Compound Detail
CHEMBL3800631
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C=C1CC[C@H]2[C@H]3[C@](C)(CC4=CC(=O)C=C[C@@]42O)[C@@H](C)CC[C@]13C
Basic Information
| ChEMBL ID | CHEMBL3800631 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QGSVHKRYOTXHNO-QUMDQDFZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
312.4
MW (Da)
4.21
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.68
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 25000.0 | nM | 4.6 | Cytotoxicity against human NCI-H929 cells after 48 hrs by MTS assay | 26863083 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26863083 | 10.1021/acs.jnatprod.5b01079 | NON-PROTEIN TARGET | 1 |
| 26863083 | 10.1021/acs.jnatprod.5b01079 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine