Compound Detail
CHEMBL5188312
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CCC(O)(CC)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)c5c(ncn5C(C)=O)C[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL5188312 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IBULKSSJWYOFBQ-PRIFARSNSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
508.8
MW (Da)
7.74
ALogP
4
HBA
1
HBD
55.1
PSA (Ų)
0.40
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL5169105 | EC50 | 6.2 | 6.2 | 630.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | EC50 | = | 630.0 | nM | 6.2 | 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 |
Data from ChEMBL 36 via Core Engine