Compound Detail
CHEMBL1689356
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Basic Information
| ChEMBL ID | CHEMBL1689356 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VSOXJMQZOPRPGI-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
254.3
MW (Da)
2.48
ALogP
5
HBA
1
HBD
63.1
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.7
EC50 2 meas. best 6.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Palmitoleoyl-protein carboxylesterase NOTUM CHEMBL3714531 | IC50 | 8.24 | 8.24 | 5.8 | 1 |
| Palmitoleoyl-protein carboxylesterase NOTUM CHEMBL3714531 | EC50 | 6.24 | 6.24 | 570.0 | 1 |
| Palmitoleoyl-protein carboxylesterase NOTUM CHEMBL3758064 | EC50 | 5.99 | 5.99 | 1020.0 | 1 |
| Casein kinase II CHEMBL2095191 | IC50 | 4.75 | 4.75 | 17750.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 2.0 | nM | 8.7 | Inhibition of human/mouse notum pectinacetylesterase using OPTS as substrate by ... | 26897593 |
| Palmitoleoyl-protein carboxylesterase NOTUM | IC50 | = | 5.8 | nM | 8.24 | Inhibition of human His6-tagged NOTUM (81 to 451 residues) Cys330Ser mutant tran... | 31862412 |
| Palmitoleoyl-protein carboxylesterase NOTUM | EC50 | = | 570.0 | nM | 6.24 | Inhibition of human notum pectinacetylesterase expressed in 293F cells after 30 ... | 26897593 |
| Palmitoleoyl-protein carboxylesterase NOTUM | EC50 | = | 1020.0 | nM | 5.99 | Inhibition of mouse notum pectinacetylesterase expressed in 293F cells after 30 ... | 26897593 |
| Casein kinase II | IC50 | = | 17750.0 | nM | 4.75 | Inhibition of recombinant human CK2 activity assessed as [gamma-32P]ATP incorpor... | 21276643 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26897593 | 10.1016/j.bmcl.2016.02.021 | Palmitoleoyl-protein carboxylesterase NOTUM | 2 |
| 21276643 | 10.1016/j.ejmech.2010.12.025 | Casein kinase II | 1 |
| 26897593 | 10.1016/j.bmcl.2016.02.021 | Unchecked | 1 |
| 31862412 | 10.1016/j.bmcl.2019.126751 | Palmitoleoyl-protein carboxylesterase NOTUM | 1 |
Data from ChEMBL 36 via Core Engine