Compound Detail
CHEMBL4646604
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C=CC(C)(C)c1cc(-c2oc3cc(O)ccc3c2Cc2cc(-c3cc4cc(C(C)(C)C=C)c(O)cc4oc3=O)c(O)cc2O)c(O)cc1O
Basic Information
| ChEMBL ID | CHEMBL4646604 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GIERNCGWGKGFKX-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
660.7
MW (Da)
8.62
ALogP
9
HBA
6
HBD
164.7
PSA (Ų)
0.07
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 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 |
|---|---|---|---|---|---|---|---|
| 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 | 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