Detailed information for compound 146537
Basic information
Technical information
- TDR Targets ID: 146537
- Name: 2-[3-methyl-2,4-dioxo-1-[2-oxo-2-(N-propan-2- ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3 -yl]-N-phenylacetamide
- MW: 574.669 | Formula: C35H34N4O4
-
H donors: 1
H acceptors: 4
LogP: 5.19
Rotable bonds: 10
Rule of 5 violations (Lipinski): 2 - SMILES: O=C(CC1(C)C(=O)N(CC(=O)N(c2ccccc2)C(C)C)c2c(N(C1=O)c1ccccc1)cccc2)Nc1ccccc1
- InChi: 1S/C35H34N4O4/c1-25(2)38(27-17-9-5-10-18-27)32(41)24-37-29-21-13-14-22-30(29)39(28-19-11-6-12-20-28)34(43)35(3,33(37)42)23-31(40)36-26-15-7-4-8-16-26/h4-22,25H,23-24H2,1-3H3,(H,36,40)
- InChiKey: GJGGQFHEPYGYPC-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 2-[1-[2-(N-isopropylanilino)-2-oxo-ethyl]-3-methyl-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-N-phenyl-acetamide
- 2-[1-[2-(N-isopropylanilino)-2-oxoethyl]-3-methyl-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-N-phenylacetamide
- 2-[3-methyl-2,4-dioxo-1-[2-oxo-2-[phenyl(propan-2-yl)amino]ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]-N-phenyl-ethanamide
- 2-[1-[2-(N-isopropylanilino)-2-keto-ethyl]-2,4-diketo-3-methyl-5-phenyl-1,5-benzodiazepin-3-yl]-N-phenyl-acetamide
- 2-[3-methyl-2,4-dioxo-1-[2-oxo-2-(phenyl-propan-2-ylamino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]-N-phenylacetamide
- 2-[1-[2-(isopropyl-phenyl-amino)-2-oxo-ethyl]-3-methyl-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-N-phenyl-acetamide
- 2-[1-[2-(isopropyl-phenylamino)-2-oxoethyl]-3-methyl-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-N-phenylacetamide
- 2-[1-[2-(isopropyl-phenyl-amino)-2-keto-ethyl]-2,4-diketo-3-methyl-5-phenyl-1,5-benzodiazepin-3-yl]-N-phenyl-acetamide
- 2-[3-methyl-2,4-dioxo-1-[2-oxo-2-(phenyl-propan-2-yl-amino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]-N-phenyl-ethanamide
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | cholecystokinin A receptor | Starlite/ChEMBL | References |
| Homo sapiens | cholecystokinin B receptor | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
| Species | Potential target | Known druggable target/s | Ortholog Group |
|---|---|---|---|
| Brugia malayi | sulfakinin receptor protein | Get druggable targets OG5_132882 | All targets in OG5_132882 |
| Brugia malayi | hypothetical protein | Get druggable targets OG5_132882 | All targets in OG5_132882 |
| Loa Loa (eye worm) | hypothetical protein | Get druggable targets OG5_132882 | All targets in OG5_132882 |
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Echinococcus granulosus | rhodopsin orphan GPCR | cholecystokinin A receptor | 428 aa | 373 aa | 19.6 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trypanosoma cruzi | Aminopeptidase M1, putative | 0.024 | 0 | 0.5 |
| Echinococcus granulosus | aminopeptidase N | 0.0816 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.052 | 0.4849 | 0.4849 |
| Loa Loa (eye worm) | hypothetical protein | 0.0732 | 0.8533 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0576 | 0.5828 | 0.683 |
| Trypanosoma brucei | metallo-peptidase, Clan MA(E) Family M1 | 0.024 | 0 | 0.5 |
| Brugia malayi | sulfakinin receptor protein | 0.052 | 0.4849 | 0.4849 |
| Mycobacterium ulcerans | aminopeptidase N PepN | 0.024 | 0 | 0.5 |
| Entamoeba histolytica | aminopeptidase, putative | 0.024 | 0 | 0.5 |
| Trypanosoma brucei | Aminopeptidase M1, putative | 0.024 | 0 | 0.5 |
| Leishmania major | aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 | 0.024 | 0 | 0.5 |
| Loa Loa (eye worm) | peptidase family M1 containing protein | 0.066 | 0.7295 | 0.8549 |
| Leishmania major | aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 | 0.024 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.052 | 0.4849 | 0.5683 |
| Schistosoma mansoni | aminopeptidase PILS (M01 family) | 0.024 | 0 | 0.5 |
| Trichomonas vaginalis | Clan MA, family M1, aminopeptidase N-like metallopeptidase | 0.024 | 0 | 0.5 |
| Trypanosoma brucei | Aminopeptidase M1, putative | 0.024 | 0 | 0.5 |
| Trypanosoma cruzi | aminopeptidase, putative | 0.024 | 0 | 0.5 |
| Onchocerca volvulus | 0.0816 | 1 | 1 | |
| Trichomonas vaginalis | Clan MA, family M1, aminopeptidase N-like metallopeptidase | 0.024 | 0 | 0.5 |
| Echinococcus multilocularis | aminopeptidase N | 0.0816 | 1 | 1 |
| Schistosoma mansoni | cytosol alanyl aminopeptidase (M01 family) | 0.024 | 0 | 0.5 |
| Trypanosoma cruzi | metallo-peptidase, clan MA(E), family M1, putative | 0.024 | 0 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (functional) | = 36 % | Compound tested in vivo for mouse gallbladder emptying at 1.0 microM/kg, po | ChEMBL. | 8709137 |
