Compound Detail
CHEMBL1774404
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CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@H]3[C@H]3COC(=O)C3)[C@@]21C
Basic Information
| ChEMBL ID | CHEMBL1774404 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LXNMRBHGHQWYSQ-PLNCUQKMSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
454.6
MW (Da)
5.04
ALogP
5
HBA
0
HBD
69.7
PSA (Ų)
0.43
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| SW480 CHEMBL612544 | IC50 | 4.95 | 4.95 | 11200.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.61 | 4.61 | 24400.0 | 1 |
| RKO CHEMBL614879 | IC50 | 4.58 | 4.58 | 26400.0 | 1 |
| HEK293 CHEMBL614818 | IC50 | 4.51 | 4.51 | 31200.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.5 | 4.5 | 31700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta | IC50 | = | 3000.0 | nM | 5.52 | Activation of GSK-3beta in HEK293 cells assessed as suppression of TCF/beta-cate... | 25905468 |
| SW480 | IC50 | = | 11200.0 | nM | 4.95 | Cytotoxicity against Wnt-independent human SW480 cells assessed as cell viabilit... | 25905468 |
| HCT-116 | IC50 | = | 24400.0 | nM | 4.61 | Cytotoxicity against Wnt-dependent human HCT116 cells assessed as cell viability... | 25905468 |
| RKO | IC50 | = | 26400.0 | nM | 4.58 | Cytotoxicity against Wnt-independent human RKO cells assessed as cell viability ... | 25905468 |
| HEK293 | IC50 | = | 31200.0 | nM | 4.51 | Cytotoxicity against HEK293 cells assessed as cell viability after 24 hrs by flu... | 25905468 |
| NON-PROTEIN TARGET | IC50 | = | 31700.0 | nM | 4.5 | Cytotoxicity against Wnt-dependent human DLD1 cells assessed as cell viability a... | 25905468 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25905468 | 10.1021/acs.jnatprod.5b00153 | Glycogen synthase kinase-3 beta | 3 |
| 21381696 | 10.1021/np100783k | NON-PROTEIN TARGET | 2 |
| 25905468 | 10.1021/acs.jnatprod.5b00153 | HEK293 | 2 |
| 21381696 | 10.1021/np100783k | HL-60 | 1 |
| 21381696 | 10.1021/np100783k | A549 | 1 |
| 21381696 | 10.1021/np100783k | SK-BR-3 | 1 |
| 25905468 | 10.1021/acs.jnatprod.5b00153 | HEK-293T | 1 |
| 25905468 | 10.1021/acs.jnatprod.5b00153 | RKO | 1 |
| 25905468 | 10.1021/acs.jnatprod.5b00153 | SW480 | 1 |
| 25905468 | 10.1021/acs.jnatprod.5b00153 | HCT-116 | 1 |
| 25905468 | 10.1021/acs.jnatprod.5b00153 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine