Detailed information for compound 1667874
Basic information
Technical information
- Name: Unnamed compound
- MW: 388.957 | Formula: C20H25ClN4S
-
H donors: 3
H acceptors: 0
LogP: 4.86
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: CNC1CCCC(C1)c1c[nH]c2c1cc(cc2)NC(=N)c1cccs1.Cl
- InChi: 1S/C20H24N4S.ClH/c1-22-14-5-2-4-13(10-14)17-12-23-18-8-7-15(11-16(17)18)24-20(21)19-6-3-9-25-19;/h3,6-9,11-14,22-23H,2,4-5,10H2,1H3,(H2,21,24);1H
- InChiKey: DZWCPJPFRNJGMB-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 | solute carrier family 6 (neurotransmitter transporter), member 2 | Starlite/ChEMBL | References |
| Homo sapiens | nitric oxide synthase 1 (neuronal) | Starlite/ChEMBL | References |
| Homo sapiens | cytochrome P450, family 2, subfamily D, polypeptide 6 | Starlite/ChEMBL | References |
| Homo sapiens | nitric oxide synthase 2, inducible | 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 2, subfamily D, polypeptide 6 | 497 aa | 425 aa | 32.0 % |
| Brugia malayi | Sodium:neurotransmitter symporter family protein | solute carrier family 6 (neurotransmitter transporter), member 2 | 617 aa | 638 aa | 32.5 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Loa Loa (eye worm) | norepinephrine transporter | 0.0109 | 1 | 1 |
| Toxoplasma gondii | flavodoxin domain-containing protein | 0.0045 | 0.1395 | 0.5 |
| Trypanosoma cruzi | p450 reductase, putative | 0.0091 | 0.7578 | 1 |
| Mycobacterium ulcerans | formate dehydrogenase H FdhF | 0.0091 | 0.7578 | 0.5 |
| Entamoeba histolytica | type A flavoprotein, putative | 0.0035 | 0 | 0.5 |
| Echinococcus granulosus | NADPH cytochrome P450 reductase | 0.0091 | 0.7578 | 0.6596 |
| Brugia malayi | FAD binding domain containing protein | 0.0091 | 0.7578 | 0.7578 |
| Trypanosoma brucei | NADPH--cytochrome P450 reductase, putative | 0.0091 | 0.7578 | 1 |
| Leishmania major | NADPH-cytochrome p450 reductase-like protein | 0.0091 | 0.7578 | 1 |
| Schistosoma mansoni | 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase | 0.0056 | 0.2883 | 0.173 |
| Treponema pallidum | sodium- and chloride- dependent transporter | 0.0109 | 1 | 1 |
| Trypanosoma brucei | NADPH-dependent diflavin oxidoreductase 1 | 0.0091 | 0.7578 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0109 | 1 | 1 |
| Trypanosoma cruzi | cytochrome P450 reductase, putative | 0.0091 | 0.7578 | 1 |
| Trypanosoma cruzi | cytochrome P450 reductase, putative | 0.0091 | 0.7578 | 1 |
| Loa Loa (eye worm) | FAD binding domain-containing protein | 0.0056 | 0.2883 | 0.2883 |
| Schistosoma mansoni | sodium/chloride dependent transporter | 0.0109 | 1 | 1 |
| Schistosoma mansoni | cytochrome P450 reductase | 0.0091 | 0.7578 | 0.7185 |
| Onchocerca volvulus | 0.0109 | 1 | 0.5 | |
| Schistosoma mansoni | NADPH flavin oxidoreductase | 0.0046 | 0.1488 | 0.0108 |
| Entamoeba histolytica | type A flavoprotein, putative | 0.0035 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0109 | 1 | 1 |
| Loa Loa (eye worm) | serotonin transporter b | 0.0109 | 1 | 1 |
| Entamoeba histolytica | type A flavoprotein, putative | 0.0035 | 0 | 0.5 |
| Echinococcus multilocularis | NADPH dependent diflavin oxidoreductase 1 | 0.0091 | 0.7578 | 0.6596 |
| Giardia lamblia | Hypothetical protein | 0.0081 | 0.6183 | 0.5 |
| Trypanosoma brucei | NADPH--cytochrome P450 reductase, putative | 0.0091 | 0.7578 | 1 |
| Entamoeba histolytica | type A flavoprotein, putative | 0.0035 | 0 | 0.5 |
| Brugia malayi | FAD binding domain containing protein | 0.0056 | 0.2883 | 0.2883 |
| Echinococcus granulosus | NADPH dependent diflavin oxidoreductase 1 | 0.0091 | 0.7578 | 0.6596 |
| Trichomonas vaginalis | sulfite reductase, putative | 0.0091 | 0.7578 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0091 | 0.7578 | 0.7578 |
| Echinococcus multilocularis | serotonin transporter | 0.0109 | 1 | 1 |
| Plasmodium vivax | flavodoxin domain containing protein | 0.0081 | 0.6183 | 0.8159 |
| Plasmodium falciparum | nitric oxide synthase, putative | 0.0091 | 0.7578 | 1 |
| Schistosoma mansoni | norepinephrine/norepinephrine transporter | 0.0109 | 1 | 1 |
| Loa Loa (eye worm) | solute carrier family 6 member 4 | 0.0109 | 1 | 1 |
