Compound Detail
CHEMBL4446656
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COc1ccc(C(=O)C2=C3OC(C)(C)[C@@H](CC=C(C)C)C[C@@]34C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C2=O)C4=O)cc1O
Basic Information
| ChEMBL ID | CHEMBL4446656 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GEMUMPJYCDKSDU-OAKZDBKWSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
616.8
MW (Da)
8.89
ALogP
6
HBA
1
HBD
89.9
PSA (Ų)
0.13
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone acetyltransferase p300 CHEMBL3784 | IC50 | 5.3 | 5.3 | 5000.0 | 2 |
| HeLa CHEMBL399 | IC50 | 4.96 | 4.96 | 10920.0 | 1 |
| HEL CHEMBL613888 | IC50 | 4.87 | 4.87 | 13420.0 | 1 |
| K562 CHEMBL385 | IC50 | 4.84 | 4.84 | 14500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone acetyltransferase p300 | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of P300 (unknown origin) | 31195169 |
| Histone acetyltransferase p300 | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of P300 (unknown origin) assessed as reduction in p53 acetylation | 31195169 |
| HeLa | IC50 | = | 10920.0 | nM | 4.96 | Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay | 30500683 |
| HEL | IC50 | = | 13420.0 | nM | 4.87 | Antiproliferative activity against HEL cells after 72 hrs by MTT assay | 30500683 |
| K562 | IC50 | = | 14500.0 | nM | 4.84 | Antiproliferative activity against human K562 cells after 72 hrs by MTT assay | 30500683 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31195169 | 10.1016/j.ejmech.2019.05.078 | Histone acetyltransferase p300 | 2 |
| 30500683 | 10.1016/j.ejmech.2018.11.046 | HEL | 1 |
| 30500683 | 10.1016/j.ejmech.2018.11.046 | K562 | 1 |
| 30500683 | 10.1016/j.ejmech.2018.11.046 | HeLa | 1 |
| 30500683 | 10.1016/j.ejmech.2018.11.046 | MCF7 | 1 |
| 30500683 | 10.1016/j.ejmech.2018.11.046 | A549 | 1 |
Data from ChEMBL 36 via Core Engine