Compound Detail
CHEMBL525213
OBOCHALCOLACTONE Enter ChEMBL ID:
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O=C1C=CC[C@H](C[C@@H]2C[C@H]3C[C@](/C=C/c4ccccc4)(Oc4c(C(=O)/C=C/c5ccccc5)c(O)cc(O)c43)O2)O1
Basic Information
| ChEMBL ID | CHEMBL525213 |
| Name | OBOCHALCOLACTONE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PRJFEGMPMYRWIX-MXIXYQCPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
550.6
MW (Da)
6.32
ALogP
7
HBA
2
HBD
102.3
PSA (Ų)
0.20
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KB CHEMBL398 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KB | IC50 | = | 5000.0 | nM | 5.3 | Cytotoxicity against human KB cells | 15165150 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15165150 | 10.1021/np030510h | KB | 1 |
Data from ChEMBL 36 via Core Engine