Compound Detail
CHEMBL3971241
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CCCOC1C[C@@H](OC(=O)c2cccnc2)C[C@H](/C=C/c2c(-c3ccc(F)cc3)nc(N(C)S(C)(=O)=O)nc2C(C)C)O1
Basic Information
| ChEMBL ID | CHEMBL3971241 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OFSINOWHTJMWNB-BOKHLOBLSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
612.7
MW (Da)
5.37
ALogP
9
HBA
0
HBD
120.8
PSA (Ų)
0.26
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL402 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | IC50 | = | 8.0 | nM | 8.1 | Reductase Assay : The following procedure was followed using a HMG-CoA Reductase... | - |
Data from ChEMBL 36 via Core Engine