Detailed information for compound 1934542
Basic information
Technical information
- Name: Unnamed compound
- MW: 467.541 | Formula: C23H25N5O4S
-
H donors: 1
H acceptors: 5
LogP: 2.35
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: COc1cccc(c1)CC(=O)N1Cc2c(C1)cc(cc2)S(=O)(=O)Nc1cnn(n1)C1CCC1
- InChi: 1S/C23H25N5O4S/c1-32-20-7-2-4-16(10-20)11-23(29)27-14-17-8-9-21(12-18(17)15-27)33(30,31)26-22-13-24-28(25-22)19-5-3-6-19/h2,4,7-10,12-13,19H,3,5-6,11,14-15H2,1H3,(H,25,26)
- InChiKey: GRXCLNMCJWKTAT-UHFFFAOYSA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | mannosyl (alpha-1,6-)-glycoprotein beta-1,2-N-acetylglucosaminyltransferase | Starlite/ChEMBL | References |
| Homo sapiens | mannosyl (alpha-1,3-)-glycoprotein beta-1,2-N-acetylglucosaminyltransferase | Starlite/ChEMBL | References |
| Homo sapiens | peroxisome proliferator-activated receptor gamma | Starlite/ChEMBL | References |
| Homo sapiens | mannosyl (beta-1,4-)-glycoprotein beta-1,4-N-acetylglucosaminyltransferase | 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 |
|---|---|---|---|---|---|
| Echinococcus granulosus | ecdysone induced protein 78C | peroxisome proliferator-activated receptor gamma | 477 aa | 447 aa | 28.2 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Loa Loa (eye worm) | hypothetical protein | 0.0131 | 0.2228 | 0.2228 |
| Loa Loa (eye worm) | hypothetical protein | 0.0131 | 0.2228 | 0.2228 |
| Schistosoma mansoni | beta-12-n-acetylglucosaminyltransferase II | 0.0433 | 1 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0133 | 0.2287 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0133 | 0.2287 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0133 | 0.2287 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0433 | 1 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0133 | 0.2287 | 1 |
| Echinococcus granulosus | alpha 16 mannosyl glycoprotein | 0.0433 | 1 | 1 |
| Brugia malayi | GNT-I family protein | 0.0131 | 0.2228 | 0.2228 |
| Toxoplasma gondii | hypothetical protein | 0.0052 | 0.0195 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0133 | 0.2287 | 1 |
| Echinococcus multilocularis | alpha 1,6 mannosyl glycoprotein | 0.0433 | 1 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0133 | 0.2287 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0133 | 0.2287 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0133 | 0.2287 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| CL (ADMET) | < 22 microL/min/mg | Intrinsic clearance in human liver microsomes | ChEMBL. | 26258602 |
| CL (ADMET) | = 1.4 ml/min.kg | Systemic clearance in mouse at 1 mg/kg, iv | ChEMBL. | 26258602 |
| IC50 (binding) | = 4.7 | Inhibition of MGAT2 (unknown origin) assessed as effect on incorporation of [1-14C]decanoyl moiety into DAG using [1-14C]decanoyl-CoA and 1-decanoyl-rac-glycerol as substrates | ChEMBL. | 26258602 |
| IC50 (binding) | = 4.83 | Inhibition of MGAT1 (unknown origin) assessed as effect on incorporation of [1-14C]decanoyl moiety into DAG using [1-14C]decanoyl-CoA and 2-oleoylglycerol as substrates | ChEMBL. | 26258602 |
| IC50 (binding) | = 6.69 | Inhibition of human MGAT3 expressed in HEK293 cells assessed as effect on incorporation of [1,3-14C] glycerol into TAG by TLC method in presence of DGAT1 inhibitor PF-04620110 and DGAT2 inhibitor PF-06424439 | ChEMBL. | 26258602 |
| IC50 (binding) | = 7 | Inhibition of MGAT3 (unknown origin) assessed effect on incorporation of [1-14C]decanoyl moiety into triacylglycerol using [1-14C]decanoyl-CoA and 1,2-didecanoyl-sn-glycerol as substrates pre-incubated for 30 mins before substrate addition | ChEMBL. | 26258602 |
| IC50 (binding) | = 92 nM | Inhibition of MGAT3 (unknown origin) assessed effect on incorporation of [1-14C]decanoyl moiety into triacylglycerol using [1-14C]decanoyl-CoA and 1,2-didecanoyl-sn-glycerol as substrates pre-incubated for 30 mins before substrate addition | ChEMBL. | 26258602 |
| IC50 (binding) | = 205 nM | Inhibition of human MGAT3 expressed in HEK293 cells assessed as effect on incorporation of [1,3-14C] glycerol into TAG by TLC method in presence of DGAT1 inhibitor PF-04620110 and DGAT2 inhibitor PF-06424439 | ChEMBL. | 26258602 |
| IC50 (binding) | = 4 uM | Inhibition of PPARgamma (unknown origin) | ChEMBL. | 26258602 |
| IC50 (binding) | = 14.9 uM | Inhibition of MGAT1 (unknown origin) assessed as effect on incorporation of [1-14C]decanoyl moiety into DAG using [1-14C]decanoyl-CoA and 2-oleoylglycerol as substrates | ChEMBL. | 26258602 |
| IC50 (binding) | = 19.8 uM | Inhibition of MGAT2 (unknown origin) assessed as effect on incorporation of [1-14C]decanoyl moiety into DAG using [1-14C]decanoyl-CoA and 1-decanoyl-rac-glycerol as substrates | ChEMBL. | 26258602 |
| IC50 (binding) | > 50 uM | Inhibition of DGAT1 (unknown origin) assessed as effect on incorporation of [1-14C]decanoyl moiety into TG using [1-14C]decanoyl-CoA and 1,2-didecanoyl-sn-glycerol as substrates | ChEMBL. | 26258602 |
| IC50 (binding) | > 100 uM | Inhibition of DGAT2 (unknown origin) using [1-14C]decanoyl-CoA and didecanoyl-sn-glycerol substrates incubated for 40 mins | ChEMBL. | 26258602 |
| Inhibition (ADMET) | Inhibition of human CYP2C8 | ChEMBL. | 26258602 | |
| Inhibition (ADMET) | Inhibition of human CYP3A4 | ChEMBL. | 26258602 | |
| Inhibition (ADMET) | Inhibition of human CYP2C9 | ChEMBL. | 26258602 | |
| Inhibition (ADMET) | Inhibition of human CYP1A2 | ChEMBL. | 26258602 | |
| Inhibition (ADMET) | Inhibition of human CYP2D6 | ChEMBL. | 26258602 |
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: CHEMBL3613709
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.