| Giardia lamblia | Nitric oxide synthase, inducible | 0.0081 | 0.6183 | 0.5 |
| Chlamydia trachomatis | sulfite reductase | 0.0056 | 0.2883 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0109 | 1 | 1 |
| Echinococcus multilocularis | NADPH cytochrome P450 reductase | 0.0091 | 0.7578 | 0.6596 |
| Loa Loa (eye worm) | FAD binding domain-containing protein | 0.0091 | 0.7578 | 0.7578 |
| Trichomonas vaginalis | NADPH fad oxidoreductase, putative | 0.0081 | 0.6183 | 0.8159 |
| Echinococcus granulosus | serotonin transporter | 0.0109 | 1 | 1 |
| Leishmania major | cytochrome P450 reductase, putative | 0.0081 | 0.6183 | 0.8159 |
| Brugia malayi | flavodoxin family protein | 0.0091 | 0.7578 | 0.7578 |
| Leishmania major | p450 reductase, putative | 0.0091 | 0.7578 | 1 |
| Plasmodium vivax | NADPH-cytochrome p450 reductase, putative | 0.0091 | 0.7578 | 1 |
| Trypanosoma brucei | NADPH-cytochrome p450 reductase, putative | 0.0091 | 0.7578 | 1 |
| Entamoeba histolytica | type A flavoprotein, putative | 0.0035 | 0 | 0.5 |
| Toxoplasma gondii | flavodoxin domain-containing protein | 0.0045 | 0.1395 | 0.5 |
| Trypanosoma cruzi | NADPH-dependent FMN/FAD containing oxidoreductase, putative | 0.0091 | 0.7578 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (ADMET) | Inhibition of CYP2C9 | ChEMBL. | 22420844 | |
| IC50 (ADMET) | Inhibition of CYP1A2 | ChEMBL. | 22420844 | |
| IC50 (binding) | = 0.56 uM | Inhibition of human nNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubated for 15 mins with compound measured after 45 mins by scintillation counting | ChEMBL. | 22420844 |
| IC50 (binding) | = 1 uM | Displacement of [3H]nisoxetine from human NET expressed in CHO cells after 120 mins by scintillation counting | ChEMBL. | 22420844 |
| IC50 (binding) | = 1.37 uM | Inhibition of human nNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubated for 15 mins with compound measured after 45 mins by scintillation counting | ChEMBL. | 22420844 |
| IC50 (ADMET) | = 5.14 uM | Inhibition of CYP2D6 | ChEMBL. | 22420844 |
| IC50 (binding) | = 5.2 uM | Displacement of [3H]nisoxetine from human NET expressed in CHO cells after 120 mins by scintillation counting | ChEMBL. | 22420844 |
| IC50 (binding) | = 6.76 uM | Inhibition of human iNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubated for 15 mins with compound measured after 45 mins by scintillation counting | ChEMBL. | 22420844 |
| IC50 (binding) | = 33 uM | Displacement of [3H]astemizole from human Erg expressed in HEK293 cells after 75 mins | ChEMBL. | 22420844 |
| IC50 (binding) | = 49.3 uM | Inhibition of human eNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubated for 15 mins with compound measured after 45 mins by scintillation counting | ChEMBL. | 22420844 |
| IC50 (binding) | = 70 uM | Inhibition of human iNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubated for 15 mins with compound measured after 45 mins by scintillation counting | ChEMBL. | 22420844 |
| IC50 (binding) | = 75 uM | Inhibition of human eNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubated for 15 mins with compound measured after 45 mins by scintillation counting | ChEMBL. | 22420844 |
| IC50 (ADMET) | > 100 uM | Inhibition of CYP2C19 | ChEMBL. | 22420844 |
| IC50 (ADMET) | = 100 uM | Inhibition of CYP3A4 | ChEMBL. | 22420844 |
| Inhibition (binding) | = 53 % | Inhibition of mu opioid receptor at 10 uM | ChEMBL. | 22420844 |
| Inhibition (binding) | = 80 % | Inhibition of human muscarinic M1 receptor at 10 uM | ChEMBL. | 22420844 |
| Inhibition (binding) | = 87 % | Inhibition of human muscarinic M2 receptor at 10 uM | ChEMBL. | 22420844 |
| Inhibition (binding) | = 87 % | Inhibition of human muscarinic M5 receptor at 10 uM | ChEMBL. | 22420844 |
| Inhibition (binding) | = 88 % | Inhibition of human muscarinic M3 receptor at 10 uM | ChEMBL. | 22420844 |
| Inhibition (binding) | = 93 % | Inhibition of human muscarinic M4 receptor at 10 uM | ChEMBL. | 22420844 |
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: CHEMBL2036273
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.