Compound Detail
CHEMBL4649115
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C=CC(C)(C)c1cc(C(=O)c2c(-c3cc(-c4cc5cc(C(C)(C)C=C)c(O)cc5oc4=O)c(O)cc3O)oc3cc(O)ccc23)c(O)cc1O
Basic Information
| ChEMBL ID | CHEMBL4649115 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HZPWQKKXZSNZJU-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
674.7
MW (Da)
8.26
ALogP
10
HBA
6
HBD
181.8
PSA (Ų)
0.05
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transcription factor p65 CHEMBL5533 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transcription factor p65 | IC50 | = | 6.0 | nM | 8.22 | Inhibition of NF-kappaB p65 in human HeLa cells nuclear extract by chemiluminesc... | 32525315 |
| HT-29 | IC50 | = | 1600.0 | nM | 5.8 | Cytotoxicity against human HT-29 cells after 3 days by sulforhodamine B assay | 32525315 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32525315 | 10.1021/acs.jnatprod.9b01136 | Transcription factor p65 | 1 |
| 32525315 | 10.1021/acs.jnatprod.9b01136 | No relevant target | 1 |
| 32525315 | 10.1021/acs.jnatprod.9b01136 | Unchecked | 1 |
| 32525315 | 10.1021/acs.jnatprod.9b01136 | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine