Compound Detail
CHEMBL380413
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
CC(=O)O[C@@H]1C=C[C@@H](O)[C@@]2(CC(=O)O[C@@H]2/C=C(\C)CCC=C(C)C)C1
Basic Information
| ChEMBL ID | CHEMBL380413 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NKLDAIQKFGVGAV-ZXSMNVAJSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
348.4
MW (Da)
3.23
ALogP
5
HBA
1
HBD
72.8
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 5.48 | 5.48 | 3280.0 | 1 |
| A-375 CHEMBL613859 | IC50 | 5.14 | 5.14 | 7240.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.88 | 4.88 | 13300.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.74 | 4.74 | 18300.0 | 1 |
| Col2 CHEMBL614462 | IC50 | 4.34 | 4.34 | 46010.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.28 | 4.28 | 52560.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 3280.0 | nM | 5.48 | Cytotoxicity against human promyelocytic leukemia HL60 cell line | 16420055 |
| A-375 | IC50 | = | 7240.0 | nM | 5.14 | Cytotoxicity against human A375 cells assessed as cell growth inhibition after 4... | 30633861 |
| HCT-116 | IC50 | = | 13300.0 | nM | 4.88 | Cytotoxicity against human HCT116 cells assessed as cell growth inhibition after... | 30633861 |
| A549 | IC50 | = | 18300.0 | nM | 4.74 | Cytotoxicity against human A549 cells assessed as cell growth inhibition after 4... | 30633861 |
| Col2 | IC50 | = | 46010.0 | nM | 4.34 | Cytotoxicity against human colon carcinoma Col2 cell line | 16420055 |
| MCF7 | IC50 | = | 52560.0 | nM | 4.28 | Cytotoxicity against human breast carcinoma MCF7 cell line | 16420055 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16420055 | 10.1021/jm0509492 | KB | 1 |
| 16420055 | 10.1021/jm0509492 | Lu1 | 1 |
| 16420055 | 10.1021/jm0509492 | Col2 | 1 |
| 16420055 | 10.1021/jm0509492 | LNCaP | 1 |
| 16420055 | 10.1021/jm0509492 | MCF7 | 1 |
| 16420055 | 10.1021/jm0509492 | HL-60 | 1 |
| 30633861 | 10.1021/acs.jmedchem.8b01742 | A549 | 1 |
| 30633861 | 10.1021/acs.jmedchem.8b01742 | A-375 | 1 |
| 30633861 | 10.1021/acs.jmedchem.8b01742 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine