Compound Detail
CHEMBL4516760
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CC(C)=CC[C@H]1C[C@@]23C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(C(=O)c4ccc(S(C)(=O)=O)c(S(C)(=O)=O)c4)=C2OC1(C)C)C3=O
Basic Information
| ChEMBL ID | CHEMBL4516760 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NDTUOTZXXLACIW-HORMTTTCSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
727.0
MW (Da)
7.99
ALogP
8
HBA
0
HBD
128.7
PSA (Ų)
0.10
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 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 | 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 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31195169 | 10.1016/j.ejmech.2019.05.078 | Histone acetyltransferase p300 | 1 |
| 31195169 | 10.1016/j.ejmech.2019.05.078 | Histone deacetylase 1 | 1 |
| 31195169 | 10.1016/j.ejmech.2019.05.078 | Histone acetyltransferase KAT2B | 1 |
| 31195169 | 10.1016/j.ejmech.2019.05.078 | Histone acetyltransferase KAT2A | 1 |
Data from ChEMBL 36 via Core Engine