Compound Detail
CHEMBL4066780
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C=C(C)[C@@H]1CC[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]12
Basic Information
| ChEMBL ID | CHEMBL4066780 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MWEWSPNXJWFDDQ-MZUIJEKJSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
634.9
MW (Da)
3.32
ALogP
9
HBA
6
HBD
156.9
PSA (Ų)
0.20
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 10.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tissue factor CHEMBL4081 | IC50 | 10.55 | 10.55 | 0.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tissue factor | IC50 | = | 0.028 | nM | 10.55 | Inhibition of LPS-induced tissue factor procoagulant activity in human THP1 cell... | 28109788 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28109788 | 10.1016/j.bmcl.2016.12.066 | Tissue factor | 1 |
Data from ChEMBL 36 via Core Engine