Echinococcus granulosus | diuretic hormone 44 receptor GPRdih2 | 0.0019 | 0.0868 | 0.7038 |
| Schistosoma mansoni | hypothetical protein | 0.0019 | 0.0868 | 0.1996 |
| Mycobacterium tuberculosis | Probable cytochrome P450 125 Cyp125 | 0.0021 | 0.1233 | 0.5 |
| Trypanosoma cruzi | cytochrome p450-like protein, putative | 0.0021 | 0.1233 | 0.0202 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| AC50 (functional) | = 1 uM | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference |
| AC50 (functional) | = 1.995262315 uM | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference |
| AC50 (functional) | = 5.011872336 uM | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference |
| AC50 (functional) | = 12.58925412 uM | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference |
| AC50 (functional) | = 15.84893192 uM | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference |
| Potency (ADMET) | = 1 um | PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] | ChEMBL. | No reference |
| Potency (ADMET) | = 1 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] | ChEMBL. | No reference |
| Potency (functional) | 1.4716 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 (ADMET) | = 1.9953 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ] | ChEMBL. | No reference |
| Potency (functional) | 3.1623 uM | PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 3.6964 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 (ADMET) | = 5.0119 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ] | ChEMBL. | No reference |
| Potency (functional) | 10 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 12.5893 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 (ADMET) | = 12.5893 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ] | ChEMBL. | No reference |
| Potency (functional) | = 15.8489 um | PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 15.8489 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) | 18.3564 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) | = 25.1189 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 29.0929 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) | 29.0929 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) | 29.0929 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) | = 31.6228 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) | = 31.6228 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 15-hLO-2 (15-human lipoxygenase 2). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2312, AID2537, AID2702] | ChEMBL. | No reference |
| Potency (functional) | 31.6228 uM | PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 31.6228 uM | PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 35.4813 um | PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 35.4813 um | PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] | ChEMBL. | No reference |
| Potency (functional) | 35.4813 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] | ChEMBL. | No reference |
| Potency (functional) | 35.4813 uM | PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 37.6505 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 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) | = 39.8107 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 39.8107 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] | 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) | 50.1187 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) | 50.1187 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) | 56.2341 uM | PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) | 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.
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: CHEMBL1441981
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.