Detailed information for compound 928638
Basic information
Technical information
- Name: Unnamed compound
- MW: 400.823 | Formula: C19H20ClF3N2O2
-
H donors: 2
H acceptors: 2
LogP: 2.39
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: OC(=O)C(F)(F)F.Clc1ccccc1CN(c1ccccc1)CC1CNC1
- InChi: 1S/C17H19ClN2.C2HF3O2/c18-17-9-5-4-6-15(17)13-20(12-14-10-19-11-14)16-7-2-1-3-8-16;3-2(4,5)1(6)7/h1-9,14,19H,10-13H2;(H,6,7)
- InChiKey: ZRNXFPVASWCYKR-UHFFFAOYSA-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 |
|---|---|---|---|
| Homo sapiens | cytochrome P450, family 2, subfamily D, polypeptide 6 | Starlite/ChEMBL | References |
| Homo sapiens | cytochrome P450, family 2, subfamily C, polypeptide 19 | Starlite/ChEMBL | References |
| Homo sapiens | cytochrome P450, family 2, subfamily C, polypeptide 9 | Starlite/ChEMBL | References |
| Homo sapiens | cytochrome P450, family 3, subfamily A, polypeptide 4 | Starlite/ChEMBL | References |
| Homo sapiens | solute carrier family 6 (neurotransmitter transporter), member 3 | Starlite/ChEMBL | References |
| Homo sapiens | solute carrier family 6 (neurotransmitter transporter), member 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 | Sodium:neurotransmitter symporter family protein | solute carrier family 6 (neurotransmitter transporter), member 3 | 620 aa | 579 aa | 33.2 % |
| Brugia malayi | cytochrome P450 | cytochrome P450, family 2, subfamily D, polypeptide 6 | 497 aa | 425 aa | 32.0 % |
| 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 | cytochrome P450, family 3, subfamily A, polypeptide 4 | 502 aa | 492 aa | 24.2 % |
| Leishmania major | cytochrome p450-like protein | cytochrome P450, family 2, subfamily C, polypeptide 19 | 490 aa | 411 aa | 23.1 % |
| Brugia malayi | Sodium:neurotransmitter symporter family protein | solute carrier family 6 (neurotransmitter transporter), member 4 | 630 aa | 574 aa | 31.5 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Toxoplasma gondii | hypothetical protein | 0.0031 | 0 | 0.5 |
| Plasmodium vivax | amine transporter, putative | 0.0031 | 0 | 0.5 |
| Loa Loa (eye worm) | solute carrier family 6 member 4 | 0.0182 | 1 | 1 |
| Toxoplasma gondii | Sodium:neurotransmitter symporter family protein | 0.0031 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0182 | 1 | 1 |
| Onchocerca volvulus | 0.0182 | 1 | 1 | |
| Treponema pallidum | sodium- and chloride- dependent transporter | 0.0182 | 1 | 0.5 |
| Plasmodium vivax | hypothetical protein, conserved | 0.0031 | 0 | 0.5 |
| Plasmodium falciparum | amino acid transporter, putative | 0.0031 | 0 | 0.5 |
| Schistosoma mansoni | norepinephrine/norepinephrine transporter | 0.0182 | 1 | 1 |
| Brugia malayi | Cytochrome P450 family protein | 0.0063 | 0.2125 | 0.2125 |
| Toxoplasma gondii | hypothetical protein | 0.0031 | 0 | 0.5 |
| Echinococcus granulosus | serotonin transporter | 0.0182 | 1 | 1 |
| Loa Loa (eye worm) | cytochrome P450 family protein | 0.0063 | 0.2125 | 0.2125 |
| Loa Loa (eye worm) | hypothetical protein | 0.0182 | 1 | 1 |
| Plasmodium falciparum | transporter, putative | 0.0031 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0182 | 1 | 1 |
| Chlamydia trachomatis | Ssodium-dependent amino acid transporter | 0.0031 | 0 | 0.5 |
| Toxoplasma gondii | Sodium:neurotransmitter symporter family protein | 0.0031 | 0 | 0.5 |
| Schistosoma mansoni | sodium/chloride dependent transporter | 0.0182 | 1 | 1 |
| Toxoplasma gondii | Sodium:neurotransmitter symporter family protein | 0.0031 | 0 | 0.5 |
| Echinococcus multilocularis | serotonin transporter | 0.0182 | 1 | 1 |
| Loa Loa (eye worm) | norepinephrine transporter | 0.0182 | 1 | 1 |
| Loa Loa (eye worm) | serotonin transporter b | 0.0182 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 1.6 nM | Inhibition of human NET expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay | ChEMBL. | 25221656 |
| IC50 (binding) | = 5.2 nM | Inhibition of human SERT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay | ChEMBL. | 25221656 |
| IC50 (binding) | = 441 nM | Inhibition of human DAT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay | ChEMBL. | 25221656 |
| IC50 (ADMET) | = 0.12 uM | Inhibition of human recombinant CYP3A4 incubated for 5 mins by fluorescence assay | ChEMBL. | 25221656 |
| IC50 (ADMET) | = 0.36 uM | Inhibition of human recombinant CYP2C9 incubated for 5 mins by fluorescence assay | ChEMBL. | 25221656 |
| IC50 (ADMET) | = 1.88 uM | Inhibition of human recombinant CYP2D6 incubated for 5 mins by fluorescence assay | ChEMBL. | 25221656 |
| IC50 (ADMET) | = 5.4 uM | Inhibition of human recombinant CYP2C19 incubated for 5 mins by fluorescence assay | ChEMBL. | 25221656 |
| IC50 (ADMET) | = 52.7 uM | Inhibition of human recombinant CYP1A2 incubated for 5 mins by fluorescence assay | ChEMBL. | 25221656 |
| Stabilty (ADMET) | = 55 % | Stability in human liver microsomes assessed as parent compound remaining at 1 uM after 30 mins by LC/MS method | ChEMBL. | 25221656 |
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: CHEMBL3331508
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.