Compound Detail
CHEMBL5273024
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C/C(=C\[C@@H]1C[C@@](O)([C@@H]2CC[C@]34C[C@]23C=C[C@@H]2[C@@]3(C)CC=C(/C=C/c5ccccc5)C(C)(C)[C@@H]3CC(=O)[C@]24C)C(=O)O1)CO
Basic Information
| ChEMBL ID | CHEMBL5273024 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WBBMJMWESAOQMJ-FFFPXHQVSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
582.8
MW (Da)
6.62
ALogP
5
HBA
2
HBD
83.8
PSA (Ų)
0.30
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MIA PaCa-2 CHEMBL614725 | IC50 | 6.11 | 6.11 | 770.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MIA PaCa-2 | IC50 | = | 770.0 | nM | 6.11 | Cytotoxicity against human MIA PaCa-2 cells assessed as inhibition of cell growt... | 36583957 |
| HL-60 | IC50 | = | 1700.0 | nM | 5.77 | Cytotoxicity against human HL-60 cells assessed as inhibition of cell growth by ... | 36583957 |
| A549 | IC50 | = | 2200.0 | nM | 5.66 | Cytotoxicity against human A549 cells assessed as inhibition of cell growth by C... | 36583957 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36583957 | 10.1021/acs.jnatprod.2c00971 | HL-60 | 1 |
| 36583957 | 10.1021/acs.jnatprod.2c00971 | A549 | 1 |
| 36583957 | 10.1021/acs.jnatprod.2c00971 | MIA PaCa-2 | 1 |
Data from ChEMBL 36 via Core Engine