Compound Detail
CHEMBL292578
PRISTIMEROL DIACETATE Enter ChEMBL ID:
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COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CCc5c(cc(OC(C)=O)c(OC(C)=O)c5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL292578 |
| Name | PRISTIMEROL DIACETATE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VYYRGVRXCDJOGG-SAQIBKBSSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
550.7
MW (Da)
7.17
ALogP
6
HBA
0
HBD
78.9
PSA (Ų)
0.23
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Homo sapiens CHEMBL372 | IC50 | 7.1 | 7.1 | 80.0 | 3 |
| Caspase-1 CHEMBL4801 | IC50 | 7.1 | 7.1 | 79.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 7.1 | 7.1 | 79.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Homo sapiens | IC50 | = | 80.0 | nM | 7.1 | Inhibitory activity against LPS-stimulated IL-1 beta release from human monocyte... | 9934491 |
| Homo sapiens | IC50 | = | 80.0 | nM | 7.1 | Inhibition of IL1-beta release stimulated with LPS in human monocytes | 10091704 |
| ADMET | IC50 | = | 79.0 | nM | 7.1 | Inhibitory activity against LPS-stimulated 1L-1beta release by cultured human mo... | 9873452 |
| Homo sapiens | IC50 | = | 80.0 | nM | 7.1 | Compound was evaluated for inhibition of Interleukin (IL1-beta) release in human... | 9873630 |
| Caspase-1 | IC50 | = | 79.0 | nM | 7.1 | Inhibition of Interleukin-1beta-converting enzyme (unknown origin) | 37857145 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9934491 | 10.1016/s0960-894x(98)00671-4 | Homo sapiens | 1 |
| 10091704 | 10.1016/s0960-894x(99)00023-2 | Homo sapiens | 1 |
| 9873452 | 10.1016/s0960-894x(98)00331-x | ADMET | 1 |
| 9873630 | 10.1016/s0960-894x(98)00521-6 | Homo sapiens | 1 |
| 23571415 | 10.1124/mol.112.084152 | Solute carrier organic anion transporter family member 1B1 | 1 |
| 23571415 | 10.1124/mol.112.084152 | Solute carrier organic anion transporter family member 1B3 | 1 |
| 37857145 | 10.1016/j.ejmech.2023.115861 | Caspase-1 | 1 |
Data from ChEMBL 36 via Core Engine