| Activity (functional) | = 36 % | Compound tested in vivo for mouse gallbladder emptying at 1.0 microM/kg, po | ChEMBL. | 8709137 |
| Activity (functional) | = 73 % | Compound tested in vivo for mouse gallbladder emptying at 0.1 microM/kg, ip | ChEMBL. | 8709137 |
| Activity (functional) | = 73 % | Compound tested in vivo for mouse gallbladder emptying at 10 microM/kg, po | ChEMBL. | 8709137 |
| Activity (functional) | = 73 % | Compound tested in vivo for mouse gallbladder emptying at 0.1 microM/kg, ip | ChEMBL. | 8709137 |
| Activity (functional) | = 73 % | Compound tested in vivo for mouse gallbladder emptying at 10 microM/kg, po | ChEMBL. | 8709137 |
| ED50 (functional) | = 190 nM | Compound was tested for agonist activity of isolated guinea pig gallblader by using functional assay | ChEMBL. | 8709093 |
| ED50 (functional) | = 30 nM kg-1 | Effective dose against mouse gall bladder emptying when administered intraperitoneally | ChEMBL. | 8709093 |
| ED50 (functional) | = 30 nM kg-1 | Effective dose against mouse gall bladder emptying when administered intraperitoneally | ChEMBL. | 8709093 |
| ED50 (functional) | = 1000 nM kg-1 | Effective dose against mouse gall bladder emptying when administered orally | ChEMBL. | 8709093 |
| ED50 (functional) | = 1000 nM kg-1 | Effective dose against mouse gall bladder emptying when administered orally | ChEMBL. | 8709093 |
| ED50 (functional) | = 0.2 uM | In vitro agonist activity against Cholecystokinin type A receptor isolated from guinea pig gall bladder. | ChEMBL. | 8709137 |
| ED50 (functional) | = 0.2 uM | In vitro agonist activity against Cholecystokinin type A receptor isolated from guinea pig gall bladder. | ChEMBL. | 8709137 |
| Empty (functional) | < 70 % | In vivo percent emptying of mouse gallbladder when administered intraperitoneally | ChEMBL. | 8709093 |
| Empty (functional) | < 70 % | In vivo percent emptying of mouse gallbladder when administered orally | ChEMBL. | 8709093 |
| Empty (functional) | < 70 % | In vivo percent emptying of mouse gallbladder when administered intraperitoneally | ChEMBL. | 8709093 |
| Empty (functional) | < 70 % | In vivo percent emptying of mouse gallbladder when administered orally | ChEMBL. | 8709093 |
| IC50 (binding) | = -7.12 | Binding affinity of the compound against human Cholecystokinin type A receptor | ChEMBL. | 8709093 |
| IC50 (binding) | = -7.12 | Binding affinity against human Cholecystokinin type A receptor in membrane prepration isolated from CHO-K1 cells stably transfected with cDNA of human CCK-A using [125I]-Bolton-Hunter CCK-8 as radioligand | ChEMBL. | 8709137 |
| IC50 (binding) | = -5.08 | Binding affinity of the compound against human Cholecystokinin type B receptor | ChEMBL. | 8709093 |
| IC50 (binding) | = -5.08 | Binding affinity against human Cholecystokinin type B receptor in CHO-K1 cells using [125I]-Bolton-Hunter CCK-8 as radioligand | ChEMBL. | 8709137 |
| Log IC50 (binding) | = 5.08 | Binding affinity of the compound against human Cholecystokinin type B receptor | ChEMBL. | 8709093 |
| Log IC50 (binding) | = 5.08 | Binding affinity against human Cholecystokinin type B receptor in CHO-K1 cells using [125I]-Bolton-Hunter CCK-8 as radioligand | ChEMBL. | 8709137 |
| Log IC50 (binding) | = 7.12 | Binding affinity of the compound against human Cholecystokinin type A receptor | ChEMBL. | 8709093 |
| Log IC50 (binding) | = 7.12 | Binding affinity against human Cholecystokinin type A receptor in membrane prepration isolated from CHO-K1 cells stably transfected with cDNA of human CCK-A using [125I]-Bolton-Hunter CCK-8 as radioligand | ChEMBL. | 8709137 |
| Max (functional) | = 80 % | Relative efficacy as determined maximal contraction was observed at 30 microM standardized to CCK-8 | ChEMBL. | 8709093 |
| Ratio (binding) | = 110 | Selectivity ratio between IC50 values of CCK-A and CCK-B | ChEMBL. | 8709093 |
| Ratio (binding) | = 110 | Selectivity ratio of IC50 of CCK-B to IC50 of CCK-A | ChEMBL. | 8709137 |
| Ratio (binding) | = 110 | Selectivity ratio between IC50 values of CCK-A and CCK-B | ChEMBL. | 8709093 |
| Ratio (binding) | = 110 | Selectivity ratio of IC50 of CCK-B to IC50 of CCK-A | ChEMBL. | 8709137 |
| RE (functional) | = 0.7 | Relative efficacy of the compound determined by the maximal contraction observed at 30 microM ,standardized to CCK-8 | ChEMBL. | 8709137 |
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: CHEMBL88239
- PubChem: 10031013
Bibliographic References
2 literature references were collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.