Detailed information for compound 2019508
Basic information
Technical information
- Name: Unnamed compound
- MW: 373.855 | Formula: C19H21ClFN5
-
H donors: 1
H acceptors: 3
LogP: 3.46
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: Fc1cccc(c1)C[C@@H]1C[C@H]1NCCc1ccnc(n1)n1cncc1.Cl
- InChi: 1S/C19H20FN5.ClH/c20-16-3-1-2-14(11-16)10-15-12-18(15)22-6-4-17-5-7-23-19(24-17)25-9-8-21-13-25;/h1-3,5,7-9,11,13,15,18,22H,4,6,10,12H2;1H/t15-,18-;/m1./s1
- InChiKey: YUNJDRCKQFFCDE-KQKCUOLZSA-N
Network
Hover on a compound node to display the structore
Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Rattus norvegicus | Nitric-oxide synthase, brain | Starlite/ChEMBL | References |
| Mus musculus | nitric oxide synthase 2, inducible | Starlite/ChEMBL | References |
| Bos taurus | Nitric-oxide synthase, endothelial | Starlite/ChEMBL | References |
| Homo sapiens | nitric oxide synthase 1 (neuronal) | Starlite/ChEMBL | References |
| Homo sapiens | cytochrome P450, family 3, subfamily A, polypeptide 4 | Starlite/ChEMBL | 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 |
|---|---|---|---|---|---|
| Brugia malayi | cytochrome P450 | cytochrome P450, family 3, subfamily A, polypeptide 4 | 502 aa | 492 aa | 24.2 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trypanosoma brucei | NADPH--cytochrome P450 reductase, putative | 0.0118 | 1 | 1 |
| Schistosoma mansoni | NADPH flavin oxidoreductase | 0.006 | 0.4326 | 0.0151 |
| Chlamydia trachomatis | sulfite reductase | 0.0073 | 0.5626 | 0.5 |
| Echinococcus granulosus | NADPH cytochrome P450 reductase | 0.0118 | 1 | 1 |
| Entamoeba histolytica | type A flavoprotein, putative | 0.0045 | 0.2939 | 0.5 |
| Trypanosoma cruzi | cytochrome P450 reductase, putative | 0.0118 | 1 | 1 |
| Trypanosoma cruzi | p450 reductase, putative | 0.0118 | 1 | 1 |
| Trypanosoma cruzi | cytochrome P450 reductase, putative | 0.0118 | 1 | 1 |
| Toxoplasma gondii | flavodoxin domain-containing protein | 0.0059 | 0.4239 | 0.5 |
| Brugia malayi | FAD binding domain containing protein | 0.0118 | 1 | 1 |
| Entamoeba histolytica | type A flavoprotein, putative | 0.0045 | 0.2939 | 0.5 |
| Loa Loa (eye worm) | FAD binding domain-containing protein | 0.0118 | 1 | 1 |
| Trichomonas vaginalis | sulfite reductase, putative | 0.0118 | 1 | 1 |
| Entamoeba histolytica | type A flavoprotein, putative | 0.0045 | 0.2939 | 0.5 |
| Giardia lamblia | Nitric oxide synthase, inducible | 0.0105 | 0.87 | 0.5 |
| Plasmodium vivax | flavodoxin domain containing protein | 0.0105 | 0.87 | 0.8159 |
| Loa Loa (eye worm) | hypothetical protein | 0.0118 | 1 | 1 |
| Leishmania major | cytochrome P450 reductase, putative | 0.0105 | 0.87 | 0.87 |
| Trypanosoma cruzi | NADPH--cytochrome P450 reductase, putative | 0.0045 | 0.2939 | 0.2939 |
| Loa Loa (eye worm) | FAD binding domain-containing protein | 0.0073 | 0.5626 | 0.5626 |
| Schistosoma mansoni | cytochrome P450 reductase | 0.0118 | 1 | 1 |
| Trypanosoma brucei | NADPH-dependent diflavin oxidoreductase 1 | 0.0118 | 1 | 1 |
| Echinococcus multilocularis | NADPH dependent diflavin oxidoreductase 1 | 0.0118 | 1 | 1 |
| Leishmania major | hypothetical protein, conserved | 0.0045 | 0.2939 | 0.2939 |
| Echinococcus granulosus | NADPH dependent diflavin oxidoreductase 1 | 0.0118 | 1 | 1 |
| Echinococcus multilocularis | NADPH cytochrome P450 reductase | 0.0118 | 1 | 1 |
