Compound Detail
CHEMBL4857828
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C[C@H]1[C@@H](OC(=O)c2ccccc2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
Basic Information
| ChEMBL ID | CHEMBL4857828 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IVNNTQUXZBPDJI-TVTIKPGJSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
388.5
MW (Da)
4.05
ALogP
6
HBA
0
HBD
63.2
PSA (Ų)
0.56
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 786-0 CHEMBL613102 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| HeLa CHEMBL399 | IC50 | 6.39 | 6.39 | 410.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 6.06 | 6.06 | 880.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
| Prostaglandin E synthase 2 CHEMBL4411 | IC50 | 5.23 | 5.23 | 5900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 786-0 | IC50 | = | 90.0 | nM | 7.05 | Anticancer activity against human 786-0 cells assessed as inhibition of cell pro... | 34399390 |
| HeLa | IC50 | = | 410.0 | nM | 6.39 | Anticancer activity against human HeLa cells assessed as inhibition of cell prol... | 34399390 |
| PC-3 | IC50 | = | 880.0 | nM | 6.06 | Anticancer activity against human PC-3 cells assessed as inhibition of cell prol... | 34399390 |
| HCT-116 | IC50 | = | 3900.0 | nM | 5.41 | Antiproliferative activity against human HCT-116 cells assessed as inhibition of... | 38287228 |
| Prostaglandin E synthase 2 | IC50 | = | 5900.0 | nM | 5.23 | Displacement of ART-P1 from heme-free recombinant mPGES-2 (unknown origin) asses... | 38287228 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38287228 | 10.1021/acs.jmedchem.3c01989 | Prostaglandin E synthase 2 | 4 |
| 34399390 | 10.1016/j.ejmech.2021.113754 | HeLa | 1 |
| 34399390 | 10.1016/j.ejmech.2021.113754 | PC-3 | 1 |
| 34399390 | 10.1016/j.ejmech.2021.113754 | Jurkat | 1 |
| 34399390 | 10.1016/j.ejmech.2021.113754 | 786-0 | 1 |
| 34399390 | 10.1016/j.ejmech.2021.113754 | MCF7 | 1 |
| 38287228 | 10.1021/acs.jmedchem.3c01989 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine