Compound Detail
CHEMBL1910843
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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)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL1910843 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WJMMBVSOQPALFO-DLQTVUGOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
634.9
MW (Da)
3.46
ALogP
9
HBA
6
HBD
156.9
PSA (Ų)
0.20
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tissue factor CHEMBL4081 | IC50 | 9.55 | 9.55 | 0.3 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.04 | 5.04 | 9100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tissue factor | IC50 | = | 0.28 | nM | 9.55 | Inhibition of LPS-induced tissue factor procoagulant activity in human THP1 cell... | 28109788 |
| Unchecked | IC50 | = | 9100.0 | nM | 5.04 | Inhibition of TNF-alpha-induced NFkappaB activation in human HepG2 cells after 1... | 21870831 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21870831 | 10.1021/np200382s | Unchecked | 3 |
| 21870831 | 10.1021/np200382s | HepG2 | 1 |
| 28109788 | 10.1016/j.bmcl.2016.12.066 | Tissue factor | 1 |
Data from ChEMBL 36 via Core Engine