| Trypanosoma brucei | S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative | 0.0045 | 0.2939 | 0.2939 |
| Leishmania major | p450 reductase, putative | 0.0118 | 1 | 1 |
| Loa Loa (eye worm) | flavodoxin family protein | 0.0045 | 0.2939 | 0.2939 |
| Brugia malayi | flavodoxin family protein | 0.0045 | 0.2939 | 0.2939 |
| Plasmodium falciparum | nitric oxide synthase, putative | 0.0118 | 1 | 1 |
| Entamoeba histolytica | type A flavoprotein, putative | 0.0045 | 0.2939 | 0.5 |
| Leishmania major | NADPH-cytochrome p450 reductase-like protein | 0.0118 | 1 | 1 |
| Trypanosoma cruzi | NADPH-dependent FMN/FAD containing oxidoreductase, putative | 0.0118 | 1 | 1 |
| Entamoeba histolytica | type A flavoprotein, putative | 0.0045 | 0.2939 | 0.5 |
| Brugia malayi | FAD binding domain containing protein | 0.0073 | 0.5626 | 0.5626 |
| Trypanosoma cruzi | Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative | 0.0045 | 0.2939 | 0.2939 |
| Schistosoma mansoni | 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase | 0.0073 | 0.5626 | 0.2407 |
| Toxoplasma gondii | flavodoxin domain-containing protein | 0.0059 | 0.4239 | 0.5 |
| Treponema pallidum | flavodoxin | 0.0045 | 0.2939 | 0.5 |
| Mycobacterium ulcerans | formate dehydrogenase H FdhF | 0.0118 | 1 | 1 |
| Trypanosoma brucei | NADPH-cytochrome p450 reductase, putative | 0.0118 | 1 | 1 |
| Plasmodium vivax | NADPH-cytochrome p450 reductase, putative | 0.0118 | 1 | 1 |
| Trypanosoma cruzi | Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative | 0.0045 | 0.2939 | 0.2939 |
| Trypanosoma brucei | NADPH--cytochrome P450 reductase, putative | 0.0118 | 1 | 1 |
| Giardia lamblia | Hypothetical protein | 0.0105 | 0.87 | 0.5 |
| Trichomonas vaginalis | NADPH fad oxidoreductase, putative | 0.0105 | 0.87 | 0.8159 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (ADMET) | = 0.3 uM | Inhibition of human CYP3A4 using 7-benzyloxy-4-(trifluoromethyl)coumarin as substrate assessed as formation of 7-hydroxy-4-trifluoromethylcoumarin incubated for 2 mins prior to NADPH addition by fluorimetric assay | ChEMBL. | 25489882 |
| Ki (binding) | = 0.018 uM | Binding affinity to recombinant rat neuronal NOS overexpressed in Escherichia coli assessed as production of nitric oxide from L-arginine measured for 5 mins by oxyhemoglobin NO capture assay | ChEMBL. | 25489882 |
| Ki (binding) | = 0.137 uM | Binding affinity to recombinant human neuronal NOS overexpressed in Escherichia coli assessed as production of nitric oxide from L-arginine measured for 5 mins by oxyhemoglobin NO capture assay | ChEMBL. | 25489882 |
| Ki (binding) | = 2.14 uM | Binding affinity to recombinant mouse macrophage inducible NOS overexpressed in Escherichia coli assessed as production of nitric oxide from L-arginine measured for 5 mins by oxyhemoglobin NO capture assay | ChEMBL. | 25489882 |
| Ki (binding) | = 10.32 uM | Binding affinity to recombinant bovine endothelial NOS overexpressed in Escherichia coli assessed as production of nitric oxide from L-arginine measured for 5 mins by oxyhemoglobin NO capture assay | ChEMBL. | 25489882 |
Phenotypes
Whole-cell/tissue/organism interactions
We have no records of whole-cell/tissue assays done with this compound
What does this mean?
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: CHEMBL3407822
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.