Compound Detail
CHEMBL5177065
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C=CCC(O)(CC=C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C=C4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL5177065 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LPLLZSOEZAVGBO-XHBYIXHHSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
498.8
MW (Da)
7.22
ALogP
3
HBA
3
HBD
60.7
PSA (Ų)
0.29
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL5169105 | EC50 | 6.41 | 6.4 | 390.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | EC50 | = | 390.0 | nM | 6.41 | Induction of HMGCR degradation in CHO-7 cells incubated for 16 hrs by immunoblot... | 36580745 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | EC50 | = | 410.0 | nM | 6.39 | Induction of degradation of hamster HMGCR (TM1-8)-GFP (1 to 346 residues) transf... | 35397399 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35397399 | 10.1016/j.ejmech.2022.114323 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 1 |
| 35397399 | 10.1016/j.ejmech.2022.114323 | ADMET | 1 |
| 36205223 | 10.1021/acs.jmedchem.2c01223 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 1 |
| 36580745 | 10.1016/j.bmc.2022.117145 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 1 |
Data from ChEMBL 36 via Core Engine