Compound Detail
CHEMBL3417318
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CCCCNC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL3417318 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FAPMCLDBUPZHLM-CDKFMWKUSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
505.7
MW (Da)
7.53
ALogP
3
HBA
2
HBD
66.4
PSA (Ų)
0.39
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.2 | 7.2 | 63.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.51 | 5.51 | 3070.0 | 1 |
| MGC-803 CHEMBL3706566 | IC50 | 5.45 | 5.45 | 3550.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.31 | 5.235 | 4900.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 63.0 | nM | 7.2 | Antiproliferative activity against Con A-induced BALB/c mouse T cell after 48 hr... | 32822186 |
| HepG2 | IC50 | = | 3070.0 | nM | 5.51 | Anticancer activity against human HepG2 cells assessed as cell survival after 48... | 25812966 |
| MGC-803 | IC50 | = | 3550.0 | nM | 5.45 | Anticancer activity against human MGC803 cells assessed as cell survival after 4... | 25812966 |
| NON-PROTEIN TARGET | IC50 | = | 4900.0 | nM | 5.31 | Anticancer activity against human SGC7901 cells assessed as cell survival after ... | 25812966 |
| NON-PROTEIN TARGET | IC50 | = | 6880.0 | nM | 5.16 | Anticancer activity against human SMMC7721 cells assessed as cell survival after... | 25812966 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32822186 | 10.1021/acs.jnatprod.0c00067 | Unchecked | 3 |
| 25812966 | 10.1016/j.ejmech.2015.03.039 | NON-PROTEIN TARGET | 2 |
| 25812966 | 10.1016/j.ejmech.2015.03.039 | MGC-803 | 1 |
| 25812966 | 10.1016/j.ejmech.2015.03.039 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine