Compound Detail
CHEMBL3928791
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CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC=C4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL3928791 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LWYZMNCQAJFUNQ-PLQUYERXSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
440.7
MW (Da)
7.06
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.42
QED
1
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.92 | 4.91 | 11907.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 11907.0 | nM | 4.92 | Cytotoxicity against human A549 cells assessed as cell growth inhibition by MTT ... | 27913179 |
| NON-PROTEIN TARGET | IC50 | = | 12522.0 | nM | 4.9 | Cytotoxicity against human Hep3B cells assessed as cell growth inhibition by MTT... | 27913179 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27913179 | 10.1016/j.bmcl.2016.11.063 | NON-PROTEIN TARGET | 2 |
Data from ChEMBL 36 via Core Engine