Compound Detail
CHEMBL1421818
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Basic Information
| ChEMBL ID | CHEMBL1421818 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IGBRCZHGFVMFCR-UHFFFAOYSA-N |
3
Targets
5
Activities
3
Assay Types
5
PK Parameters
3
Publications
0
Known Names
Molecular Properties
230.3
MW (Da)
3.21
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.82
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.44
IC50 2 meas. best 4.55
Ki 1 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Palmitoleoyl-protein carboxylesterase NOTUM CHEMBL3758064 | EC50 | 6.44 | 6.44 | 361.0 | 1 |
| Palmitoleoyl-protein carboxylesterase NOTUM CHEMBL3714531 | EC50 | 5.97 | 5.97 | 1060.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.1 | 5.1 | 8000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.55 | 4.535 | 28000.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 36385.82 | ng.hr.mL-1 | Mus musculus |
| CL | 2.4 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 64000.0 | nM | Mus musculus |
| F | 52.0 | % | Mus musculus |
| Vd | 0.57 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Palmitoleoyl-protein carboxylesterase NOTUM | EC50 | = | 361.0 | nM | 6.44 | Inhibition of mouse notum pectinacetylesterase expressed in 293F cells by TCF/LE... | 26821819 |
| Palmitoleoyl-protein carboxylesterase NOTUM | EC50 | = | 1060.0 | nM | 5.97 | Inhibition of human notum pectinacetylesterase expressed in 293F cells by TCF/LE... | 26821819 |
| Unchecked | Ki | = | 8000.0 | nM | 5.1 | Displacement of BODIPY TMR-X-labeled P11 peptide from recombinant N-terminal dec... | 38340640 |
| Unchecked | IC50 | = | 28000.0 | nM | 4.55 | Inhibition of recombinant N-terminal deca-His/SUMO tagged RTA (1 to 267 residues... | 38340640 |
| Unchecked | IC50 | = | 30000.0 | nM | 4.52 | Displacement of BODIPY TMR-X-labeled P11 peptide from recombinant N-terminal dec... | 38340640 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38340640 | 10.1016/j.bmc.2024.117614 | Unchecked | 9 |
| 26821819 | 10.1016/j.bmcl.2016.01.038 | Mus musculus | 5 |
| 26821819 | 10.1016/j.bmcl.2016.01.038 | Palmitoleoyl-protein carboxylesterase NOTUM | 2 |
Data from ChEMBL 36 via Core Engine