Compound Detail
CHEMBL510111
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CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL510111 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KMKFOIBUKYMVRJ-YHFBEQRYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
618.9
MW (Da)
4.49
ALogP
8
HBA
5
HBD
136.7
PSA (Ų)
0.23
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tissue factor CHEMBL4081 | IC50 | 10.46 | 10.46 | 0.0 | 1 |
| Neutrophil CHEMBL613710 | IC50 | 5.02 | 5.02 | 9640.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.12 | 4.12 | 75000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tissue factor | IC50 | = | 0.035 | nM | 10.46 | Inhibition of LPS-induced tissue factor procoagulant activity in human THP1 cell... | 28109788 |
| Neutrophil | IC50 | = | 9640.0 | nM | 5.02 | Inhibition of fMLP/CB-activated human neutrophil degranulation assessed as inhib... | 21417387 |
| Unchecked | IC50 | = | 75000.0 | nM | 4.12 | Inhibition of yeast alpha-glucosidase assessed as p-nitrophenol release after 20... | 21417387 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21417387 | 10.1021/np100851s | Neutrophil | 2 |
| 30808589 | 10.1016/j.bmcl.2019.02.022 | RAW264.7 | 2 |
| 18517260 | 10.1021/jm8000949 | Glycogen phosphorylase, muscle form | 1 |
| 21417387 | 10.1021/np100851s | A549 | 1 |
| 21417387 | 10.1021/np100851s | HCT-8 | 1 |
| 21417387 | 10.1021/np100851s | KB | 1 |
| 21417387 | 10.1021/np100851s | DU-145 | 1 |
| 21417387 | 10.1021/np100851s | Unchecked | 1 |
| 28109788 | 10.1016/j.bmcl.2016.12.066 | Tissue factor | 1 |
Data from ChEMBL 36 via Core Engine