Compound Detail
CHEMBL500215
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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)(C4)C2=O)cc1O
Basic Information
| ChEMBL ID | CHEMBL500215 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SSFAIITVXFSDBR-HSFDOICUSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
602.9
MW (Da)
9.71
ALogP
5
HBA
1
HBD
72.8
PSA (Ų)
0.17
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 5.85
Ki 1 meas. best 5.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone acetyltransferase p300 CHEMBL3784 | Kd | 5.85 | 5.445 | 1400.0 | 2 |
| Histone acetyltransferase p300 CHEMBL3784 | Ki | 5.29 | 5.29 | 5100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone acetyltransferase p300 | Kd | = | 1400.0 | nM | 5.85 | Binding affinity to HAT p300 catalytic domain by fluorometric titration | 19086895 |
| Histone acetyltransferase p300 | Ki | = | 5100.0 | nM | 5.29 | Inhibition of HAT p300 catalytic domain by equilibrium dialysis | 19086895 |
| Histone acetyltransferase p300 | Kd | = | 9100.0 | nM | 5.04 | Binding affinity to HAT p300 catalytic domain by isothermal titration calorimetr... | 19086895 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19086895 | 10.1021/jm800657z | Histone acetyltransferase p300 | 10 |
| 19086895 | 10.1021/jm800657z | Histone acetyltransferase KAT2B | 1 |
Data from ChEMBL 36 via Core Engine