Compound Detail
CHEMBL4098446
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CC1(C)[C@H](O)CC[C@@]2(C)[C@@H]3CC[C@](C)([C@H](O)CO)C=C3CC[C@H]12
Basic Information
| ChEMBL ID | CHEMBL4098446 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NCAZLDCEJHFJDT-VFCLNGDNSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
322.5
MW (Da)
3.28
ALogP
3
HBA
3
HBD
60.7
PSA (Ų)
0.68
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 5.46 | 5.46 | 3450.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 3450.0 | nM | 5.46 | Antiinvasive activity in human MDA-MB-231 cells assessed as inhibition of EGF-in... | 28009521 |
| MDA-MB-231 | IC50 | = | 3450.0 | nM | 5.46 | Inhibition of EGF-induced invasion of human MDA-MB-231 cells by MTT assay | 28302401 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28009521 | 10.1021/acs.jnatprod.6b00150 | RAW264.7 | 1 |
| 28009521 | 10.1021/acs.jnatprod.6b00150 | MDA-MB-231 | 1 |
| 28302401 | 10.1016/j.bmcl.2017.02.051 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine